32
Molecule 1
 C                 -0.88828700    0.37773200    0.04354100
 C                 -0.26171500    1.16024200    1.06147700
 H                 -0.42723700    1.04992300    2.13269900
 C                  0.64254000    2.06705000    0.43777900
 H                  1.29374100    2.77592600    0.94689700
 C                 -0.37627500    0.82226200   -1.21357700
 H                 -0.65440300    0.41494900   -2.18429000
 C                  0.56829100    1.85930500   -0.97059100
 H                  1.15385600    2.38170200   -1.72582200
 C                  1.58445400   -1.69266900    0.74028100
 H                  0.90910900   -2.31484300    1.32599500
 C                  2.47421200   -0.70600100    1.25727400
 H                  2.59599500   -0.44137100    2.30653400
 C                  3.14854700   -0.10129900    0.15720500
 H                  3.87607800    0.70658400    0.21874500
 C                  1.70944900   -1.69761200   -0.67959900
 H                  1.14662300   -2.32369400   -1.37049600
 C                  2.67465000   -0.71229700   -1.03996100
 H                  2.97697700   -0.45363400   -2.05356900
 Fe                 1.12935300    0.14173100   -0.02043700
 C                 -1.91661600   -0.69203500    0.23756100
 H                 -1.60405700   -1.60069100   -0.30228100
 H                 -1.94864600   -0.96646700    1.31903200
 N                 -3.21929400   -0.31076000   -0.26574100
 C                 -4.14528800   -1.41088500   -0.24996600
 H                 -4.38201900   -1.77589700    0.77701500
 H                 -5.09406500   -1.11455900   -0.72360500
 H                 -3.73578600   -2.26085400   -0.81820200
 C                 -3.75237600    0.86502100    0.37222600
 H                 -4.69748000    1.15704900   -0.11080900
 H                 -3.95788000    0.71931000    1.45868600
 H                 -3.04842800    1.70399800    0.27312000
12
Molecule 2
 C                 -1.24229200    1.21404400    0.00001500
 C                 -0.55545500    0.00000900    0.00000600
 C                 -1.24228500   -1.21404000   -0.00001100
 C                 -2.63666100   -1.20557600   -0.00003000
 C                 -3.33605600   -0.00000400   -0.00002700
 C                 -2.63667700    1.20556700   -0.00000500
 H                 -0.69585000    2.15887200    0.00002000
 H                 -0.69581900   -2.15885400   -0.00002200
 H                 -3.17768700   -2.15494100   -0.00004500
 H                 -4.42827600   -0.00001400   -0.00004800
 H                 -3.17770000    2.15493200   -0.00001600
 I                  1.54852600    0.00000000    0.00000800
42
Molecule 3
 C                  1.56779100   -0.46570200   -0.11501900
 C                  0.35992200   -0.85064300    0.53758100
 C                 -0.72484700   -0.74166200   -0.39143600
 C                  1.23753500   -0.13071000   -1.46226300
 H                  1.94312200    0.21458000   -2.21601500
 C                 -0.16402100   -0.29400400   -1.63234000
 H                 -0.72162100   -0.06924600   -2.53978700
 C                  1.04331600    2.91667600   -0.11694800
 H                  2.02871900    3.17536800   -0.50185400
 C                  0.74829100    2.47489500    1.20590600
 H                  1.46995700    2.33398600    2.00937200
 C                 -0.65167200    2.21282300    1.28044400
 H                 -1.18908400    1.83435800    2.14861400
 C                 -0.17388800    2.92556300   -0.85914800
 H                 -0.27962500    3.18814400   -1.91062100
 C                 -1.22081500    2.49086400    0.00439000
 H                 -2.26469700    2.34844500   -0.27211800
 Fe                 0.21286000    1.05233100   -0.15311900
 C                  2.94177600   -0.45244800    0.47746800
 H                  3.40939900    0.52827100    0.29283200
 H                  2.85545600   -0.55428000    1.58552300
 N                  3.80373400   -1.46370500   -0.09650800
 C                  5.16811400   -1.31532000    0.33370500
 H                  5.30675900   -1.47474300    1.42863400
 H                  5.81148700   -2.03838200   -0.19108200
 H                  5.53386100   -0.30403700    0.09608100
 C                  3.31009200   -2.80318200    0.09488700
 H                  3.95762800   -3.51995900   -0.43296200
 H                  3.27178500   -3.10659500    1.16736400
 H                  2.29493100   -2.89801600   -0.31711500
 C                 -3.05948100   -1.18936500   -1.16091600
 C                 -2.14586200   -0.99955500   -0.11464200
 C                 -2.62815300   -1.06239400    1.20187400
 C                 -3.97355800   -1.30208200    1.46136200
 C                 -4.87278100   -1.48166500    0.41013300
 C                 -4.40753900   -1.42416200   -0.90222800
 H                 -2.70637500   -1.16654200   -2.19385200
 H                 -1.93907300   -0.90782000    2.03478800
 H                 -4.32512000   -1.34445100    2.49523400
 H                 -5.92974200   -1.66800800    0.61375800
 H                 -5.09951900   -1.57073700   -1.73523600
 H                  0.28593800   -1.16258200    1.57823100
80
Molecule 4
 C                 -2.60737300   -1.19420000    0.45499900
 C                 -1.62014400   -0.17400600    0.19874100
 C                 -2.10026000    1.03802500    0.82801800
 C                 -3.64929200   -0.61674200    1.24355700
 H                 -4.53507100   -1.15941700    1.56627900
 C                 -3.33596400    0.74378700    1.48013200
 H                 -3.94672600    1.46684500    2.01865000
 C                 -3.82683900   -0.18675500   -2.44547500
 H                 -3.37141600   -1.04073900   -2.94577600
 C                 -3.29812600    1.13629200   -2.40612100
 H                 -2.37633500    1.46576700   -2.88403400
 C                 -4.17625200    1.94073800   -1.62362600
 H                 -4.03065800    2.99060100   -1.37317600
 C                 -5.03499100   -0.20073100   -1.69046100
 H                 -5.66400800   -1.06962600   -1.50178100
 C                 -5.24959200    1.11412800   -1.18192400
 H                 -6.07203600    1.42460800   -0.53939100
 Fe                -3.47014500    0.37478700   -0.51694000
 C                 -2.69471100   -2.62791000   -0.01332700
 H                 -3.19531600   -2.65754000   -0.99327400
 H                 -1.68719800   -3.05586500   -0.17374000
 N                 -3.47059700   -3.44485800    0.89733600
 C                 -3.92873700   -4.66377600    0.28557800
 H                 -3.10168600   -5.34802800   -0.01538600
 H                 -4.57604800   -5.21584700    0.98451000
 H                 -4.52034000   -4.43830400   -0.61534300
 C                 -2.78512600   -3.68526200    2.14227200
 H                 -3.45053100   -4.20766100    2.84700600
 H                 -1.86616500   -4.30239700    2.01870000
 H                 -2.48975700   -2.73040800    2.60206900
 C                  0.88304600    0.50614200    0.09140900
 C                  2.07900100   -0.46361300    0.01890300
 C                  0.31552000   -1.66674800   -0.73650700
 C                 -0.30842500   -0.27074600   -0.54873100
 H                  1.09981800    1.43192100   -0.46014200
 H                 -0.47271500    0.13634200   -1.55996500
 C                  1.71759100   -1.29381600   -1.22398600
 H                  2.36920400   -2.17023300   -1.36626000
 H                  1.71066800   -0.70140000   -2.15344800
 C                  1.86174300   -1.51110600    1.12455900
 H                  2.73398500   -2.17717600    1.20795300
 H                  1.71839500   -1.03660600    2.10774800
 C                  0.61551100   -2.28723200    0.64079000
 H                  0.82173300   -3.36453000    0.54602200
 H                 -0.23217500   -2.18194300    1.33197600
 H                 -0.25366100   -2.31682900   -1.41449400
 C                  3.41850000    0.25550000    0.03562300
 H                  3.41632700    1.00613300   -0.77553500
 H                  3.49392800    0.83602800    0.97343900
 C                  4.65353300   -0.62229100   -0.11028600
 H                  4.69143000   -1.36040900    0.70952800
 H                  4.58319800   -1.21122700   -1.04192800
 C                  5.95306300    0.17027200   -0.11945600
 H                  6.01814700    0.77419900    0.80403300
 H                  5.93052800    0.90011000   -0.94924700
 C                  7.19842400   -0.69510900   -0.24293500
 H                  7.22172900   -1.42073800    0.59062800
 H                  7.13101300   -1.30337800   -1.16352300
 C                  8.49816600    0.09584700   -0.25688500
 H                  8.56216400    0.70920600    0.66071400
 H                  8.47798300    0.81722800   -1.09437900
 C                  9.74503700   -0.77052500   -0.36986700
 H                  9.76223400   -1.48953800    0.46844100
 H                  9.67686600   -1.38432700   -1.28570200
 C                 11.03837500    0.02831500   -0.38500100
 H                 11.15126400    0.62297300    0.53593700
 H                 11.92042700   -0.62464800   -0.46885100
 H                 11.06324100    0.73143800   -1.23322400
 C                 -1.27136800    3.00235100    2.10510100
 C                 -1.46048300    2.36890100    0.86951200
 C                 -1.04163800    3.03654600   -0.28874700
 C                 -0.43947900    4.28891400   -0.21433000
 C                 -0.25084100    4.90563900    1.02263200
 C                 -0.67268200    4.25830300    2.18225400
 H                 -1.58936700    2.49013600    3.01653500
 H                 -1.20009100    2.56192700   -1.25798200
 H                 -0.12081700    4.79193500   -1.13073300
 H                  0.21995100    5.88982300    1.08117300
 H                 -0.53141000    4.73255200    3.15665200
 H                  0.67612200    0.80379000    1.12992300
41
Molecule 5
 C                  2.02856900   -0.75567300   -0.58288800
 C                  1.95598400   -1.56011400    0.72877500
 O                  2.94907700   -1.89652400    1.32666600
 N                  0.78114800    0.04017800   -0.72142300
 H                  0.58093400    0.28477600   -1.69216600
 C                  0.57828900    1.20072200    0.10463000
 O                  1.00380900    1.29818300    1.21757900
 O                 -0.16556400    2.04833300   -0.57955000
 C                 -0.88223500    3.14418000    0.08471900
 C                 -1.68944600    3.74946600   -1.05026400
 H                 -2.28701700    4.59316800   -0.67720400
 H                 -1.02479100    4.11809700   -1.84509700
 H                 -2.36807000    2.99878900   -1.48027600
 C                 -1.79267600    2.54978500    1.14928400
 H                 -1.21373600    2.09918500    1.96646200
 H                 -2.42751500    3.34208700    1.57138500
 H                 -2.44180400    1.78156100    0.70292100
 C                  0.11622400    4.14067300    0.65230600
 H                  0.80174400    4.48815900   -0.13496900
 H                 -0.42530100    5.01446400    1.04325000
 H                  0.70228900    3.69690000    1.46662000
 Pd                -0.73005000   -1.17809500   -0.01408700
 C                 -3.11794800   -1.51623300   -0.24618300
 O                 -2.50360200   -0.62107000   -0.91105400
 O                 -2.42571300   -2.23543000    0.53024300
 H                  1.90886600   -1.53164200   -1.35872900
 C                  3.33314000   -0.01346200   -0.90561300
 H                  3.10808800    0.60861300   -1.79456000
 C                  3.87515500    0.89429400    0.19585400
 H                  4.02710000    0.31811300    1.11884800
 H                  4.84501300    1.30843900   -0.11893500
 H                  3.21065000    1.73540200    0.42706700
 C                  4.38870600   -1.03886600   -1.32030500
 H                  4.04626800   -1.65862200   -2.16457500
 H                  5.31500000   -0.53246800   -1.62902700
 H                  4.61807700   -1.70331300   -0.47526600
 O                  0.74505300   -1.91679800    1.05335200
 C                 -4.59351500   -1.68201900   -0.35149800
 H                 -4.95184100   -1.30715100   -1.31809700
 H                 -4.86554800   -2.73583000   -0.21131900
 H                 -5.07011900   -1.09765400    0.45084300
41
Molecule 6
 C                 -1.17431600   -1.44642000    0.15512000
 C                 -0.48215800   -2.67095100    0.73873500
 O                 -1.04614500   -3.71520300    0.95038200
 N                 -0.23876800   -0.32599000    0.18133400
 H                  1.25155400    2.18309100   -0.27071600
 C                 -0.67435600    0.92663100    0.25953000
 O                  0.04941100    1.94023400    0.32045200
 O                 -2.00088600    1.02143500    0.27913900
 C                 -2.71414300    2.29014000    0.24347600
 C                 -4.16910800    1.84665800    0.21819600
 H                 -4.83314300    2.72234800    0.19382000
 H                 -4.36881300    1.22925900   -0.66972100
 H                 -4.40515000    1.25201200    1.11244900
 C                 -2.41496400    3.09113300    1.50289100
 H                 -1.36375900    3.40184500    1.53251500
 H                 -3.05297300    3.98688700    1.52987100
 H                 -2.63354900    2.48842400    2.39696500
 C                 -2.36304100    3.05156300   -1.02756400
 H                 -2.53521400    2.41872600   -1.91125700
 H                 -3.00736400    3.93880600   -1.11306900
 H                 -1.31615500    3.37823700   -1.02092600
 Pd                 1.62688800   -0.85083900    0.46900000
 C                  3.12935800    1.70389400   -0.52406600
 O                  3.00090500    0.56398600   -0.04048300
 O                  2.16769200    2.52006400   -0.70429600
 H                 -2.02932300   -1.21853700    0.81079000
 C                 -1.72352000   -1.71051800   -1.26355400
 H                 -2.04384400   -0.71954000   -1.62862000
 C                 -0.64963900   -2.24449600   -2.20286400
 H                 -0.31772800   -3.24906500   -1.89432600
 H                 -1.03650400   -2.32442000   -3.23010500
 H                  0.23091200   -1.58385200   -2.22729500
 C                 -2.94918200   -2.61387400   -1.22167400
 H                 -3.74414900   -2.17343300   -0.59936900
 H                 -3.35404600   -2.75944400   -2.23502100
 H                 -2.69816900   -3.59611000   -0.79710600
 O                  0.80211700   -2.50682500    0.98361800
 C                  4.49079500    2.18827000   -0.90661200
 H                  4.43383600    2.76200500   -1.84081900
 H                  4.84948300    2.87161200   -0.12121700
 H                  5.18951300    1.34995100   -1.00035300
65
Molecule 7
 C                  3.13428700   -0.74015700   -0.04564000
 C                  2.93946500   -2.15896700   -0.58561600
 O                  3.86158400   -2.91591300   -0.77832100
 N                  1.86711600   -0.04030400   -0.10662200
 C                  1.76413900    1.28086000   -0.30657800
 O                  0.70930200    1.88002400   -0.51112900
 O                  2.96564900    1.89383400   -0.24869200
 C                  3.11390900    3.31140700   -0.47795800
 C                  4.61495800    3.52362400   -0.34126600
 H                  4.87000100    4.58162300   -0.49948200
 H                  4.95516200    3.22629200    0.66153600
 H                  5.15621000    2.91678900   -1.08173300
 C                  2.64768800    3.67151700   -1.88386500
 H                  1.57035200    3.49419200   -1.98986800
 H                  2.86158400    4.73114100   -2.08960600
 H                  3.18328100    3.06204800   -2.62744700
 C                  2.36414800    4.09952600    0.59017000
 H                  2.68564400    3.77788600    1.59249500
 H                  2.58291600    5.17301100    0.48716500
 H                  1.28279300    3.94289500    0.49535200
 Pd                 0.31459900   -1.20817500   -0.31345500
 C                 -2.31093800   -0.97633000    0.91859700
 C                 -1.31901200    0.01717100    0.59338300
 H                 -0.78514200    0.24138500   -0.39016300
 C                 -1.48123100    1.12153700    1.48278000
 H                 -0.89727100    2.03698200    1.42675100
 C                 -3.06153200   -0.47572300    2.01940200
 H                 -3.88181600   -0.99226300    2.51629000
 C                 -2.55641500    0.81531000    2.35661200
 H                 -2.95330300    1.46688400    3.13346900
 C                 -3.50647800    1.27906200   -1.54266600
 H                 -2.83774700    1.05807400   -2.37376400
 C                 -3.44709300    2.44562900   -0.72812400
 H                 -2.71591800    3.24694200   -0.82009100
 C                 -4.47720000    2.34768100    0.25155700
 H                 -4.67915900    3.06986400    1.04106400
 C                 -4.56673300    0.45508800   -1.06249200
 H                 -4.86118200   -0.51351200   -1.46451600
 C                 -5.16762300    1.11763400    0.04748500
 H                 -5.99349800    0.73979900    0.64815400
 Fe                -3.19147600    0.77756600    0.41241100
 C                 -2.29336200   -2.37870700    0.40161800
 H                 -1.96850200   -3.03404200    1.22443400
 H                 -3.29168500   -2.72858700    0.08007400
 N                 -1.31233600   -2.54185700   -0.68818500
 C                 -0.85625500   -3.93294600   -0.77486200
 H                 -1.70746200   -4.60405700   -0.98841500
 H                 -0.09747100   -4.01775400   -1.56121100
 H                 -0.38164800   -4.22326100    0.17058400
 C                 -1.89081800   -2.12080300   -1.96931600
 H                 -1.12185000   -2.15893600   -2.75164300
 H                 -2.72924600   -2.78414200   -2.25180400
 H                 -2.26671200   -1.09495900   -1.87983400
 H                  3.86573600   -0.24573300   -0.70563400
 C                  3.72760500   -0.74693500    1.38178500
 H                  3.68349600    0.30992900    1.69591500
 C                  2.87819400   -1.56708600    2.34439600
 H                  2.90880300   -2.63852400    2.08553400
 H                  3.24660800   -1.46518200    3.37688000
 H                  1.82734100   -1.23732500    2.32672900
 C                  5.18661100   -1.18234400    1.39170900
 H                  5.79577300   -0.53564300    0.74048200
 H                  5.60120500   -1.12224400    2.41032400
 H                  5.29276900   -2.21370900    1.02648800
 O                  1.68914200   -2.51640700   -0.80826800
65
Molecule 8
 C                  2.94763600   -0.75585400   -0.08258500
 C                  2.71846600   -1.98930500   -0.98582300
 O                  3.68215700   -2.58869300   -1.42011300
 N                  1.68843600   -0.03144100    0.07206800
 C                  1.65612400    1.25276900    0.01603500
 O                  0.52766700    1.92798000   -0.00711000
 O                  2.76978300    1.94721500   -0.01333800
 C                  2.87466700    3.37649600   -0.30399600
 C                  4.38020700    3.58778000   -0.33299800
 H                  4.61048400    4.64291800   -0.53676300
 H                  4.82488000    3.31040300    0.63334700
 H                  4.84087400    2.96881400   -1.11600700
 C                  2.26197900    3.67735700   -1.66419100
 H                  1.17405100    3.53585700   -1.66172700
 H                  2.47357400    4.72171200   -1.93601300
 H                  2.70450600    3.02845600   -2.43444800
 C                  2.23948900    4.18260900    0.82002000
 H                  2.66268200    3.88195300    1.78975800
 H                  2.45521200    5.25053000    0.66978000
 H                  1.15150200    4.04861800    0.85124000
 Pd                 0.10184500   -1.25106000   -0.09774600
 C                 -2.56179400   -1.05093900    0.93021100
 C                 -1.29770500   -0.37400000    0.99544200
 H                 -0.23239000    1.29791900    0.00657500
 C                 -1.49377100    0.73971100    1.87659600
 H                 -0.75186400    1.48926100    2.14891400
 C                 -3.51262300   -0.37706400    1.75140200
 H                 -4.55698800   -0.64957000    1.90018500
 C                 -2.84499000    0.73757500    2.33720400
 H                 -3.29475000    1.47310200    3.00321200
 C                 -2.36513500    1.51701400   -1.57956700
 H                 -1.49540400    1.22808200   -2.16946700
 C                 -2.44388900    2.62387200   -0.68079200
 H                 -1.64180000    3.32511100   -0.45721200
 C                 -3.74852300    2.63833300   -0.11044600
 H                 -4.11453300    3.34881000    0.62896800
 C                 -3.62555200    0.84996600   -1.56014600
 H                 -3.89494400   -0.03604900   -2.13343000
 C                 -4.47893700    1.54173200   -0.65304500
 H                 -5.50274500    1.26775700   -0.40340500
 Fe                -2.81225700    0.87540500    0.31284500
 C                 -2.65394100   -2.36765600    0.24337800
 H                 -2.70471100   -3.15878400    1.00823300
 H                 -3.55187800   -2.47906700   -0.38752200
 N                 -1.42902900   -2.60567700   -0.57049100
 C                 -0.92192700   -3.97319600   -0.38716700
 H                 -1.67026300   -4.71232000   -0.72649100
 H                  0.00809500   -4.08247600   -0.96014400
 H                 -0.69894400   -4.14074500    0.67458000
 C                 -1.68587900   -2.36750000   -1.99822200
 H                 -0.74391200   -2.47508700   -2.55194300
 H                 -2.42640100   -3.09270600   -2.38379300
 H                 -2.06863800   -1.34955300   -2.13183300
 H                  3.67500100   -0.10981900   -0.59700400
 C                  3.54973400   -1.13813700    1.28644900
 H                  3.50452100   -0.21176300    1.88802600
 C                  2.73483400   -2.20860000    2.00279000
 H                  2.77027500   -3.16125300    1.45004800
 H                  3.13734300   -2.39130800    3.01100800
 H                  1.67849700   -1.91397600    2.10693200
 C                  5.01244700   -1.54149300    1.15016600
 H                  5.61022500   -0.72676300    0.71199300
 H                  5.43904200   -1.78350800    2.13604400
 H                  5.11172100   -2.41509600    0.49066300
 O                  1.48165800   -2.30778000   -1.19634700
72
Molecule 9
 C                 -2.98270100   -0.98809400    0.24125100
 C                 -2.68972700   -2.06359800    1.30756700
 O                 -3.62327100   -2.68041100    1.80505000
 N                 -1.78683900   -0.20224700   -0.03273300
 C                 -1.89084800    1.06803500   -0.34792200
 O                 -0.95822300    1.89190800   -0.45143900
 O                 -3.17531600    1.46699900   -0.58923100
 C                 -3.53778700    2.84065000   -0.76932000
 C                 -3.19217700    3.66283700    0.46942700
 H                 -3.60736000    4.67853000    0.37453400
 H                 -3.62986400    3.19297900    1.36352300
 H                 -2.10742500    3.73644100    0.61117200
 C                 -2.89282500    3.41501300   -2.02808700
 H                 -3.13188100    2.77893400   -2.89428500
 H                 -3.28066000    4.42737800   -2.22287000
 H                 -1.80338100    3.45401200   -1.91180800
 C                 -5.05137200    2.76994700   -0.94231000
 H                 -5.51545500    2.32277600   -0.05082500
 H                 -5.47241400    3.77507100   -1.09659400
 H                 -5.30536600    2.14190400   -1.80910500
 Pd                -0.13677200   -1.29550100    0.29350600
 C                  2.26303800   -1.46889400   -1.25457400
 C                  1.12654300   -0.61572000   -1.05629900
 H                 -0.20750700    2.43963200    0.73173700
 C                  1.22926600    0.41398900   -2.03645600
 H                  0.55257100    1.26348900   -2.10302200
 C                  3.02832400   -1.00933900   -2.37060700
 H                  3.94132000   -1.45239000   -2.76971100
 C                  2.37485000    0.16499900   -2.85800200
 H                  2.71994300    0.78575000   -3.68559500
 C                  3.24261400    1.16860400    0.93853600
 H                  2.60859500    0.93367700    1.79188400
 C                  3.00988100    2.22622400    0.01188200
 H                  2.17048900    2.91747700    0.04745600
 C                  4.02349200    2.16702600   -0.98811800
 H                  4.10436000    2.82148900   -1.85507900
 C                  4.39775500    0.44899900    0.50545900
 H                  4.82875800   -0.42644300    0.99090200
 C                  4.88030000    1.06620400   -0.68711500
 H                  5.73681900    0.73973300   -1.27595800
 Fe                 2.96648500    0.42592600   -0.94918800
 C                  2.35269800   -2.72793900   -0.46454600
 H                  1.99332100   -3.56304400   -1.08826300
 H                  3.37896000   -2.98453100   -0.13931000
 N                  1.44894100   -2.64769000    0.70968400
 C                  0.89349800   -3.96046000    1.04046900
 H                  1.69853600   -4.66198000    1.33513400
 H                  0.16051400   -3.84422500    1.84896700
 H                  0.35901200   -4.36064000    0.16882600
 C                  2.14419100   -2.09389100    1.87302800
 H                  1.42364400   -1.92514100    2.68378300
 H                  2.93997700   -2.78514900    2.21696800
 H                  2.58490700   -1.13437800    1.59132900
 H                 -3.75822900   -0.33482800    0.67029400
 C                 -3.58247500   -1.60835800   -1.04341500
 H                 -3.56711400   -0.78836700   -1.78201900
 C                 -2.73408100   -2.75214100   -1.58744100
 H                 -2.75617500   -3.61444400   -0.90045200
 H                 -3.11111600   -3.09125100   -2.56660800
 H                 -1.68436800   -2.44041700   -1.70844200
 C                 -5.03092300   -2.03222800   -0.83531800
 H                 -5.65435100   -1.16779000   -0.55364500
 H                 -5.45128800   -2.46979400   -1.75659400
 H                 -5.09371600   -2.76611300   -0.01890100
 O                 -1.44758600   -2.25502200    1.58492100
 C                  0.58229800    2.49223900    2.53397900
 C                  1.29306500    3.45093800    3.46059100
 H                  1.34880000    3.02428700    4.46906400
 H                  2.31480300    3.60494400    3.07820400
 H                  0.79316800    4.42928000    3.47521700
 O                  0.21272400    3.07950200    1.41602400
 O                  0.42491900    1.32220500    2.79756000
65
Molecule 10a
 C                 -3.15358600    0.17927300   -0.06599300
 C                 -1.75063400   -0.40017800    0.12743700
 O                 -0.94386200   -0.20248000   -0.84350100
 N                 -3.98121300   -0.34412200    0.98973400
 H                 -3.48266700   -0.81862000    1.73673200
 C                 -5.33069700   -0.44033000    0.98863600
 O                 -5.98037600   -0.95361300    1.87432500
 O                 -5.84072600    0.11401900   -0.13089600
 C                 -7.26629300    0.16097400   -0.36365300
 C                 -7.37056100    0.85784700   -1.71257700
 H                 -8.42395900    0.95653400   -2.01246200
 H                 -6.92417200    1.86199300   -1.66269000
 H                 -6.83823900    0.28196400   -2.48388800
 C                 -7.83356600   -1.25150100   -0.44429100
 H                 -7.74205400   -1.76086800    0.52282500
 H                 -8.89491300   -1.21173300   -0.73183400
 H                 -7.29283800   -1.83361400   -1.20600100
 C                 -7.94727300    0.98658200    0.72169000
 H                 -7.49708900    1.98964900    0.77414100
 H                 -9.01619300    1.10207800    0.48777100
 H                 -7.84523800    0.49923700    1.69918900
 Pd                 1.11257500   -0.38016200   -0.87381600
 C                  3.81614000   -1.30443100   -0.56494700
 C                  3.02479800   -0.28307400   -1.17019200
 C                  3.90521000    0.58600600   -1.88197000
 H                  3.63469300    1.48891900   -2.42801600
 C                  5.18373600   -1.08896500   -0.90101200
 H                  6.03876000   -1.68791500   -0.59002000
 C                  5.23395200    0.07760400   -1.72374200
 H                  6.13977000    0.52568000   -2.13085600
 C                  3.51322300    1.53841800    1.61662100
 H                  2.44774100    1.53885600    1.84197500
 C                  4.17457300    2.44864600    0.74398700
 H                  3.70048000    3.25042200    0.18014200
 C                  5.55836100    2.11110100    0.71856800
 H                  6.32741600    2.60892300    0.12997900
 C                  4.48996200    0.62970700    2.12408300
 H                  4.31034400   -0.19141800    2.81663600
 C                  5.75295500    0.98516400    1.56994400
 H                  6.69729100    0.47453900    1.75213800
 Fe                 4.43457800    0.53590800    0.07883100
 C                  3.07673800   -2.42497900    0.06598600
 H                  3.01138500   -3.25889100   -0.65095500
 H                  3.53139100   -2.81901300    0.99026300
 N                  1.68076700   -1.97882300    0.35716500
 C                  0.72362400   -3.08020700    0.16537400
 H                  1.00826000   -3.92964500    0.81215100
 H                 -0.27496700   -2.72441900    0.45149500
 H                  0.72938600   -3.40252000   -0.88355100
 C                  1.57437100   -1.48759800    1.74380200
 H                  0.55296300   -1.11618000    1.90413800
 H                  1.77964600   -2.32033900    2.44036900
 H                  2.31310300   -0.69620100    1.89234700
 H                 -3.52990500   -0.16030800   -1.04470000
 C                 -3.13486600    1.72851600   -0.07776500
 H                 -4.19720900    2.00533300    0.02480000
 C                 -2.37703800    2.28982900    1.11790500
 H                 -1.29427700    2.09840900    1.02779400
 H                 -2.51514100    3.37909100    1.19626800
 H                 -2.72433200    1.83460500    2.05736900
 C                 -2.63681500    2.30316600   -1.39567800
 H                 -3.21451900    1.90707100   -2.24557800
 H                 -2.73818600    3.39972700   -1.40081400
 H                 -1.58064200    2.05067300   -1.56588100
 O                 -1.47608100   -0.98755100    1.17545800
65
Molecule 10b
 C                 -2.93840000    0.68369900    0.03694200
 C                 -1.43812400    0.86157500   -0.02938100
 O                 -0.92175100    1.72341800   -0.78198300
 N                 -3.22133100   -0.58805000    0.65210100
 H                 -2.47645700   -1.02244000    1.18509300
 C                 -4.35754200   -1.31302300    0.49914800
 O                 -4.54424700   -2.39746500    1.00501600
 O                 -5.22958700   -0.65420100   -0.28790000
 C                 -6.52806300   -1.21015700   -0.60353800
 C                 -7.15023600   -0.14342500   -1.49263800
 H                 -8.15869400   -0.44862200   -1.80714700
 H                 -7.22551900    0.81195600   -0.95270500
 H                 -6.53575700    0.01464200   -2.39108800
 C                 -6.36625800   -2.51890600   -1.36710700
 H                 -5.89676300   -3.28215400   -0.73447900
 H                 -7.35116800   -2.88206800   -1.69654800
 H                 -5.74189400   -2.36232800   -2.25985800
 C                 -7.34307000   -1.38971300    0.67159900
 H                 -7.41055400   -0.43598600    1.21693500
 H                 -8.36393100   -1.71277200    0.41890800
 H                 -6.88135700   -2.14048400    1.32465800
 Pd                 1.04008800    1.06359700    0.04860500
 C                  3.80244500    0.66217300    0.65053900
 C                  2.49132100    0.19627300    0.97575400
 C                  2.62772000   -0.88052200    1.89622100
 H                  1.81760100   -1.47939500    2.30881500
 C                  4.75769800   -0.10904600    1.37655700
 H                  5.84187300   -0.00679000    1.34908600
 C                  4.02410600   -1.05925300    2.15195800
 H                  4.46108700   -1.81643100    2.80232800
 C                  2.80508700   -1.95147600   -1.58064500
 H                  1.97933700   -1.47258000   -2.10471800
 C                  2.67145600   -2.94797100   -0.57284600
 H                  1.73211700   -3.34272200   -0.18933800
 C                  3.97720100   -3.30419600   -0.12746400
 H                  4.21152800   -4.02564700    0.65370000
 C                  4.19697900   -1.68512600   -1.75326700
 H                  4.63930700   -0.97535300   -2.45157000
 C                  4.92050500   -2.52173200   -0.85478300
 H                  6.00247100   -2.54644300   -0.73415600
 Fe                 3.63813500   -1.32036100    0.18244800
 C                  3.90148800    1.90358400   -0.16000100
 H                  4.06572800    2.75982200    0.51365000
 H                  4.72305800    1.90647400   -0.89605400
 N                  2.59746100    2.12709900   -0.85786000
 C                  2.22888800    3.54748100   -0.85794400
 H                  2.98215900    4.14726000   -1.40076900
 H                  1.25218400    3.66790200   -1.34615600
 H                  2.15019800    3.90955600    0.17497700
 C                  2.67024700    1.63399400   -2.24004700
 H                  1.67707300    1.68914300   -2.70585600
 H                  3.38185800    2.24168700   -2.82872900
 H                  3.00460100    0.59245000   -2.22319200
 H                 -3.31542400    0.68645400   -0.99763000
 C                 -3.60403800    1.86829400    0.78385300
 H                 -4.65334600    1.54798400    0.89673600
 C                 -3.00807200    2.06678900    2.17070500
 H                 -1.97392500    2.44507500    2.11288200
 H                 -3.59635000    2.79736900    2.74634100
 H                 -2.99197200    1.12414500    2.73759300
 C                 -3.58805400    3.14854700   -0.03842900
 H                 -4.06140400    2.99807900   -1.02128400
 H                 -4.13907300    3.94625500    0.48312400
 H                 -2.55932900    3.49553500   -0.21462500
 O                 -0.70159800    0.14997500    0.72496400
41
Molecule 11
 C                 -1.97131100   -0.16328400    0.59397100
 C                 -2.55554000   -0.41224500   -0.81054100
 O                 -3.66651600   -0.07457900   -1.13003700
 N                 -0.49693500   -0.05085300    0.46699000
 H                  0.08158900   -0.37593900    1.29434400
 C                  0.05771100    1.12389200   -0.15232100
 O                 -0.52442300    1.76415600   -0.97964500
 O                  1.26542600    1.30829100    0.33533800
 C                  2.20170200    2.25923600   -0.26906500
 C                  3.46295200    2.04815900    0.55074500
 H                  4.25411700    2.72905300    0.20659600
 H                  3.26829100    2.24235400    1.61504400
 H                  3.82099100    1.01360500    0.44777500
 C                  2.42064900    1.87625600   -1.72520400
 H                  1.51043100    2.02400000   -2.32101300
 H                  3.21939000    2.50015600   -2.15140700
 H                  2.73127900    0.82285000   -1.79756900
 C                  1.66499500    3.67313500   -0.10761600
 H                  1.45738400    3.88478800    0.95182000
 H                  2.41915000    4.39246000   -0.45867400
 H                  0.74550400    3.81759500   -0.68857400
 Pd                -0.00011200   -1.53314500   -0.81286500
 C                  2.04157100   -1.82915400    1.18971300
 O                  1.76637300   -2.02029400   -0.06025000
 O                  1.29622800   -1.27491600    1.99778600
 H                 -2.09876000   -1.13227400    1.10700100
 C                 -2.64620500    0.88374800    1.49201100
 H                 -1.98353900    0.98321000    2.37260800
 C                 -2.85350200    2.26632500    0.87879500
 H                 -3.41077000    2.18807200   -0.06485600
 H                 -3.43821000    2.88618600    1.57532600
 H                 -1.91332500    2.79254500    0.67497200
 C                 -3.97747600    0.31024800    1.98010800
 H                 -3.84140900   -0.65568500    2.49197300
 H                 -4.45336700    1.00250200    2.68994600
 H                 -4.65805600    0.15976000    1.13029700
 O                 -1.75306800   -1.11082100   -1.58029300
 C                  3.39995600   -2.33248200    1.60042700
 H                  4.17213000   -1.72112100    1.10919200
 H                  3.51412600   -2.26350300    2.68813900
 H                  3.54155900   -3.36765100    1.26059500
73
Molecule 12
 C                 -3.02157400   -0.19007300    0.14916000
 C                 -1.77216800    0.64223200    0.22170600
 O                 -1.48268900    1.46688100   -0.68749200
 N                 -3.93323400    0.43985900   -0.76798100
 H                 -3.55195500    1.09658800   -1.43948300
 C                 -5.27852200    0.25157800   -0.80503000
 O                 -6.01467900    0.78819800   -1.60111600
 O                 -5.65439500   -0.60479900    0.16233000
 C                 -7.04097300   -0.99020300    0.33121900
 C                 -6.98864600   -1.94303500    1.51615800
 H                 -7.99591100   -2.31625200    1.75063200
 H                 -6.34002400   -2.80285600    1.29234700
 H                 -6.58973900   -1.43065100    2.40397500
 C                 -7.88811800    0.23259000    0.66007800
 H                 -7.90952700    0.92938000   -0.18679400
 H                 -8.91654700   -0.08008300    0.89440100
 H                 -7.47859700    0.75221600    1.53949600
 C                 -7.53529800   -1.70912800   -0.91807000
 H                 -6.88457900   -2.56686200   -1.14719200
 H                 -8.55455700   -2.08796500   -0.75103200
 H                 -7.54452600   -1.02937200   -1.77908400
 Pd                 0.43512000    1.66836200    0.19248000
 C                  2.10479900   -1.03932400    0.68025400
 C                  2.03739100   -0.82996100   -0.73396200
 H                  2.02962100    0.13011500   -1.24969900
 C                  2.00460900   -2.10424700   -1.37062300
 H                  1.97717900   -2.27341100   -2.44562100
 C                  2.11269200   -2.45178700    0.90148200
 H                  2.16472600   -2.94002800    1.87395800
 C                  2.04663000   -3.10611300   -0.36097500
 H                  2.05773200   -4.18254200   -0.52326500
 C                  5.35119600   -0.83878300   -0.76758100
 H                  5.35914200    0.18243400   -1.14553100
 C                  5.25823600   -2.01805300   -1.56132100
 H                  5.16876000   -2.05255400   -2.64587700
 C                  5.26886700   -3.14141500   -0.68442800
 H                  5.18652400   -4.18573400   -0.98149500
 C                  5.41796700   -1.23356100    0.60131600
 H                  5.48886600   -0.56734900    1.45951500
 C                  5.36751600   -2.65678200    0.65211100
 H                  5.37931700   -3.26607100    1.55460700
 Fe                 3.69743100   -1.91895000   -0.25303800
 C                  2.01635800   -0.05722500    1.81062500
 H                  1.05843800   -0.22420000    2.32527300
 H                  2.82203100   -0.24653700    2.54385200
 N                  2.04871100    1.37407200    1.44715400
 C                  1.76040700    2.19180500    2.64060600
 H                  2.53693000    2.02356000    3.40809200
 H                  1.74273400    3.24495900    2.33270300
 H                  0.78121400    1.90970300    3.04915500
 C                  3.36059500    1.76045700    0.91044300
 H                  3.36305600    2.84149300    0.73888400
 H                  4.13906300    1.50567000    1.64998200
 H                  3.56438100    1.22557100   -0.02128600
 C                  1.75338400    3.98066700   -0.79225700
 O                  1.69995300    4.43448400    0.34146500
 O                  1.42672800    2.76675300   -1.12321500
 H                 -3.46545000   -0.21860700    1.15648400
 C                 -2.67328600   -1.65049800   -0.25566400
 H                 -3.66370100   -2.11354600   -0.39980700
 C                 -1.91180400   -1.70689100   -1.57290600
 H                 -0.88672900   -1.31676400   -1.46193500
 H                 -1.82792000   -2.74609300   -1.92494800
 H                 -2.41906800   -1.12528000   -2.35682800
 C                 -1.95273700   -2.41011000    0.84884400
 H                 -2.50259100   -2.35671400    1.80146500
 H                 -1.85389100   -3.47148700    0.57460900
 H                 -0.94165600   -2.01097700    1.01641500
 O                 -0.93716700    0.46726800    1.16477500
 C                  2.23660300    4.79999000   -1.96633100
 H                  2.57996700    5.78265900   -1.62246100
 H                  3.04798000    4.27225400   -2.48810700
 H                  1.41549100    4.92279700   -2.68778300
73
Molecule 13
 C                 -3.39861200    0.08758600    0.01961100
 C                 -1.92863500   -0.28958600    0.17570400
 O                 -1.21313500   -0.01708900   -0.85840200
 N                 -4.13276400   -0.64345000    1.01939500
 H                 -3.58327400   -1.03030400    1.77998800
 C                 -5.45734200   -0.92144200    1.00725300
 O                 -6.02827700   -1.56670900    1.86014000
 O                 -6.03790900   -0.38334200   -0.08430300
 C                 -7.45883900   -0.50429600   -0.31887500
 C                 -7.65779400    0.26099000   -1.61915200
 H                 -8.71586900    0.24000600   -1.91803600
 H                 -7.34696800    1.30936700   -1.49995000
 H                 -7.05644000   -0.18657100   -2.42409000
 C                 -7.83836800   -1.97001900   -0.49411400
 H                 -7.67075900   -2.52666400    0.43619700
 H                 -8.89921500   -2.05049100   -0.77488600
 H                 -7.23554700   -2.42392300   -1.29537900
 C                 -8.23563900    0.15361200    0.81553900
 H                 -7.91327000    1.19866700    0.93975400
 H                 -9.31088300    0.15164800    0.58221600
 H                 -8.07216000   -0.38266300    1.75834500
 Pd                 0.76610100    0.15445400   -0.59586500
 C                  3.31820000   -1.07135100   -1.15455900
 C                  2.95787700    0.25535800   -0.71695700
 H                  2.35844800    0.60168200    0.20344700
 C                  3.98662500    1.15512500   -1.13823900
 H                  4.02017900    2.21475800   -0.89493100
 C                  4.55191100   -0.96733100   -1.85411700
 H                  5.08867600   -1.79048000   -2.32393000
 C                  4.96437800    0.39849100   -1.83407700
 H                  5.89220700    0.78551500   -2.25232900
 C                  4.54619000   -0.29311700    2.10811700
 H                  3.62029100   -0.10446700    2.65064700
 C                  5.46327000    0.70835000    1.68085500
 H                  5.34531100    1.77919000    1.83702500
 C                  6.52080100    0.06311100    0.97609900
 H                  7.36826100    0.55611900    0.50229400
 C                  5.03147300   -1.55770700    1.66250700
 H                  4.55273900   -2.52294100    1.82270900
 C                  6.25290000   -1.33686900    0.96139200
 H                  6.86315400   -2.10015300    0.48113000
 Fe                 4.73470200   -0.30574300    0.07425100
 C                  2.36548400   -2.22090500   -1.15041400
 H                  2.05543500   -2.40558200   -2.19087200
 H                  2.81663100   -3.15546000   -0.77151000
 N                  1.14152400   -1.90386200   -0.38451700
 C                  0.03424000   -2.75691700   -0.83507600
 H                  0.33617900   -3.81793100   -0.78305000
 H                 -0.82597500   -2.59210500   -0.17752000
 H                 -0.24123100   -2.49982600   -1.86539000
 C                  1.36234200   -2.10800000    1.05877500
 H                  0.46573200   -1.77045600    1.59436200
 H                  1.55411000   -3.17764200    1.25849200
 H                  2.23438800   -1.52594200    1.37731700
 C                  1.07132500    2.81409800    0.23584600
 O                  1.91564600    2.37067400    1.01042800
 O                  0.44730000    2.11881600   -0.66031500
 H                 -3.73317400   -0.21178500   -0.98541900
 C                 -3.58841200    1.62219600    0.14388000
 H                 -4.68213500    1.74166000    0.22218700
 C                 -2.95004000    2.17020300    1.41362700
 H                 -1.85058200    2.12886500    1.35104800
 H                 -3.23681900    3.22166000    1.56947400
 H                 -3.26053000    1.59941300    2.30132600
 C                 -3.11672500    2.37328000   -1.09335400
 H                 -3.57859900    1.96868300   -2.00769400
 H                 -3.39642400    3.43619100   -1.01913600
 H                 -2.02481900    2.31082300   -1.20615500
 O                 -1.52239900   -0.78196300    1.22398500
 C                  0.64104300    4.26074100    0.27425400
 H                  1.37751200    4.85827700    0.82451300
 H                  0.49322600    4.65262100   -0.74056300
 H                 -0.32774600    4.31915200    0.79406100
103
Molecule 14
 Pd                 1.29248400   -0.56255200   -0.30643500
 C                  4.10641800   -1.01001200    0.06812500
 C                  3.05372000   -1.09437300   -0.91194300
 C                  3.60671500   -0.81907100   -2.20246100
 H                  3.06403200   -0.78356800   -3.14496000
 C                  5.28592800   -0.62085700   -0.62914700
 H                  6.25138800   -0.41824800   -0.16703600
 C                  4.98088700   -0.49808500   -2.01477400
 H                  5.67389900   -0.17725200   -2.79176300
 C                  3.26717100    2.13933800    0.50785000
 H                  3.07755400    1.92468600    1.55784000
 C                  2.25812900    2.09783800   -0.50792900
 H                  1.18908200    1.97320400   -0.33713300
 C                  2.89260200    2.37534000   -1.75965200
 H                  2.40047100    2.39975000   -2.73075600
 C                  4.50186200    2.46874400   -0.11013800
 H                  5.46362200    2.56059400    0.39226400
 C                  4.27303900    2.61311000   -1.51277600
 H                  5.02613900    2.84355800   -2.26468400
 Fe                 3.77052000    0.73773600   -0.90350200
 C                  3.98933400   -1.24919400    1.54154300
 H                  4.52123900   -0.44813400    2.07894000
 H                  2.91958600   -1.15513200    1.83836100
 N                  4.57090500   -2.51495400    1.94329900
 C                  4.62609700   -2.64125600    3.37622200
 H                  3.62059200   -2.66205400    3.85646800
 H                  5.15015800   -3.56861000    3.65494500
 H                  5.18195200   -1.79553300    3.80984700
 C                  3.93946500   -3.64799200    1.32073000
 H                  4.45404500   -4.57496200    1.61632000
 H                  2.86322400   -3.75675100    1.59632000
 H                  4.00294800   -3.56531700    0.22536700
 C                 -0.11608600   -2.13725500   -0.18634600
 C                 -1.37093600   -2.01726100   -1.05948700
 C                  0.29554800   -2.79971500   -2.38820300
 C                  0.91076300   -2.61597300   -1.00495100
 H                 -0.18292500   -2.27683400    0.89669700
 H                  1.75343700   -3.21857300   -0.66458000
 C                 -1.11673900   -3.25941500   -1.95464100
 H                 -1.82459900   -3.34480100   -2.79540800
 H                 -1.11157400   -4.20441500   -1.38901900
 C                 -1.16951300   -0.89866900   -2.11437000
 H                 -2.10041800   -0.77285900   -2.68483400
 H                 -0.95407400    0.06247200   -1.63492600
 C                 -0.03690500   -1.43299600   -3.01949700
 H                 -0.37995300   -1.57429700   -4.05585100
 H                  0.83764000   -0.76845700   -3.04971900
 H                  0.86572900   -3.47446500   -3.04004200
 C                 -2.64285300   -1.89915300   -0.23928700
 H                 -2.64189000   -2.68327600    0.53956900
 H                 -2.57616400   -0.93435100    0.28784300
 C                 -3.95686700   -1.95700200   -1.00277300
 H                 -3.92043200   -1.27285500   -1.86654600
 H                 -4.11294000   -2.96992600   -1.41614300
 C                 -5.14202600   -1.55982700   -0.13403100
 H                 -4.98582300   -0.51880000    0.19962800
 H                 -5.15934500   -2.18588700    0.77773700
 C                 -6.48525200   -1.66214700   -0.83988600
 H                 -6.46107900   -1.04174200   -1.75418900
 H                 -6.64435900   -2.70015800   -1.18623800
 C                 -7.66104600   -1.23348600    0.02536000
 H                 -7.49712000   -0.19662600    0.37098100
 H                 -7.68494200   -1.85202300    0.94170900
 C                 -9.00911400   -1.32394100   -0.67604800
 H                 -8.98319800   -0.70286200   -1.58906400
 H                 -9.16663800   -2.35987000   -1.02603900
 C                -10.17666900   -0.89716800    0.19913000
 H                -10.06193600    0.14582200    0.53588900
 H                -11.13625300   -0.97032600   -0.33517600
 H                -10.24966900   -1.52571200    1.10150000
 C                 -1.25030000    1.43578300    2.53094600
 C                 -0.06767500    0.86051000    1.73217800
 O                  1.04933800    0.80152500    2.24702500
 N                 -2.49098500    1.41504400    1.79144100
 C                 -2.68278200    2.04446300    0.59914300
 O                 -3.55860600    1.74106400   -0.18592200
 O                 -1.81437000    3.05255400    0.44986600
 C                 -1.80200900    3.87159800   -0.74288100
 C                 -0.65671300    4.83984100   -0.48521900
 H                 -0.55147100    5.53825800   -1.32798100
 H                 -0.84476000    5.42041500    0.42963900
 H                  0.29167600    4.29740900   -0.36075200
 C                 -1.51379000    3.01303200   -1.96896700
 H                 -2.32716000    2.29844100   -2.14422900
 H                 -1.40427900    3.65732800   -2.85395600
 H                 -0.57724400    2.45359200   -1.83071300
 C                 -3.12226200    4.62157900   -0.87204800
 H                 -3.31885700    5.20190100    0.04207400
 H                 -3.07207000    5.32184200   -1.71920300
 H                 -3.95129700    3.92163500   -1.03375900
 H                 -3.05146100    0.57507000    1.86613500
 H                 -0.99388900    2.48409300    2.74978600
 C                 -1.44666600    0.69147800    3.86814000
 H                 -2.43755700    1.02072800    4.22886900
 C                 -1.48660300   -0.82353500    3.67903300
 H                 -0.49529000   -1.19808100    3.37708000
 H                 -1.76218600   -1.32613100    4.61826200
 H                 -2.21342100   -1.13887200    2.91299800
 C                 -0.41090400    1.09032200    4.91058000
 H                 -0.43866600    2.17451300    5.10048800
 H                 -0.60488600    0.57499000    5.86422100
 H                  0.59939300    0.83488700    4.56312300
 O                 -0.34624200    0.45993800    0.54884900
103
Molecule 15
 Pd                 0.98380300    0.13477800   -0.12551600
 C                  3.67739000   -0.30497000    0.81525500
 C                  3.10951500   -1.63380200    0.71742800
 C                  4.01129000   -2.42320200   -0.04907400
 H                  3.86773300   -3.46803900   -0.31618700
 C                  4.91548800   -0.31551200    0.11636900
 H                  5.57985500    0.54159100    0.02292200
 C                  5.12302500   -1.61433700   -0.41790400
 H                  5.97106100   -1.93312300   -1.02166500
 C                  2.74440300    0.68762300   -2.44795200
 H                  2.47490500    1.70024400   -2.15126600
 C                  1.83162400   -0.41929500   -2.49847900
 H                  0.74410600   -0.35934400   -2.41160200
 C                  2.56699500   -1.56978000   -2.90999800
 H                  2.16119500   -2.57030100   -3.04617500
 C                  4.01870800    0.21983700   -2.85056400
 H                  4.93013100    0.81396200   -2.89460600
 C                  3.91177300   -1.17367600   -3.13607900
 H                  4.72434700   -1.82783100   -3.44785000
 Fe                 3.43113400   -0.82019800   -1.19370000
 C                  3.25455800    0.85215400    1.67837600
 H                  3.11132000    1.74733400    1.05312600
 H                  2.26611400    0.64033700    2.14205700
 N                  4.25965800    1.16365900    2.67545400
 C                  3.97018200    2.40678700    3.34243000
 H                  3.02198300    2.38187900    3.92772600
 H                  4.78511900    2.66242200    4.03692600
 H                  3.88359400    3.22092000    2.60621500
 C                  4.47338900    0.08122500    3.60195700
 H                  5.29194000    0.33250900    4.29345100
 H                  3.57116700   -0.15302900    4.21366500
 H                  4.76140900   -0.83249700    3.06076700
 C                  0.64395700   -1.25512300    1.23711900
 C                 -0.50639200   -2.23842000    0.96893700
 C                  1.35903400   -3.53333900    1.13496500
 C                  1.89360700   -2.12524500    1.44978600
 H                  0.40484400   -0.62178500    2.10806500
 H                  2.16369200   -2.11101100    2.52251400
 C                 -0.01668200   -3.44365900    1.80743600
 H                 -0.63454000   -4.34370400    1.65961100
 H                  0.03594600   -3.22189700    2.88535900
 C                 -0.33841600   -2.82483500   -0.44549300
 H                 -1.19618100   -3.46986900   -0.68700600
 H                 -0.29699200   -2.04032500   -1.21431400
 C                  0.96556200   -3.64654600   -0.34752200
 H                  0.80013700   -4.70025300   -0.61887200
 H                  1.74723800   -3.25480500   -1.00844400
 H                  2.02076800   -4.33964600    1.48400700
 C                 -1.85653200   -1.62567500    1.30759100
 H                 -1.86498300   -1.40992000    2.39142000
 H                 -1.91572700   -0.63848600    0.82343200
 C                 -3.10147500   -2.42060200    0.94813200
 H                 -3.13155200   -2.58811300   -0.14254300
 H                 -3.07486400   -3.42562300    1.40760300
 C                 -4.37158100   -1.68871600    1.36354000
 H                 -4.31409900   -0.64249600    1.01488400
 H                 -4.41609400   -1.63072300    2.46648100
 C                 -5.65444600   -2.31189300    0.83598600
 H                 -5.59281600   -2.38412300   -0.26590300
 H                 -5.74766400   -3.35267000    1.19830900
 C                 -6.90095900   -1.52418500    1.21175800
 H                 -6.78591300   -0.48389600    0.85727400
 H                 -6.97224600   -1.45659400    2.31309100
 C                 -8.19307100   -2.10927000    0.65962500
 H                 -8.11723500   -2.17635000   -0.44048600
 H                 -8.30212000   -3.15021800    1.01360900
 C                 -9.42902800   -1.30846000    1.03728600
 H                 -9.36031100   -0.27297300    0.66659200
 H                -10.34712400   -1.75126400    0.62140400
 H                 -9.55114900   -1.25558800    2.13138300
 C                 -1.26378400    3.55063600    0.12270500
 C                 -0.33371700    2.36115400   -0.09737800
 O                  0.61533600    2.42579000   -0.89912300
 N                 -2.61205300    3.11965800    0.41779700
 C                 -3.27575400    2.23817300   -0.38546500
 O                 -4.24966300    1.60154400   -0.04749800
 O                 -2.69778700    2.21049600   -1.59398900
 C                 -3.03393700    1.21900400   -2.59215500
 C                 -2.02838100    1.50443800   -3.69803700
 H                 -2.15918900    0.79539900   -4.52814100
 H                 -2.16025800    2.52590900   -4.08343500
 H                 -1.00328300    1.41922700   -3.30786700
 C                 -2.81748900   -0.17639000   -2.02236300
 H                 -3.56036900   -0.40705100   -1.24943200
 H                 -2.89396700   -0.92601100   -2.82373000
 H                 -1.81631600   -0.24296400   -1.57091100
 C                 -4.46278500    1.42679200   -3.07448100
 H                 -4.59325400    2.45332400   -3.44863700
 H                 -4.68433100    0.72971700   -3.89655000
 H                 -5.17341700    1.25367600   -2.25641900
 H                 -2.88403900    3.04220100    1.38958200
 H                 -1.26795400    4.11309500   -0.82231600
 C                 -0.73322400    4.47806100    1.23213800
 H                 -1.51813200    5.24543500    1.36019400
 C                 -0.53612000    3.76707500    2.56821000
 H                  0.26830500    3.01779400    2.50488900
 H                 -0.26510000    4.49363500    3.34909200
 H                 -1.43878900    3.23797200    2.91012100
 C                  0.54752400    5.17748300    0.79355900
 H                  0.39931500    5.74123100   -0.13961700
 H                  0.88716800    5.88174700    1.56805700
 H                  1.35338100    4.44988500    0.61233700
 O                 -0.56412600    1.31743500    0.59925100
39
Molecule 16
 C                  3.42318900   -1.36438800    0.13366600
 O                  2.37462900   -1.72574900   -0.48985400
 Pd                 1.45701900    0.10313400   -0.18992800
 C                 -1.06540000    1.17050200   -1.00512500
 C                 -0.27005600   -0.01613900   -1.04824300
 C                 -1.02657600   -1.01696100   -1.72022300
 H                 -0.71950700   -2.04844200   -1.88464400
 C                 -2.30599000    0.92144400   -1.66390600
 H                 -3.12973300    1.62127100   -1.80053700
 C                 -2.27445900   -0.43547900   -2.11085600
 H                 -3.08332200   -0.94896900   -2.62994800
 C                 -1.73576600   -0.87886700    1.85403500
 H                 -0.77707500   -0.83796300    2.36877100
 C                 -2.22424600   -1.99203800    1.11345700
 H                 -1.69674000   -2.93134900    0.95620600
 C                 -3.50010000   -1.64451600    0.58241000
 H                 -4.12299300   -2.27539300   -0.04984200
 C                 -2.70826600    0.16332900    1.77384500
 H                 -2.64246200    1.14801100    2.23534400
 C                 -3.79828000   -0.31098300    0.98754900
 H                 -4.69264800    0.25314900    0.72747000
 Fe                -2.07443300   -0.36001500   -0.09987400
 C                 -0.41406600    2.40908300   -0.50378400
 H                 -0.06173700    3.00110400   -1.36362600
 H                 -1.07138200    3.06302800    0.09450400
 N                  0.78937300    2.03060000    0.29713900
 C                  1.89861800    2.96179500    0.06496800
 H                  1.62218600    3.98615700    0.37598600
 H                  2.77329700    2.63257700    0.64211000
 H                  2.16384400    2.96296900   -0.99994900
 C                  0.46039900    2.00009600    1.72785000
 H                  1.31475400    1.60759000    2.29557800
 H                  0.21912800    3.01668500    2.08996300
 H                 -0.40238100    1.34420500    1.87476400
 O                  3.48075100   -0.21094500    0.63438200
 C                  4.58030400   -2.31140500    0.22692600
 H                  5.15659600   -2.25668500   -0.70957300
 H                  4.22148800   -3.34279300    0.33908500
 H                  5.23659200   -2.03238200    1.06016900
77
Molecule 17
 Pd                -0.79799500   -0.17692600   -0.13380700
 C                 -3.43047600    1.00014400    0.12588500
 C                 -2.39718700    0.67632300   -0.82100400
 C                 -3.01024700    0.32999900   -2.06777100
 H                 -2.49655100    0.01595200   -2.97452700
 C                 -4.67524500    0.78704400   -0.53441400
 H                 -5.65658800    0.89711200   -0.07468600
 C                 -4.41964100    0.37254300   -1.87287900
 H                 -5.17563600    0.09910500   -2.60813100
 C                 -3.20873500   -2.15540400    1.06296100
 H                 -2.84595000   -1.83222000    2.03839700
 C                 -2.35950000   -2.54711000   -0.02470700
 H                 -1.27870000   -2.68351800    0.02947300
 C                 -3.19981100   -2.84003600   -1.14360600
 H                 -2.85999000   -3.14567100   -2.13188900
 C                 -4.55567800   -2.23511600    0.62168200
 H                 -5.43740500   -1.98529800    1.20993600
 C                 -4.55226500   -2.65665700   -0.74309400
 H                 -5.42939300   -2.79413900   -1.37354600
 Fe                -3.52492200   -0.91293600   -0.54185900
 C                 -3.25117300    1.44142000    1.54541000
 H                 -3.86124200    0.80337800    2.20421000
 H                 -2.19393800    1.26285300    1.84497400
 N                 -3.67147500    2.81421200    1.74711100
 C                 -3.69862500    3.16482200    3.14309900
 H                 -2.69388300    3.14067100    3.62419400
 H                 -4.10728900    4.17939800    3.27050600
 H                 -4.34677100    2.46739400    3.69601700
 C                 -2.91495600    3.75471200    0.96405200
 H                 -3.32295300    4.76889000    1.09394300
 H                 -1.83474800    3.78835300    1.24270600
 H                 -2.98248200    3.50154300   -0.10480800
 C                  0.85900700    1.12388200    0.00644500
 C                  2.12118000    0.79101400   -0.79638000
 C                  0.65266200    1.75279900   -2.23493600
 C                 -0.04078100    1.73451400   -0.87671900
 H                  0.89308900    1.29044200    1.08779200
 H                 -0.76664000    2.49908500   -0.59729100
 C                  2.09591900    2.01586600   -1.75113700
 H                  2.84483400    1.95793300   -2.55808200
 H                  2.20896000    2.97480400   -1.22127200
 C                  1.80723800   -0.33342000   -1.81540400
 H                  2.73212900   -0.60927500   -2.34322200
 H                  1.43262300   -1.23152500   -1.30912900
 C                  0.79755900    0.32067600   -2.78793800
 H                  1.19093600    0.35418100   -3.81558800
 H                 -0.16814800   -0.20298300   -2.82063700
 H                  0.22162300    2.47105000   -2.94445400
 C                  3.33212300    0.56147000    0.09126200
 H                  3.39125100    1.38685600    0.82363500
 H                  3.13974900   -0.35311800    0.67871800
 C                  4.67008200    0.44515800   -0.62316200
 H                  4.63979000   -0.38412100   -1.35057900
 H                  4.85871100    1.35908900   -1.21441600
 C                  5.83353700    0.21958300    0.33218700
 H                  5.63983900   -0.68922100    0.93039500
 H                  5.87580900    1.05022800    1.06012100
 C                  7.18077100    0.08881500   -0.36233200
 H                  7.13652700   -0.74193000   -1.09015900
 H                  7.37319600    0.99796200   -0.96102500
 C                  8.34361700   -0.14073200    0.59184100
 H                  8.14976800   -1.04914100    1.19124400
 H                  8.38890500    0.69025300    1.31957700
 C                  9.69182900   -0.27494000   -0.10254400
 H                  9.64214300   -1.10438300   -0.83030600
 H                  9.88218600    0.63382000   -0.70092000
 C                 10.84733400   -0.50628500    0.85787900
 H                 10.70073800   -1.42788600    1.44402100
 H                 11.80677700   -0.59964400    0.32672600
 H                 10.94364900    0.32522700    1.57465900
 C                  0.30216800   -1.55235500    2.05371200
 C                  1.24974400   -2.41871700    2.85402400
 H                  1.41405700   -3.38111800    2.34989400
 H                  2.22633400   -1.91332400    2.91746700
 H                  0.86346900   -2.57549500    3.86840100
 O                 -0.59406800   -0.91008600    2.59861500
 O                  0.53088700   -1.53443800    0.78349200
77
Molecule 18
 Pd                 0.33896500    1.28399100   -0.44307400
 C                  3.47435200   -1.21246400   -0.62285600
 C                  2.08202200   -0.97895600   -0.77607200
 C                  1.91573300    0.23063100   -1.55140200
 H                  1.00012500    0.48123800   -2.13694700
 C                  4.16359100   -0.13196200   -1.26765600
 H                  5.24713500   -0.02179700   -1.30959600
 C                  3.21791100    0.76493400   -1.82225200
 H                  3.42990600    1.67697800   -2.37686400
 C                  2.71723200    0.70783500    2.25142700
 H                  2.21485100   -0.03672600    2.86615800
 C                  2.09675700    1.84637400    1.67380300
 H                  1.05722500    2.14093900    1.80862600
 C                  3.08641400    2.56854800    0.94244400
 H                  2.89264700    3.46156000    0.35090500
 C                  4.09896500    0.73211300    1.90143200
 H                  4.84765000   -0.00491500    2.18907100
 C                  4.32582600    1.89157600    1.10221500
 H                  5.27519000    2.18233600    0.65442500
 Fe                 3.00316100    0.64843700    0.19523000
 C                  4.18866900   -2.43188900   -0.11281600
 H                  4.45223800   -3.01315600   -1.01288500
 H                  5.16221500   -2.12518800    0.33638400
 N                  3.43949400   -3.30457300    0.75664600
 C                  3.88630700   -4.67283100    0.69457800
 H                  4.93013400   -4.81440900    1.05725000
 H                  3.23260100   -5.30621300    1.31328300
 H                  3.83333300   -5.04623300   -0.33931500
 C                  3.35998800   -2.81940300    2.10889600
 H                  2.68158800   -3.45194300    2.70177800
 H                  4.34857800   -2.80281300    2.62273600
 H                  2.96145200   -1.79843700    2.10843100
 C                 -0.17899800   -0.56221100    0.14728400
 C                 -1.48407300   -1.12246300   -0.44490300
 C                  0.09807100   -2.66224600   -1.01592200
 C                  0.88777000   -1.63801600   -0.17733200
 H                 -0.27569500   -0.39878500    1.23561800
 H                  1.19916000   -2.14963800    0.74138700
 C                 -1.23180600   -2.63829300   -0.25666400
 H                 -2.01022600   -3.25959300   -0.72818400
 H                 -1.13843000   -2.92878000    0.80222500
 C                 -1.40581200   -1.03514100   -1.98641900
 H                 -2.37342000   -1.31745200   -2.42756200
 H                 -1.19308700   -0.00784100   -2.32063200
 C                 -0.31011100   -2.06060000   -2.36646500
 H                 -0.71647500   -2.84635100   -3.02140300
 H                  0.54225500   -1.61734900   -2.90233600
 H                  0.60858200   -3.63296600   -1.08828100
 C                 -2.72815400   -0.52209600    0.19016800
 H                 -2.63146400   -0.62348600    1.28656800
 H                 -2.72412800    0.56405100   -0.00055500
 C                 -4.06111200   -1.11736100   -0.23965200
 H                 -4.19769100   -0.99755600   -1.32873200
 H                 -4.06927700   -2.20636500   -0.05350600
 C                 -5.24604600   -0.48233100    0.47445900
 H                 -5.23205300    0.60853600    0.29908100
 H                 -5.12340000   -0.60677900    1.56591000
 C                 -6.59438300   -1.04609100    0.05169800
 H                 -6.71784700   -0.91721200   -1.03932500
 H                 -6.60508700   -2.13813200    0.22397000
 C                 -7.77709000   -0.41263400    0.76934700
 H                 -7.76372500    0.67977700    0.60013800
 H                 -7.65554000   -0.54424300    1.86034700
 C                 -9.12788700   -0.97102700    0.34339600
 H                 -9.24572300   -0.83874800   -0.74693700
 H                 -9.13727000   -2.06265300    0.51226100
 C                -10.30284300   -0.33180000    1.06587800
 H                -10.33718800    0.75518700    0.88759500
 H                -11.26431200   -0.75338900    0.73510000
 H                -10.23123900   -0.48189000    2.15534800
 O                 -1.29295600    2.48930400    0.27593100
 C                 -0.75392200    3.55505500   -0.15652400
 O                  0.36534900    3.51858300   -0.72801600
 C                 -1.49037600    4.85549300   -0.00325300
 H                 -0.78144500    5.68988700    0.07148900
 H                 -2.11075500    5.01447000   -0.89901500
 H                 -2.15356600    4.82557200    0.87052000
103
Molecule 19
 Pd                -0.33322900    0.07179400    0.59364700
 C                 -2.47786700   -3.09558100   -1.06500700
 C                 -2.28969000   -1.79540800   -0.50420900
 C                 -0.88430500   -1.55835500   -0.34644600
 H                  0.86044400   -0.38857300   -1.31820700
 C                 -1.17567800   -3.66426300   -1.24167100
 H                 -0.97324600   -4.65558500   -1.64776100
 C                 -0.19163700   -2.72872100   -0.79806400
 H                  0.88156800   -2.90873000   -0.78754500
 C                 -2.41413100   -3.29964200    2.50911600
 H                 -3.34533600   -2.79029100    2.75401100
 C                 -1.10671900   -2.76593100    2.68804100
 H                 -0.86612000   -1.77451800    3.06787600
 C                 -0.16922500   -3.73667000    2.23317400
 H                  0.91285700   -3.61592500    2.21169500
 C                 -2.28620400   -4.60489800    1.94672500
 H                 -3.10381000   -5.27154300    1.67742300
 C                 -0.89733800   -4.87435300    1.77676900
 H                 -0.46947800   -5.78002200    1.34963200
 Fe                -1.42884800   -3.21723500    0.71451500
 C                 -3.72722600   -3.72376000   -1.60859900
 H                 -3.71371000   -3.55126800   -2.69905700
 H                 -3.66619900   -4.83031000   -1.47918600
 N                 -4.97235000   -3.18748700   -1.11355300
 C                 -6.07998700   -3.47927800   -1.98479400
 H                 -6.30050000   -4.56871800   -2.06852300
 H                 -6.99051900   -2.98549500   -1.61170900
 H                 -5.88074200   -3.09741900   -2.99804200
 C                 -5.24693700   -3.54595500    0.25207800
 H                 -6.12956800   -2.99877300    0.61809600
 H                 -5.44201000   -4.63573000    0.38384300
 H                 -4.38844600   -3.27998500    0.87883100
 C                 -2.30555300    0.43936300    0.50920700
 C                 -2.68689800    1.69690300   -0.29883200
 C                 -3.95420000    0.04820600   -1.21526600
 C                 -3.19238500   -0.68783500   -0.09480300
 H                 -2.53285200    0.59637200    1.58342600
 H                 -3.93150400   -1.03332100    0.64445200
 C                 -4.18471700    1.40942900   -0.55243200
 H                 -4.65803200    2.14426300   -1.22421800
 H                 -4.77192000    1.34981700    0.37841000
 C                 -2.13488100    1.54845600   -1.73362400
 H                 -2.26868700    2.48612600   -2.29497700
 H                 -1.05733900    1.32242900   -1.71503600
 C                 -2.98238500    0.41030600   -2.34490200
 H                 -3.53474700    0.75684200   -3.23197200
 H                 -2.37644600   -0.45381200   -2.65556600
 H                 -4.84198200   -0.50757800   -1.54348000
 C                 -2.31395500    2.99087000    0.40943200
 H                 -2.68699200    2.93958200    1.44868700
 H                 -1.20992300    3.03779300    0.49200000
 C                 -2.81600800    4.27777800   -0.22923800
 H                 -2.45541300    4.34925700   -1.26994000
 H                 -3.91773200    4.24844000   -0.29506900
 C                 -2.39565000    5.53143100    0.52442300
 H                 -1.29287400    5.56383300    0.59442300
 H                 -2.75712700    5.47116400    1.56727400
 C                 -2.89785200    6.81996500   -0.11016600
 H                 -2.53598800    6.87714400   -1.15314900
 H                 -4.00039500    6.78517400   -0.18124300
 C                 -2.48184900    8.07937600    0.63521700
 H                 -1.37918400    8.11454600    0.70700900
 H                 -2.84491200    8.02390900    1.67798700
 C                 -2.98507100    9.36592100   -0.00483400
 H                 -2.62158000    9.41699400   -1.04666400
 H                 -4.08658900    9.32647300   -0.07696200
 C                 -2.56634100   10.62044200    0.74468300
 H                 -1.46894000   10.70483300    0.80031600
 H                 -2.94522900   11.53202300    0.25796600
 H                 -2.94649000   10.61309600    1.77903800
 C                  3.96785900   -0.40677100   -0.47636900
 C                  2.47108200   -0.26593300   -0.38305400
 O                  1.83702400   -0.39693800   -1.51745000
 N                  4.54504400    0.23966800    0.66998400
 H                  3.97158700    0.34829200    1.49808700
 C                  5.81022700    0.73764200    0.74327900
 O                  6.26406400    1.27570600    1.72600500
 O                  6.45228800    0.54121900   -0.42020000
 C                  7.81872100    0.99070700   -0.61564800
 C                  8.11721800    0.56138200   -2.04392200
 H                  9.13990100    0.85217800   -2.32364800
 H                  8.02432600   -0.52985900   -2.14697500
 H                  7.41505200    1.03696900   -2.74436600
 C                  7.89130900    2.50605900   -0.48022800
 H                  7.65155700    2.81798300    0.54383200
 H                  8.90504200    2.85263000   -0.72998400
 H                  7.18485400    2.98511900   -1.17491100
 C                  8.74407200    0.28331000    0.36605000
 H                  8.63661700   -0.80811500    0.27301100
 H                  9.78928800    0.54388600    0.14310100
 H                  8.51614400    0.57708100    1.39808100
 H                  4.29893400    0.10454300   -1.39284400
 C                  4.38320200   -1.90049200   -0.59695200
 H                  5.48224300   -1.85317600   -0.52092600
 C                  3.85681600   -2.73314300    0.56405000
 H                  2.76045000   -2.84249500    0.52764100
 H                  4.28913600   -3.74439600    0.53979800
 H                  4.11710200   -2.28106600    1.53243500
 C                  4.03735300   -2.50292400   -1.95120900
 H                  4.43711000   -1.89357100   -2.77636500
 H                  4.47098900   -3.51053400   -2.03763200
 H                  2.95127200   -2.59167000   -2.10145300
 O                  1.90247100   -0.08271000    0.68752100
69
Molecule 20
 Pd                 0.15114600   -1.74772500   -0.71650500
 C                 -3.00815100    0.94027600   -0.74382000
 C                 -1.69705100    0.44987900   -0.43855600
 C                 -1.50879700   -0.81002300   -1.08598000
 C                 -3.61735300   -0.04200300   -1.59471800
 H                 -4.61558900    0.02123700   -2.02622500
 C                 -2.70853200   -1.12879600   -1.79009500
 H                 -2.91564300   -2.02886400   -2.36702100
 C                 -4.79947300   -1.53033000    1.11857700
 H                 -5.81416600   -1.43461000    0.73498500
 C                 -4.11732600   -0.58013200    1.93471000
 H                 -4.49537700    0.39589300    2.23379100
 C                 -2.81059400   -1.08637800    2.19224000
 H                 -2.03069600   -0.58185800    2.76159300
 C                 -3.91365900   -2.62002700    0.87141900
 H                 -4.13129800   -3.49724400    0.26406000
 C                 -2.68568900   -2.34788700    1.54088600
 H                 -1.79336400   -2.97152400    1.52537100
 Fe                -3.10322000   -0.87383300    0.18878100
 C                 -3.51966100    2.29964000   -0.35698700
 H                 -2.69242800    2.83225800    0.13539800
 H                 -3.72776800    2.86758100   -1.29618100
 N                 -4.65780900    2.36432100    0.53968300
 C                 -4.85913700    3.70541200    1.02496600
 H                 -5.10847500    4.43465000    0.21939300
 H                 -5.68257400    3.72238000    1.75534500
 H                 -3.95103200    4.06704200    1.53200100
 C                 -5.86199500    1.81118000   -0.02379600
 H                 -6.68132900    1.87666900    0.70851400
 H                 -6.19086400    2.33693500   -0.95025400
 H                 -5.71134800    0.75057800   -0.26251500
 C                  0.56988700   -0.09599500    0.36102200
 C                  1.82551100    0.65019000   -0.11852900
 C                  0.18342500    2.22022200   -0.16963700
 C                 -0.55955200    0.97635100    0.36387300
 H                  0.72709500   -0.53417900    1.36465500
 H                 -0.87329900    1.18467600    1.40053700
 C                  1.55026000    2.04043500    0.49957600
 H                  2.28844100    2.79754100    0.18967700
 H                  1.50118700    2.02124900    1.60044000
 C                  1.66668000    0.98394000   -1.61770500
 H                  2.60114900    1.41378400   -2.01060300
 H                  1.43951300    0.07768600   -2.20055000
 C                  0.52150900    2.02057800   -1.65198700
 H                  0.85133700    2.96757500   -2.10552700
 H                 -0.35061200    1.66874100   -2.22208700
 H                 -0.33761700    3.16457600    0.04570500
 C                  3.11471600   -0.06267500    0.26144500
 H                  3.05973000   -0.33827000    1.33030600
 H                  3.15721800   -1.02209200   -0.29115300
 C                  4.40799900    0.70225100    0.02026600
 H                  4.48346000    0.99460600   -1.04114100
 H                  4.38838000    1.64644600    0.59213700
 C                  5.65047800   -0.08777400    0.40622000
 H                  5.67697500   -1.03063300   -0.17023600
 H                  5.57662800   -0.39082600    1.46667100
 C                  6.95123800    0.67113900    0.18955400
 H                  7.02258800    0.97779100   -0.87000800
 H                  6.92546600    1.61187800    0.76930300
 C                  8.19449200   -0.11966600    0.56916800
 H                  8.22113000   -1.05943300   -0.01253500
 H                  8.12187900   -0.42880100    1.62814100
 C                  9.49633100    0.64030500    0.35587100
 H                  9.56340900    0.95208900   -0.70164300
 H                  9.46767800    1.57732600    0.94001800
 C                 10.73312500   -0.15941100    0.73254500
 H                 10.80759900   -1.08353200    0.13686600
 H                 11.65660300    0.41653900    0.56888800
 H                 10.70959000   -0.45528700    1.79387100
77
Molecule 21
 Pd                 0.33896500    1.28399100   -0.44307400
 C                  3.47435200   -1.21246400   -0.62285600
 C                  2.08202200   -0.97895600   -0.77607200
 C                  1.91573300    0.23063100   -1.55140200
 H                  1.00012500    0.48123800   -2.13694700
 C                  4.16359100   -0.13196200   -1.26765600
 H                  5.24713500   -0.02179700   -1.30959600
 C                  3.21791100    0.76493400   -1.82225200
 H                  3.42990600    1.67697800   -2.37686400
 C                  2.71723200    0.70783500    2.25142700
 H                  2.21485100   -0.03672600    2.86615800
 C                  2.09675700    1.84637400    1.67380300
 H                  1.05722500    2.14093900    1.80862600
 C                  3.08641400    2.56854800    0.94244400
 H                  2.89264700    3.46156000    0.35090500
 C                  4.09896500    0.73211300    1.90143200
 H                  4.84765000   -0.00491500    2.18907100
 C                  4.32582600    1.89157600    1.10221500
 H                  5.27519000    2.18233600    0.65442500
 Fe                 3.00316100    0.64843700    0.19523000
 C                  4.18866900   -2.43188900   -0.11281600
 H                  4.45223800   -3.01315600   -1.01288500
 H                  5.16221500   -2.12518800    0.33638400
 N                  3.43949400   -3.30457300    0.75664600
 C                  3.88630700   -4.67283100    0.69457800
 H                  4.93013400   -4.81440900    1.05725000
 H                  3.23260100   -5.30621300    1.31328300
 H                  3.83333300   -5.04623300   -0.33931500
 C                  3.35998800   -2.81940300    2.10889600
 H                  2.68158800   -3.45194300    2.70177800
 H                  4.34857800   -2.80281300    2.62273600
 H                  2.96145200   -1.79843700    2.10843100
 C                 -0.17899800   -0.56221100    0.14728400
 C                 -1.48407300   -1.12246300   -0.44490300
 C                  0.09807100   -2.66224600   -1.01592200
 C                  0.88777000   -1.63801600   -0.17733200
 H                 -0.27569500   -0.39878500    1.23561800
 H                  1.19916000   -2.14963800    0.74138700
 C                 -1.23180600   -2.63829300   -0.25666400
 H                 -2.01022600   -3.25959300   -0.72818400
 H                 -1.13843000   -2.92878000    0.80222500
 C                 -1.40581200   -1.03514100   -1.98641900
 H                 -2.37342000   -1.31745200   -2.42756200
 H                 -1.19308700   -0.00784100   -2.32063200
 C                 -0.31011100   -2.06060000   -2.36646500
 H                 -0.71647500   -2.84635100   -3.02140300
 H                  0.54225500   -1.61734900   -2.90233600
 H                  0.60858200   -3.63296600   -1.08828100
 C                 -2.72815400   -0.52209600    0.19016800
 H                 -2.63146400   -0.62348600    1.28656800
 H                 -2.72412800    0.56405100   -0.00055500
 C                 -4.06111200   -1.11736100   -0.23965200
 H                 -4.19769100   -0.99755600   -1.32873200
 H                 -4.06927700   -2.20636500   -0.05350600
 C                 -5.24604600   -0.48233100    0.47445900
 H                 -5.23205300    0.60853600    0.29908100
 H                 -5.12340000   -0.60677900    1.56591000
 C                 -6.59438300   -1.04609100    0.05169800
 H                 -6.71784700   -0.91721200   -1.03932500
 H                 -6.60508700   -2.13813200    0.22397000
 C                 -7.77709000   -0.41263400    0.76934700
 H                 -7.76372500    0.67977700    0.60013800
 H                 -7.65554000   -0.54424300    1.86034700
 C                 -9.12788700   -0.97102700    0.34339600
 H                 -9.24572300   -0.83874800   -0.74693700
 H                 -9.13727000   -2.06265300    0.51226100
 C                -10.30284300   -0.33180000    1.06587800
 H                -10.33718800    0.75518700    0.88759500
 H                -11.26431200   -0.75338900    0.73510000
 H                -10.23123900   -0.48189000    2.15534800
 O                 -1.29295600    2.48930400    0.27593100
 C                 -0.75392200    3.55505500   -0.15652400
 O                  0.36534900    3.51858300   -0.72801600
 C                 -1.49037600    4.85549300   -0.00325300
 H                 -0.78144500    5.68988700    0.07148900
 H                 -2.11075500    5.01447000   -0.89901500
 H                 -2.15356600    4.82557200    0.87052000
77
Molecule 22
 Pd                 0.01273900    1.47016700    0.23270500
 C                  3.12827200   -1.04321400   -0.93779300
 C                  1.81273800   -0.71421700   -0.48787300
 C                  1.65870900    0.71117300   -0.51229600
 H                  0.68130300    2.30219200   -1.83276000
 C                  3.78972100    0.19370500   -1.22692800
 H                  4.81451700    0.28709600   -1.58726100
 C                  2.89673500    1.27700700   -0.96047100
 H                  3.14134700    2.33350900   -1.06038000
 C                  3.11777700   -0.57399100    2.60651200
 H                  2.53256900   -1.43924900    2.91538500
 C                  2.66139600    0.77411400    2.60001100
 H                  1.66576000    1.11443300    2.87893500
 C                  3.71825500    1.59426700    2.11170800
 H                  3.66878000    2.67096700    1.95700200
 C                  4.46203000   -0.58814800    2.12685100
 H                  5.09102200   -1.46805800    2.00125300
 C                  4.83248600    0.75353800    1.82196100
 H                  5.78986300    1.07569100    1.41510600
 Fe                 3.21329800    0.19835400    0.71185800
 C                  3.70177100   -2.38452900   -1.28946700
 H                  3.59683200   -2.49152200   -2.38324400
 H                  4.79984800   -2.37773900   -1.09192600
 N                  3.05050100   -3.52543200   -0.69093000
 C                  3.29817200   -4.74379200   -1.41537600
 H                  4.36998600   -5.05036200   -1.41122900
 H                  2.71751900   -5.56773000   -0.97239200
 H                  2.98297000   -4.63604100   -2.46477800
 C                  3.32273700   -3.66518100    0.71442900
 H                  2.68996500   -4.45547800    1.14761000
 H                  4.38626500   -3.92459500    0.92606100
 H                  3.09877400   -2.72162900    1.22425600
 C                 -0.44245100   -0.47472200    0.45199800
 C                 -1.72424900   -0.90156200   -0.29496700
 C                 -0.13140800   -2.32716500   -1.06439200
 C                  0.63537200   -1.49212300   -0.02091700
 H                 -0.59968700   -0.54079200    1.54743500
 H                  0.91228100   -2.16851300    0.80279500
 C                 -1.50046200   -2.42759000   -0.38447900
 H                 -2.25701900   -2.93800100   -1.00284800
 H                 -1.46260700   -2.91486900    0.60359000
 C                 -1.57398100   -0.52561600   -1.78484900
 H                 -2.51521000   -0.71774200   -2.32388600
 H                 -1.33557700    0.54352500   -1.90136100
 C                 -0.44683400   -1.45653600   -2.28830500
 H                 -0.78738700   -2.07775800   -3.13094200
 H                  0.44107000   -0.90284600   -2.62907600
 H                  0.38280400   -3.26862200   -1.29794600
 C                 -2.98951300   -0.39629300    0.38179100
 H                 -2.93004400   -0.64325300    1.45746900
 H                 -2.99173600    0.71089000    0.33303900
 C                 -4.31146800   -0.91491100   -0.16510600
 H                 -4.39477300   -0.68345900   -1.24109700
 H                 -4.33227700   -2.01641000   -0.09200800
 C                 -5.52089400   -0.34367900    0.56141100
 H                 -5.50629500    0.75898500    0.48281700
 H                 -5.43539700   -0.56393100    1.64128200
 C                 -6.85377200   -0.86654800    0.04677900
 H                 -6.93971300   -0.64786300   -1.03336100
 H                 -6.86901300   -1.96880500    0.12817200
 C                 -8.05992500   -0.29164100    0.77469800
 H                 -8.04587100    0.81071400    0.69083200
 H                 -7.97100100   -0.50719400    1.85542700
 C                 -9.39542300   -0.81709500    0.26656900
 H                 -9.48107500   -0.60217800   -0.81350400
 H                 -9.40611700   -1.91832300    0.35158400
 C                -10.59325100   -0.23595000    1.00043200
 H                -10.62793400    0.86117400    0.90208400
 H                -11.54284300   -0.63441800    0.61193800
 H                -10.55184800   -0.46628400    2.07737200
 O                  0.70707400    3.22621800   -2.19749700
 C                  0.48662700    4.05260900   -1.20319500
 O                  0.24422300    3.67372500   -0.06375400
 C                  0.57220700    5.49438700   -1.57976000
 H                  0.27534600    6.12279700   -0.73384000
 H                  1.60641500    5.72693500   -1.87475900
 H                 -0.06569100    5.69056700   -2.45293900
81
Molecule 23
 Pd                 0.04175100   -0.71558100   -0.72123000
 C                 -3.47085200    1.51608000   -0.29674500
 C                 -2.13832500    1.12171400    0.03686400
 C                 -1.83898400   -0.09300700   -0.64933500
 C                 -3.98778100    0.51192300   -1.17741300
 H                 -4.98970900    0.51905300   -1.60498100
 C                 -2.99687800   -0.49884500   -1.37662600
 H                 -3.11567300   -1.39585500   -1.98115900
 C                 -4.78500000   -1.73517700    1.21846300
 H                 -5.39090100   -2.35017900    0.55505400
 C                 -5.14465300   -0.45737800    1.73620600
 H                 -6.07505200    0.07351700    1.53828900
 C                 -4.05609000    0.02025900    2.52415700
 H                 -4.00878100    0.98231000    3.03340800
 C                 -3.47920700   -2.04913700    1.68696200
 H                 -2.91371700   -2.94658000    1.45119400
 C                 -3.02642500   -0.96448500    2.48947000
 H                 -2.05216300   -0.89561000    2.97081300
 Fe                -3.46226100   -0.29768500    0.60496200
 C                 -4.21351200    2.73393100    0.16339300
 H                 -5.12047700    2.42938500    0.71032200
 H                 -3.58031700    3.28570600    0.89845200
 N                 -4.63481100    3.57739400   -0.93351200
 C                 -5.51480000    4.62904600   -0.49907700
 H                 -5.02650200    5.35954400    0.18742700
 H                 -5.89119800    5.19054600   -1.36794100
 H                 -6.38228600    4.20456900    0.03014000
 C                 -3.54036100    4.06758100   -1.72899800
 H                 -3.92631600    4.63296300   -2.59074900
 H                 -2.85168900    4.73852500   -1.16396300
 H                 -2.94821300    3.22599200   -2.11573600
 C                  0.12602600    0.66707200    0.82792400
 C                  1.35239000    1.50841300    0.47572600
 C                 -0.38646300    2.98969400    0.45547500
 C                 -1.05376500    1.66947000    0.88682500
 H                  0.23060900    0.03217000    1.71646000
 H                 -1.38061500    1.77653000    1.93499000
 C                  0.96543600    2.84555500    1.15320400
 H                  1.67765900    3.64931700    0.90923400
 H                  0.89044800    2.75819600    2.24878400
 C                  1.18591100    1.91277900   -1.01754300
 H                  2.11674500    2.36888800   -1.38395200
 H                  1.03148100    1.05252800   -1.70281000
 C                  0.00796600    2.90887900   -1.02203700
 H                  0.32150000    3.89502300   -1.39493900
 H                 -0.82605900    2.57278100   -1.65358800
 H                 -0.98054700    3.87726700    0.71347700
 C                  2.67475600    0.88225600    0.89144300
 H                  2.64369000    0.73679000    1.98669000
 H                  2.74778600   -0.12568800    0.44987400
 C                  3.92960000    1.66107800    0.52834200
 H                  4.00433000    1.75480600   -0.56853700
 H                  3.87069800    2.69189200    0.92167300
 C                  5.19851600    0.99780100    1.04480200
 H                  5.24893600   -0.03423000    0.65415200
 H                  5.13998200    0.89941600    2.14429100
 C                  6.47116100    1.74314200    0.67192800
 H                  6.52759100    1.83845700   -0.42772900
 H                  6.41614200    2.77778800    1.05786700
 C                  7.74214100    1.08227400    1.18441200
 H                  7.79688900    0.04831900    0.79757900
 H                  7.68608900    0.98487400    2.28432100
 C                  9.01578900    1.82773300    0.81016200
 H                  9.06804900    1.92352800   -0.28896000
 H                  8.95606800    2.86127300    1.19567100
 C                 10.28124300    1.16185600    1.32597900
 H                 10.38586300    0.14007800    0.92675100
 H                 11.18346700    1.72386300    1.04039400
 H                 10.27199000    1.08392700    2.42524100
 C                 -1.10844700   -3.34090400   -0.50136500
 C                 -0.43422000   -2.36901900    0.23507000
 C                 -0.01365900   -2.61852400    1.53529000
 C                 -0.28892200   -3.86120200    2.11321100
 C                 -0.96829800   -4.84124900    1.39416600
 C                 -1.37088600   -4.57937000    0.08461700
 H                 -1.41592500   -3.15461400   -1.53187600
 H                  0.54891500   -1.87782300    2.10556500
 H                  0.04383800   -4.05977400    3.13499000
 H                 -1.17742300   -5.81143600    1.84973100
 H                 -1.89373000   -5.34413500   -0.49489400
 I                  2.12981100   -1.86378400   -1.90280400
81
Molecule 24
 Pd                -0.37880600   -1.00575700   -0.55321400
 C                 -2.54274600   -0.77902100    1.34145500
 C                 -1.94409500    0.47338800    0.92449500
 C                 -3.03219700    1.32526500    0.49574800
 C                 -3.94939100   -0.67654500    1.19185800
 H                 -4.65484500   -1.47096400    1.42893200
 C                 -4.25263600    0.61026100    0.68343100
 H                 -5.23949600    1.00448300    0.44528300
 C                 -2.23268000   -1.48556000   -2.19229700
 H                 -1.25402700   -1.97385700   -2.32202700
 C                 -2.59125800   -0.17621100   -2.64326600
 H                 -1.90316500    0.55206200   -3.07002700
 C                 -3.98668400   -0.01584600   -2.44357900
 H                 -4.57039900    0.87696600   -2.66231600
 C                 -3.40881800   -2.12366700   -1.70485800
 H                 -3.45612900   -3.12279300   -1.27504500
 C                 -4.49170600   -1.21759100   -1.86532500
 H                 -5.52386600   -1.39659000   -1.56805700
 Fe                -3.09763400   -0.39236500   -0.63609100
 C                 -1.90326900   -1.96394300    2.01082900
 H                 -2.11830900   -2.87119800    1.42521300
 H                 -0.79817800   -1.86314900    2.01093800
 N                 -2.44006200   -2.15374500    3.34357400
 C                 -2.02876900   -3.41184000    3.91232900
 H                 -0.92938800   -3.48396500    4.07462200
 H                 -2.52187100   -3.56479400    4.88466500
 H                 -2.32157100   -4.24076500    3.24986500
 C                 -2.16336300   -1.04182800    4.21687900
 H                 -2.65385100   -1.19565700    5.19008400
 H                 -1.07463500   -0.89400600    4.40565500
 H                 -2.56262200   -0.11071200    3.78640900
 C                  0.62103500   -0.01768200    0.85561200
 C                  1.77014300    0.91333300    0.41751100
 C                 -0.01198700    2.27710800    0.79741600
 C                 -0.52876200    0.91615400    1.29168500
 H                  0.94236900   -0.74353500    1.61623500
 H                 -0.54163500    0.95641200    2.39820000
 C                  1.44053100    2.16689800    1.26231800
 H                  2.05783100    3.03351200    0.97941800
 H                  1.53971400    2.00091400    2.34701000
 C                  1.43775400    1.47110500   -0.97895600
 H                  2.24813000    2.13855100   -1.30934600
 H                  1.33946200    0.67259900   -1.72903000
 C                  0.13580300    2.26458300   -0.73782800
 H                  0.18905100    3.28935100   -1.13311700
 H                 -0.72986500    1.78466700   -1.21458900
 H                 -0.57717900    3.13249800    1.18406600
 C                  3.14913500    0.30182800    0.59131700
 H                  3.23896000   -0.05698100    1.63273600
 H                  3.20757100   -0.60077300   -0.03860600
 C                  4.32743300    1.21275800    0.27822400
 H                  4.26234400    1.56643700   -0.76531600
 H                  4.29053800    2.12010600    0.90780800
 C                  5.67006400    0.52280500    0.47519500
 H                  5.69805700   -0.39330200   -0.14172500
 H                  5.75484500    0.17735200    1.52168000
 C                  6.86626300    1.39832600    0.13323000
 H                  6.77526600    1.74614800   -0.91213600
 H                  6.84114500    2.31331500    0.75339600
 C                  8.20764600    0.70344500    0.31491500
 H                  8.22827200   -0.21427400   -0.30102300
 H                  8.30298500    0.35953500    1.36127300
 C                  9.40545800    1.57352800   -0.03991100
 H                  9.30425700    1.91809400   -1.08451800
 H                  9.38342100    2.48916200    0.57776900
 C                 10.74048400    0.86845100    0.13822900
 H                 10.80451000   -0.03037800   -0.49615300
 H                 11.58592100    1.52213300   -0.12540900
 H                 10.88428500    0.54299800    1.18126200
 C                 -3.02506400    2.76499300    0.13725000
 C                 -3.15486600    3.70440700    1.16973600
 C                 -2.95643300    3.22684200   -1.17963200
 C                 -3.18608300    5.06858700    0.89401200
 H                 -3.22464600    3.35193600    2.20206500
 C                 -2.98983400    4.59200900   -1.45918000
 H                 -2.86488700    2.50518800   -1.99118000
 C                 -3.09936300    5.51725700   -0.42379500
 H                 -3.28055800    5.78604800    1.71264700
 H                 -2.92853000    4.93336000   -2.49525800
 H                 -3.12256500    6.58735300   -0.64262600
 I                  1.49560000   -2.70514200   -1.03035500
43
Molecule 25
 Pd                 0.33768800    0.56293700   -1.12214500
 C                  0.80602600   -1.49023600    0.85436400
 C                  0.09662600   -0.27554600    0.57487400
 C                 -1.20098600   -0.30616200    1.20055000
 C                 -0.08470600   -2.30284800    1.61090200
 H                  0.13239300   -3.31104800    1.96123000
 C                 -1.29935400   -1.59282800    1.81682900
 H                 -2.16896900   -1.96985600    2.35335100
 C                 -0.42952700   -2.66183800   -1.96694700
 H                  0.57664200   -2.90927300   -2.30245500
 C                 -1.11708600   -1.42761700   -2.22622300
 H                 -0.80501600   -0.65403400   -2.93230800
 C                 -2.39620400   -1.50911300   -1.58308600
 H                 -3.14197000   -0.71573600   -1.55241100
 C                 -1.28723400   -3.49600200   -1.20287600
 H                 -1.04837600   -4.49417800   -0.83966500
 C                 -2.50180800   -2.78300400   -0.96485300
 H                 -3.35251900   -3.14267000   -0.38816500
 Fe                -0.91531800   -1.75868400   -0.19439200
 C                  2.20151900   -1.85953400    0.45796200
 H                  2.19009800   -2.85677900   -0.01099100
 H                  2.55445300   -1.14113200   -0.31666300
 N                  3.08075900   -1.92173600    1.60512800
 C                  4.34066500   -2.54022500    1.28577100
 H                  4.94278800   -1.96333600    0.54682100
 H                  4.94826800   -2.64601400    2.19772000
 H                  4.17734300   -3.54776900    0.87138200
 C                  3.24978000   -0.64254100    2.25430800
 H                  3.83115100   -0.76992100    3.18032600
 H                  3.76986700    0.10473900    1.61612100
 H                  2.27209800   -0.21784500    2.52424000
 C                 -2.24608100    0.72911100    1.16899200
 C                 -3.60293000    0.38196600    1.25066100
 C                 -1.90400000    2.08384400    1.06981000
 C                 -4.59048400    1.36164600    1.22576300
 H                 -3.88792600   -0.67093100    1.31765700
 C                 -2.89465100    3.06286600    1.03962500
 H                 -0.85132900    2.36916100    1.01655800
 C                 -4.24001000    2.70781200    1.11590900
 H                 -5.64252900    1.07236900    1.28616400
 H                 -2.60742900    4.11392000    0.95938600
 H                 -5.01531200    3.47717100    1.09164400
 I                  1.89487300    2.42485900   -0.39692400
35
Molecule 26
 Pd                 2.24537400   -0.54833600    0.44259100
 C                 -1.56631900    0.35480900    0.18170700
 C                 -0.13446000   -0.07427800    0.30223700
 O                  0.75130200    0.40642600   -0.48500800
 N                 -2.37802700   -0.58700800    0.90138600
 H                 -1.95643800   -1.12488100    1.64929200
 C                 -3.68777600   -0.85836200    0.63500800
 O                 -4.34550300   -1.65861000    1.25695600
 O                 -4.11190200   -0.11157800   -0.39598700
 C                 -5.47357100   -0.20822700   -0.89260400
 C                 -5.48754200    0.78567200   -2.04381900
 H                 -6.48187400    0.81150900   -2.51200800
 H                 -5.24427400    1.79660200   -1.68494000
 H                 -4.74954200    0.50133900   -2.80822400
 C                 -5.74535600   -1.62009700   -1.39497700
 H                 -5.71863800   -2.34171700   -0.56925000
 H                 -6.73657200   -1.65888100   -1.87031800
 H                 -4.99419800   -1.90814500   -2.14590100
 C                 -6.45116400    0.21188200    0.19715300
 H                 -6.20459700    1.22038400    0.56260000
 H                 -7.47240600    0.23667000   -0.21074000
 H                 -6.42198200   -0.48970900    1.04004100
 H                 -1.82924600    0.32396800   -0.88748200
 C                 -1.75020400    1.81927400    0.66660000
 H                 -2.84562800    1.94595400    0.65653900
 C                 -1.25273300    2.00862200    2.09226300
 H                 -0.15323500    1.94459100    2.15017100
 H                 -1.54160300    2.99881000    2.47435500
 H                 -1.67575300    1.25202700    2.76973100
 C                 -1.14912900    2.82822200   -0.30035500
 H                 -1.54485700    2.69336200   -1.31887500
 H                 -1.39062400    3.85237200    0.02133300
 H                 -0.05344400    2.74099200   -0.35295700
 O                  0.26430500   -0.86896000    1.19150500
 I                  4.45467600    0.01724400   -0.61945800
9
Molecule 27
 Pd                 0.41067500   -0.50161300   -0.00023300
 O                  2.48269400   -0.95306200   -0.00167100
 C                  4.06855500    0.87251900    0.00946900
 H                  4.81518900    0.09477100   -0.19036000
 H                  4.13607400    1.67928500   -0.73325200
 H                  4.25294200    1.31437000    1.00043300
 C                  2.70565200    0.28474700   -0.00866800
 O                  1.67682500    1.04807200   -0.01609200
 I                 -2.00031400    0.23173700    0.00134300
77
Molecule 28
 Pd                -0.76872000   -2.24354600    0.05669500
 C                 -2.76734700    0.24161700   -1.12046200
 C                 -2.05228700    0.69022400    0.02685600
 C                 -2.75907400    1.78961900    0.60629900
 C                 -3.92592200    1.06925000   -1.25725000
 H                 -4.68177100    0.98682900   -2.03734100
 C                 -3.92316900    2.01422900   -0.19521800
 H                 -4.66042700    2.80166300   -0.05124800
 C                 -1.21441500    2.52295100   -3.05946000
 H                 -1.03683800    1.79414800   -3.84854700
 C                 -0.37639200    2.76787200   -1.92978500
 H                  0.55048200    2.25392900   -1.67779600
 C                 -0.97925800    3.79695500   -1.15264600
 H                 -0.60971600    4.17676800   -0.20101700
 C                 -2.33343100    3.40143700   -2.97738500
 H                 -3.16373800    3.44832700   -3.68021400
 C                 -2.18624400    4.18956100   -1.79852300
 H                 -2.89017100    4.93601300   -1.43399400
 Fe                -2.24514800    2.21026800   -1.32168000
 C                 -2.55462200   -0.97305500   -1.96557300
 H                 -3.31385900   -1.72145000   -1.69918800
 H                 -2.69639000   -0.71427300   -3.03131200
 N                 -1.23988300   -1.65881300   -1.86666400
 C                 -1.29898200   -2.90981000   -2.64936500
 H                 -1.50342400   -2.66671400   -3.70689500
 H                 -0.33621500   -3.43054000   -2.57906800
 H                 -2.09307400   -3.55595200   -2.25695100
 C                 -0.17929300   -0.79484900   -2.41421400
 H                  0.77328400   -1.33295600   -2.39854200
 H                 -0.44601400   -0.53183800   -3.45119800
 H                 -0.10455600    0.11703000   -1.81476600
 C                 -3.20595700    3.41488900    2.45104400
 C                 -2.32261400    2.55774600    1.78226700
 C                 -1.00664800    2.44606100    2.26043800
 C                 -0.59349500    3.17702400    3.36971000
 C                 -1.48000400    4.03300600    4.02445800
 C                 -2.78862700    4.14740300    3.55990300
 H                 -4.23936800    3.50079700    2.10838600
 H                 -0.29580900    1.79019900    1.75203700
 H                  0.43519800    3.07806900    3.72518300
 H                 -1.15207700    4.60580100    4.89506000
 H                 -3.49493400    4.80835900    4.06829600
 H                 -1.09012000    0.31642100    0.37730000
 C                  3.21947900   -0.72907400    0.34473400
 C                  1.69892300   -0.76511800    0.23304000
 O                  1.21799100   -1.90227200   -0.13913500
 N                  3.61370500    0.65414000    0.29582200
 H                  2.89435700    1.33755900    0.50647900
 C                  4.84521500    1.13215300   -0.01145200
 O                  5.12990700    2.30895200   -0.03327000
 O                  5.68475400    0.11624800   -0.28846600
 C                  7.07416600    0.35637400   -0.61747700
 C                  7.62327000   -1.04693400   -0.82828800
 H                  8.68960800   -1.00437800   -1.09297400
 H                  7.51320000   -1.64537100    0.08802800
 H                  7.08103000   -1.55441200   -1.63967200
 C                  7.17487000    1.17212400   -1.90055800
 H                  6.75977200    2.17702800   -1.75540100
 H                  8.22854800    1.25981700   -2.20466500
 H                  6.62416900    0.67223800   -2.71187600
 C                  7.77671200    1.03931400    0.54969400
 H                  7.65664200    0.44352300    1.46738600
 H                  8.85250600    1.12690900    0.33687900
 H                  7.36342600    2.04124700    0.71934600
 H                  3.64630100   -1.26878300   -0.51446300
 C                  3.70088100   -1.44079500    1.63557100
 H                  4.77393800   -1.19045000    1.68280500
 C                  3.02405200   -0.88247800    2.88017800
 H                  1.95356200   -1.14442700    2.91316800
 H                  3.49075200   -1.28705300    3.79089600
 H                  3.10124500    0.21415500    2.92029200
 C                  3.58227800   -2.95516100    1.54582800
 H                  4.09436500   -3.34487400    0.65227200
 H                  4.03837500   -3.42782800    2.42909500
 H                  2.53175700   -3.27647100    1.49184200
 O                  1.03351300    0.22675400    0.50767800
 I                 -3.04316000   -3.18477100    0.79029000
34
Molecule L
 C                 -1.40071800   -0.03576000    0.32040200
 C                 -2.53570300   -0.98521900    0.65456100
 O                 -3.21972500   -0.88265800    1.63709800
 O                 -2.73398000   -1.92931200   -0.27383200
 H                 -3.48794200   -2.46018800    0.02745200
 N                 -0.62982400   -0.47288200   -0.81226000
 H                 -1.11107900   -0.89092800   -1.59774000
 C                  0.72868800   -0.55450300   -0.88850900
 O                  1.31335500   -0.98602000   -1.85608300
 O                  1.29929500   -0.09193600    0.23351300
 C                  2.74102800   -0.00794800    0.36924500
 C                  2.91965400    0.58607200    1.75825000
 H                  3.98855800    0.69939700    1.98903500
 H                  2.44219600    1.57511100    1.81968200
 H                  2.46543400   -0.06664600    2.51811200
 C                  3.35570000   -1.39990100    0.29593700
 H                  3.21327200   -1.83840000   -0.69931400
 H                  4.43322900   -1.34043900    0.50957000
 H                  2.89356700   -2.05913200    1.04624900
 C                  3.30676000    0.92622900   -0.69289500
 H                  2.81427400    1.90889900   -0.63576300
 H                  4.38372900    1.07241600   -0.52316100
 H                  3.15836500    0.51045600   -1.69721800
 C                 -1.97095900    1.39547800    0.17701100
 H                 -2.55274600    1.56862000    1.09769900
 C                 -0.84722000    2.41904800    0.10519900
 H                 -0.18572500    2.35751400    0.98178300
 H                 -0.22884500    2.26229300   -0.79248900
 H                 -1.25715000    3.43916100    0.05463200
 C                 -2.90563100    1.50700800   -1.02064900
 H                 -3.75019800    0.80294500   -0.95586300
 H                 -3.32756300    2.52044300   -1.09226800
 H                 -2.36475600    1.30805900   -1.95987400
 H                 -0.73900700   -0.04302800    1.19842100
38
Molecule N7
 C                 -2.57684200   -1.03930100   -0.89063800
 C                 -2.20679700   -0.12205700    0.26419100
 C                 -4.45888000   -0.14775000    0.08672300
 C                 -3.91299200   -1.05847700   -0.99084400
 H                 -1.86082100   -1.49707300   -1.57679800
 H                 -4.50896500   -1.53365600   -1.77290000
 C                 -3.41483300   -0.37269400    1.18664300
 H                 -3.48098700    0.35393700    2.01383400
 H                 -3.42734900   -1.39664000    1.58981000
 C                 -2.55259500    1.31592000   -0.23804300
 H                 -2.20875500    2.05960300    0.49956200
 H                 -2.05616700    1.54558300   -1.19168400
 C                 -4.09489300    1.30017900   -0.34964800
 H                 -4.55351300    2.03149000    0.33393100
 H                 -4.45669100    1.52656700   -1.36302100
 H                 -5.51484700   -0.28906600    0.35414800
 C                 -0.82928400   -0.29199200    0.87715200
 H                 -0.76272200    0.34994600    1.77437700
 H                 -0.72888400   -1.33065100    1.23932500
 C                  0.33279400    0.03040200   -0.05292500
 H                  0.26155400   -0.58660300   -0.96622200
 H                  0.25551700    1.07764300   -0.39414200
 C                  1.69591600   -0.18754300    0.58758100
 H                  1.77151400   -1.23331600    0.93740500
 H                  1.77549800    0.43539700    1.49720000
 C                  2.86391900    0.11919500   -0.33795200
 H                  2.78359300   -0.50635700   -1.24580600
 H                  2.78646200    1.16404300   -0.69026600
 C                  4.22771900   -0.09628800    0.30140500
 H                  4.30276800   -1.13974900    0.65887000
 H                  4.31039300    0.53338600    1.20633400
 C                  5.39662200    0.20185100   -0.62740600
 H                  5.31151200   -0.43007400   -1.52934000
 H                  5.31648700    1.24336500   -0.98638400
 C                  6.75483500   -0.01255100    0.02100900
 H                  6.87591200   -1.05450800    0.35880700
 H                  7.57850700    0.20895000   -0.67454100
 H                  6.88185300    0.63441400    0.90400800
41
Molecule ts1
 C                 -0.01248100    1.63727500    0.76326300
 C                 -0.71509900    2.60798900   -0.21122800
 O                 -0.47852300    3.79097000   -0.22816600
 N                 -0.21019500    0.23679100    0.28792300
 H                 -0.53189600   -0.74093100    1.15310300
 C                  0.75719400   -0.40568500   -0.54532000
 O                  0.55066400   -0.73016500   -1.68515200
 O                  1.82630000   -0.70491800    0.17334800
 C                  2.89420200   -1.56058500   -0.34437800
 C                  3.86772100   -1.61619800    0.82120900
 H                  4.72674400   -2.25332700    0.56718200
 H                  4.23868000   -0.60923400    1.06128900
 H                  3.37617700   -2.02780900    1.71444400
 C                  2.31257900   -2.93646100   -0.63820800
 H                  1.61347200   -2.89839600   -1.48343200
 H                  3.12386300   -3.63642400   -0.88545200
 H                  1.78412700   -3.31794000    0.24869100
 C                  3.54278900   -0.93055400   -1.56778700
 H                  3.92957700    0.07047100   -1.32899700
 H                  4.38971200   -1.55516500   -1.88772200
 H                  2.83232400   -0.85055400   -2.39969800
 Pd                -1.98623300    0.18409000   -0.57845100
 C                 -1.85358700   -2.25341100    0.99434200
 O                 -2.41299400   -1.72206500    0.00396100
 O                 -0.90350100   -1.72096800    1.65215800
 H                 -0.59837500    1.69618200    1.69742600
 C                  1.43466200    2.03103700    1.09856100
 H                  1.88737500    1.14262400    1.56404500
 C                  2.25309600    2.40746300   -0.13510700
 H                  1.93385300    3.38494400   -0.52203600
 H                  3.32216000    2.46701000    0.12045500
 H                  2.15117000    1.68210300   -0.95561100
 C                  1.44683600    3.15978300    2.12645200
 H                  0.94618200    2.85807900    3.06012700
 H                  2.48310600    3.43474400    2.37595200
 H                  0.93767500    4.04849400    1.72879600
 O                 -1.61915900    2.05021200   -0.98019400
 C                 -2.30161400   -3.61494800    1.42219300
 H                 -1.57373300   -4.35164500    1.04791600
 H                 -2.30555700   -3.68053400    2.51786300
 H                 -3.28864100   -3.84711300    1.00734900
65
Molecule ts2
 C                 -3.17514400   -0.40949900    0.06042900
 C                 -3.12177400   -1.78096300    0.76054400
 O                 -4.13242800   -2.33839100    1.12455600
 N                 -1.81987100    0.07810700   -0.08622300
 C                 -1.44670300    1.32574400    0.10485400
 O                 -0.22753700    1.64337900    0.19831900
 O                 -2.42190800    2.22265100    0.18802200
 C                 -2.18305500    3.63055600    0.45513700
 C                 -3.59025700    4.20687300    0.48736400
 H                 -3.55510400    5.28798700    0.68322500
 H                 -4.09584000    4.03935600   -0.47466700
 H                 -4.18435800    3.72498700    1.27719600
 C                 -1.49983900    3.79780700    1.80590900
 H                 -0.49270400    3.36291100    1.79348300
 H                 -1.42265700    4.86724400    2.05160000
 H                 -2.09018900    3.30677200    2.59400300
 C                 -1.37571200    4.24559100   -0.68071500
 H                 -1.86835400    4.05079000   -1.64511800
 H                 -1.31152000    5.33501600   -0.54240400
 H                 -0.36055800    3.83083900   -0.71037600
 Pd                -0.41025800   -1.26543300    0.13731600
 C                  2.28922100   -1.29227200   -0.85467800
 C                  1.21583900   -0.32005200   -0.86474600
 H                  0.46991700    0.45767700   -0.06036700
 C                  1.57978200    0.65623500   -1.85404900
 H                  1.01627600    1.56347200   -2.06264900
 C                  3.27091200   -0.90450700   -1.81065400
 H                  4.19286600   -1.44086900   -2.03283900
 C                  2.83582000    0.30712700   -2.41709400
 H                  3.38604200    0.88364600   -3.15931600
 C                  2.86047000    1.26034000    1.50739500
 H                  2.01746900    1.08750100    2.17517300
 C                  2.95874000    2.32972900    0.57141500
 H                  2.20000600    3.09129000    0.40296600
 C                  4.18677100    2.18340300   -0.13580500
 H                  4.54436900    2.82790300   -0.93730600
 C                  4.02587700    0.44882000    1.37522500
 H                  4.24852400   -0.45618100    1.93913400
 C                  4.84502500    1.01916100    0.35708700
 H                  5.79595600    0.62305900    0.00406300
 Fe                 3.01035100    0.53786000   -0.39328200
 C                  2.18035000   -2.63117300   -0.20722300
 H                  1.98103600   -3.36801000   -1.00108500
 H                  3.11134600   -2.94614300    0.29848100
 N                  1.04039300   -2.68565800    0.72727800
 C                  0.47047800   -4.03543400    0.79759500
 H                  1.21746700   -4.75095900    1.18600000
 H                 -0.41652500   -4.01724600    1.44249200
 H                  0.14986700   -4.34827700   -0.20437600
 C                  1.45075800   -2.24215300    2.06544800
 H                  0.57406100   -2.20375300    2.72484600
 H                  2.19603900   -2.94034100    2.48986800
 H                  1.89497700   -1.24274800    1.99217700
 H                 -3.74210400    0.26880800    0.71930400
 C                 -3.91313000   -0.47464800   -1.29364600
 H                 -3.74666600    0.51986700   -1.74522600
 C                 -3.30720300   -1.52386700   -2.21742000
 H                 -3.47547900   -2.53890500   -1.82197400
 H                 -3.76496900   -1.47626000   -3.21744600
 H                 -2.22214100   -1.37657900   -2.33359300
 C                 -5.41247400   -0.66923400   -1.11336500
 H                 -5.84630500    0.13557300   -0.49901300
 H                 -5.92270700   -0.66199800   -2.08922900
 H                 -5.62358500   -1.62170100   -0.60740800
 O                 -1.92611300   -2.29786300    0.91382400
72
Molecule ts3
 C                 -3.05978000   -0.99694400   -0.23944100
 C                 -2.83598100   -2.37862600    0.38444500
 O                 -3.73947300   -3.19583700    0.44261000
 N                 -1.90392100   -0.15424200   -0.00217100
 C                 -2.00822400    1.17191500    0.05509100
 O                 -1.11089700    1.97395600    0.28748500
 O                 -3.29527000    1.58783000   -0.20202800
 C                 -3.66342800    2.96672000   -0.13698100
 C                 -3.43989800    3.52113900    1.26741200
 H                 -3.83786800    4.54557000    1.34137000
 H                 -3.95817200    2.89087900    2.00602100
 H                 -2.36942900    3.52758200    1.50554100
 C                 -2.91014000    3.78100100   -1.18675200
 H                 -3.05271600    3.33227800   -2.18214500
 H                 -3.29217300    4.81385400   -1.21343700
 H                 -1.83836200    3.79201400   -0.95470900
 C                 -5.15284600    2.94150200   -0.46250700
 H                 -5.69144400    2.32585100    0.27304600
 H                 -5.57233900    3.95913400   -0.44935000
 H                 -5.31657300    2.50304600   -1.45836300
 Pd                -0.27424100   -1.19175000    0.42707200
 C                  2.09370400   -1.02814200   -1.06793200
 C                  1.23610700   -0.00193100   -0.51658800
 H                  1.18047800    0.36645400    0.70221600
 C                  1.18925000    1.04730200   -1.48816500
 H                  0.64807300    1.97743000   -1.32740200
 C                  2.53083800   -0.61794000   -2.35820400
 H                  3.18198000   -1.17986200   -3.02807000
 C                  1.97484300    0.67376900   -2.61129600
 H                  2.16007100    1.27992800   -3.49789100
 C                  4.24221300    0.94724500    0.76392200
 H                  4.00096500    0.48114500    1.71585500
 C                  3.71720500    2.19713100    0.33042600
 H                  2.98670500    2.77680700    0.89083100
 C                  4.20684800    2.44476700   -0.98332200
 H                  3.95399400    3.29930600   -1.60982900
 C                  5.04857200    0.41325400   -0.28200200
 H                  5.56690000   -0.54497900   -0.26903000
 C                  5.02608900    1.34067500   -1.36787500
 H                  5.52078600    1.21347700   -2.33026900
 Fe                 3.13874300    0.70930400   -0.94047100
 C                  2.20683300   -2.38874000   -0.45523000
 H                  1.78768100   -3.11688100   -1.16727500
 H                  3.25179000   -2.69352100   -0.25117200
 N                  1.39827500   -2.47532100    0.77703700
 C                  0.95754600   -3.84814100    1.01513700
 H                  1.83087900   -4.51735200    1.13855200
 H                  0.33670500   -3.87182300    1.91813900
 H                  0.33152700   -4.18910200    0.18172300
 C                  2.14851900   -1.98532000    1.93710400
 H                  1.47988600   -1.94872000    2.80530000
 H                  3.02097500   -2.64084500    2.12642300
 H                  2.47152600   -0.95426600    1.75727500
 H                 -3.94646400   -0.56936000    0.25554900
 C                 -3.38876800   -1.10959100   -1.74846300
 H                 -3.38352300   -0.06577600   -2.10568400
 C                 -2.31232300   -1.87468300   -2.50888700
 H                 -2.29163800   -2.93401400   -2.20277600
 H                 -2.49793900   -1.84274900   -3.59513500
 H                 -1.31764800   -1.44382800   -2.31536100
 C                 -4.77843100   -1.68272100   -1.99334800
 H                 -5.54836400   -1.06373500   -1.50448000
 H                 -5.00420200   -1.71570600   -3.07252700
 H                 -4.85766500   -2.69683800   -1.57600500
 O                 -1.63156300   -2.61851800    0.80693500
 C                  0.51346000    0.94584500    2.78195600
 C                  0.09110100    2.23086200    3.47626500
 H                 -0.53858500    2.02227600    4.35148600
 H                  0.97006300    2.82787100    3.76165200
 H                 -0.48295200    2.81061300    2.73736600
 O                  1.44979600    1.08588900    1.92044900
 O                 -0.06453100   -0.11240800    3.04415300
72
Molecule ts4
 C                  1.22481400    1.00630100   -1.50168600
 C                  0.17575700    0.44824700   -2.51661800
 O                 -0.21138600    1.28636700   -3.35293300
 N                  1.23014400    0.30461100   -0.21841100
 C                  1.89351100    0.76557700    0.78677600
 O                  2.08257100    0.11012600    1.88849500
 O                  2.39189300    2.00608400    0.71763300
 C                  3.52964600    2.43999400    1.49317100
 C                  3.89131400    3.76749700    0.84022500
 H                  4.74848500    4.22993200    1.35204900
 H                  4.14747800    3.61357300   -0.21819700
 H                  3.03614300    4.45750100    0.88637500
 C                  3.12440300    2.65023500    2.94784500
 H                  2.84638800    1.69636600    3.41175800
 H                  3.95716900    3.10055300    3.51024000
 H                  2.26116800    3.33077400    3.00163000
 C                  4.68323800    1.45072900    1.35848400
 H                  4.94620100    1.31419300    0.29876100
 H                  5.56779400    1.83846400    1.88618500
 H                  4.42064800    0.47232600    1.78032600
 Pd                -0.03301900   -1.25246100    0.04508100
 C                 -2.66358900   -0.80512700    1.03156900
 C                 -1.38944200   -0.15994300    0.92095700
 H                  2.21336000   -0.93827500    1.67318500
 C                 -1.44664700    0.99960000    1.74703900
 H                 -0.65271200    1.73555000    1.86897700
 C                 -3.48471700   -0.09065600    1.95612500
 H                 -4.50656600   -0.33173300    2.25032400
 C                 -2.72412900    1.03826800    2.39630600
 H                 -3.07125200    1.80817200    3.08606600
 C                 -2.77890200    1.71205200   -1.56582700
 H                 -1.98541700    1.45270000   -2.27240700
 C                 -2.76583900    2.82622800   -0.67883400
 H                 -1.94387900    3.53300800   -0.57286900
 C                 -3.98798200    2.83588500    0.05854200
 H                 -4.26886400    3.55094200    0.83127700
 C                 -4.00800200    1.02204000   -1.36517700
 H                 -4.30989200    0.11011100   -1.87999700
 C                 -4.76115100    1.71393000   -0.36838900
 H                 -5.73790000    1.42453400    0.01873500
 Fe                -2.98468600    1.10320700    0.39916600
 C                 -2.83394000   -2.06603200    0.25267000
 H                 -3.60211900   -2.74514900    0.67062800
 H                 -3.10831600   -1.84346500   -0.78766800
 N                 -1.51740600   -2.75257500    0.20520500
 C                 -1.28598400   -3.50686200    1.43365800
 H                 -0.26606900   -3.91230100    1.42344800
 H                 -1.39128800   -2.83377600    2.29494300
 H                 -2.01315600   -4.33951000    1.52739200
 C                 -1.40318800   -3.60392100   -0.97827800
 H                 -0.40793800   -4.06583900   -0.98186500
 H                 -2.18819300   -4.38577000   -0.98013100
 H                 -1.48147400   -2.97257800   -1.87433300
 H                  0.96372000    2.06225100   -1.33040800
 C                  2.62732100    0.95099900   -2.15598800
 H                  3.34898100    1.19695500   -1.35779800
 C                  2.96492200   -0.44425000   -2.67215100
 H                  2.34894300   -0.69883100   -3.54786900
 H                  4.02730800   -0.50314600   -2.96429100
 H                  2.75813900   -1.21016700   -1.91106900
 C                  2.76920600    2.00798900   -3.24386200
 H                  2.66354100    3.02201300   -2.82444000
 H                  3.75584600    1.93893700   -3.73255500
 H                  1.97514100    1.88320300   -3.99486000
 O                 -0.13339200   -0.75997300   -2.43653800
 C                  2.48179800   -2.89829400    0.41800900
 C                  3.47728500   -3.99139300    0.07901500
 H                  4.02891200   -4.30997700    0.97330600
 H                  2.97385900   -4.84194100   -0.39899000
 H                  4.19993800   -3.57937700   -0.64341800
 O                  1.48825000   -2.79256900   -0.33676300
 O                  2.75946300   -2.17618600    1.41091400
65
Molecule ts5
 C                 -2.75775800   -0.63024800    0.55628200
 C                 -2.61156400   -2.13068200    0.90128000
 O                 -3.52988600   -2.70465000    1.45630500
 N                 -1.73770300   -0.21953800   -0.42622600
 C                 -1.59260400    1.10312600   -0.68980200
 O                 -1.46881000    1.24775000   -1.94647800
 O                 -1.65139200    2.02883400    0.19884600
 C                 -1.77413100    3.47023200   -0.13149800
 C                 -1.76596900    4.12303900    1.23813900
 H                 -1.92113400    5.20575100    1.13223100
 H                 -2.57004700    3.71363200    1.86589700
 H                 -0.80523100    3.95854600    1.74652400
 C                 -0.58547300    3.91063500   -0.96800900
 H                 -0.64144200    3.51148200   -1.98812400
 H                 -0.57519800    5.00882300   -1.02153500
 H                  0.35500100    3.57469600   -0.51044300
 C                 -3.10010600    3.67603500   -0.84380800
 H                 -3.93778800    3.34047900   -0.21513800
 H                 -3.23492400    4.74689000   -1.05332300
 H                 -3.12644900    3.13552800   -1.79970100
 Pd                -0.05851900   -1.42691900   -0.24427700
 C                  2.71530200   -0.93355800   -0.74401900
 C                  1.42288700   -0.35500000   -0.98431400
 H                 -1.68535800    0.02697300   -1.80731200
 C                  1.65692200    0.87928800   -1.66288500
 H                  0.89852300    1.58121700   -2.00006900
 C                  3.72858800   -0.07618100   -1.26243200
 H                  4.80582900   -0.23188900   -1.21443000
 C                  3.06606100    1.05150800   -1.83221100
 H                  3.55419800    1.90526100   -2.30115200
 C                  1.51753700    1.79637800    1.61013300
 H                  0.43817300    1.92999100    1.57920800
 C                  2.50353000    2.69400300    1.10201100
 H                  2.31999300    3.65686500    0.62735800
 C                  3.78337600    2.10077400    1.30029300
 H                  4.73965300    2.52677300    1.00061400
 C                  2.19005600    0.65260400    2.12677000
 H                  1.70504400   -0.22296500    2.55735200
 C                  3.58980800    0.83862800    1.93512300
 H                  4.37553900    0.13449000    2.20676600
 Fe                 2.61749700    0.88887300    0.14452600
 C                  2.78106600   -2.22702200   -0.00540100
 H                  3.56102000   -2.90741600   -0.39363900
 H                  2.98805100   -2.07161400    1.06289600
 N                  1.45135700   -2.88208500   -0.10937100
 C                  1.35650600   -3.63079400   -1.37162100
 H                  0.34145300   -4.03354200   -1.48209100
 H                  1.57158500   -2.95742200   -2.21107500
 H                  2.08221500   -4.46542700   -1.37572300
 C                  1.21515800   -3.78215400    1.02440900
 H                  0.19896100   -4.18903500    0.95684200
 H                  1.96186400   -4.59670400    1.02933300
 H                  1.29058900   -3.21396600    1.96041700
 H                 -2.55269800   -0.08738300    1.49792500
 C                 -4.16513700   -0.23984200    0.06438900
 H                 -4.07324200    0.79166800   -0.32794700
 C                 -4.63545600   -1.13224900   -1.07843300
 H                 -4.79039800   -2.15918900   -0.71644500
 H                 -5.58569100   -0.76560500   -1.49585600
 H                 -3.90093300   -1.16659600   -1.89854900
 C                 -5.17399100   -0.19210900    1.20545900
 H                 -4.85144800    0.51161900    1.99003300
 H                 -6.15785900    0.13885100    0.83772400
 H                 -5.27345200   -1.18667800    1.65965300
 O                 -1.48125000   -2.65988800    0.59019100
73
Molecule ts6
 C                  3.38180500    0.14270600    0.03259200
 C                  1.90851000   -0.21491800   -0.15193200
 O                  1.20063000   -0.07110300    0.90921300
 N                  4.09796400   -0.41769600   -1.08359100
 H                  3.52733600   -0.70163100   -1.87393100
 C                  5.41891000   -0.70469000   -1.13729800
 O                  5.96903800   -1.21624700   -2.08916200
 O                  6.02482500   -0.34481800    0.01300200
 C                  7.44499800   -0.53220200    0.20447300
 C                  7.67665400    0.01246700    1.60655900
 H                  8.73736300   -0.07741400    1.88228900
 H                  7.38856900    1.07272600    1.66001500
 H                  7.07454200   -0.54499900    2.33906400
 C                  7.79211500   -2.01494900    0.13908500
 H                  7.60025800   -2.41106700   -0.86570000
 H                  8.85367800   -2.16159100    0.38856500
 H                  7.18732600   -2.57790000    0.86627000
 C                  8.22480900    0.28008400   -0.82287700
 H                  7.92614100    1.33842700   -0.77587600
 H                  9.30219300    0.21761900   -0.60832300
 H                  8.03823400   -0.09708700   -1.83591400
 Pd                -0.80354200    0.07990100    0.70042100
 C                 -3.32408700   -1.20377300    1.10890800
 C                 -2.90072400    0.15680800    0.85837000
 H                 -2.36924000    0.85232400   -0.13388800
 C                 -3.96973800    1.00224000    1.31216200
 H                 -3.99853000    2.08514300    1.20656500
 C                 -4.61736600   -1.17656400    1.69878700
 H                 -5.20112600   -2.04472800    2.00259500
 C                 -5.01807400    0.18602700    1.81186600
 H                 -5.97934800    0.53797400    2.18355000
 C                 -4.27699100   -0.12049700   -2.14765200
 H                 -3.30263800    0.04788200   -2.60433600
 C                 -5.16039500    0.90509500   -1.70625200
 H                 -4.95841600    1.97313600   -1.75950900
 C                 -6.30816000    0.28085000   -1.13807400
 H                 -7.15780500    0.79146700   -0.68727600
 C                 -4.87344400   -1.37962300   -1.84592800
 H                 -4.44188700   -2.35996700   -2.04317700
 C                 -6.12994400   -1.13094400   -1.22018700
 H                 -6.82172900   -1.88624600   -0.85029400
 Fe                -4.62461600   -0.28144000   -0.13901500
 C                 -2.36988900   -2.34716100    1.06028700
 H                 -2.09681100   -2.60550400    2.09583500
 H                 -2.79309200   -3.25592600    0.59567100
 N                 -1.12425100   -1.95704500    0.36696000
 C                 -0.01062400   -2.80900700    0.80205000
 H                 -0.28369500   -3.87143800    0.67429500
 H                  0.86758000   -2.58750200    0.18628900
 H                  0.22617000   -2.61038400    1.85460700
 C                 -1.29194500   -2.07794200   -1.09405100
 H                 -0.39134700   -1.68149000   -1.58119800
 H                 -1.44478100   -3.13912400   -1.36166900
 H                 -2.17153400   -1.50105400   -1.39876100
 C                 -1.25130100    2.66106300   -0.17765400
 O                 -2.15274600    2.07466800   -0.82439800
 O                 -0.54527200    2.09380200    0.71108500
 H                  3.73530900   -0.31034700    0.97180500
 C                  3.57199000    1.67712600    0.14693200
 H                  4.66405800    1.81076900    0.06757900
 C                  2.90963300    2.41550400   -1.00917100
 H                  1.81222400    2.37264100   -0.91970200
 H                  3.20325900    3.47663700   -1.01259300
 H                  3.19198900    1.98100600   -1.97958200
 C                  3.12554800    2.22676000    1.49432500
 H                  3.60159300    1.68374700    2.32586500
 H                  3.40537300    3.28846000    1.58268100
 H                  2.03588400    2.14549900    1.61488500
 O                  1.49500200   -0.57864700   -1.25035600
 C                 -0.94522100    4.10077900   -0.46997700
 H                 -1.83954000    4.61522700   -0.84151200
 H                 -0.53743500    4.59840000    0.41799400
 H                 -0.17738500    4.12882700   -1.25886800
103
Molecule ts7
 Pd                 1.20275400   -0.27317100   -0.21806900
 C                  3.88364000   -1.24200300    0.09941200
 C                  2.83210100   -1.21607100   -0.88547600
 C                  3.43388400   -1.02792400   -2.17278200
 H                  2.91667600   -0.94863100   -3.12584500
 C                  5.11192200   -1.02552800   -0.58720200
 H                  6.08913300   -0.95812200   -0.11169900
 C                  4.83757800   -0.89475300   -1.97766600
 H                  5.57149500   -0.69651400   -2.75765500
 C                  3.50642700    2.04799300    0.43498500
 H                  3.27377300    1.91999500    1.49116000
 C                  2.51060400    2.11623700   -0.59124700
 H                  1.43485400    2.17993600   -0.42488400
 C                  3.18974800    2.24048800   -1.84478900
 H                  2.71451700    2.29592600   -2.82299000
 C                  4.78158900    2.16234400   -0.17737800
 H                  5.74235600    2.13541400    0.33452400
 C                  4.58802200    2.28170500   -1.58801000
 H                  5.37320400    2.36941100   -2.33749400
 Fe                 3.81586800    0.52729500   -0.91938800
 C                  3.73611100   -1.46133000    1.57513600
 H                  4.09419400   -0.57400900    2.11976800
 H                  2.65051200   -1.54119700    1.81890200
 N                  4.49414600   -2.60538000    2.03292400
 C                  4.52773600   -2.68903900    3.46982500
 H                  3.52542500   -2.86550000    3.92365200
 H                  5.18754800   -3.51171100    3.78576300
 H                  4.92423600   -1.75413600    3.89447500
 C                  4.07315600   -3.83830700    1.42197300
 H                  4.72930500   -4.66278800    1.73997200
 H                  3.02628000   -4.12183800    1.68586300
 H                  4.14125300   -3.76250900    0.32595500
 C                  0.02271600   -1.90736600    0.00310900
 C                 -1.22339300   -2.02198700   -0.87891800
 C                  0.53183300   -2.79448100   -2.10655200
 C                  1.12510100   -2.43174900   -0.74564900
 H                 -0.07325500   -2.04668500    1.08623200
 H                  1.84000200   -3.11500900   -0.28237100
 C                 -0.83685600   -3.33160900   -1.62089200
 H                 -1.52064100   -3.58789400   -2.44658800
 H                 -0.74905000   -4.19815200   -0.94651800
 C                 -1.11643700   -1.01724700   -2.04788100
 H                 -2.04020300   -1.04854900   -2.64263600
 H                 -1.00650100    0.00803700   -1.67563800
 C                  0.08640400   -1.53070800   -2.86780500
 H                 -0.20728300   -1.80258500   -3.89295600
 H                  0.88830700   -0.78536100   -2.94292100
 H                  1.15928300   -3.47915800   -2.69214800
 C                 -2.50922900   -1.92644200   -0.07713800
 H                 -2.45409100   -2.62413000    0.77822300
 H                 -2.52863400   -0.91000300    0.34918700
 C                 -3.80493700   -2.16390700   -0.83709000
 H                 -3.81064500   -1.56576400   -1.76299200
 H                 -3.87483200   -3.22126500   -1.15086700
 C                 -5.03111000   -1.77952100   -0.02130000
 H                 -4.95238800   -0.70620800    0.22656700
 H                 -5.02564400   -2.32736000    0.93939800
 C                 -6.34757500   -2.03240000   -0.73991000
 H                 -6.34476300   -1.48461700   -1.69972900
 H                 -6.42494400   -3.10285000   -1.00628200
 C                 -7.57194300   -1.62409000    0.06566500
 H                 -7.48756200   -0.55612800    0.33713700
 H                 -7.57965900   -2.17511700    1.02427300
 C                 -8.89073900   -1.85745400   -0.65833700
 H                 -8.88107500   -1.30165400   -1.61276100
 H                 -8.96719200   -2.92385700   -0.93659100
 C                -10.10913900   -1.45319900    0.15607900
 H                -10.07580200   -0.38360000    0.41923900
 H                -11.04575800   -1.63103600   -0.39416500
 H                -10.16472200   -2.02029900    1.09942300
 C                 -1.39111300    1.89519400    2.43142800
 C                 -0.12943300    1.37737500    1.71165700
 O                  0.96709000    1.47031200    2.25678900
 N                 -2.60318100    1.66783500    1.67721500
 C                 -2.80395300    2.12806300    0.41121300
 O                 -3.59769100    1.63577700   -0.36596500
 O                 -2.05146400    3.21026800    0.17980300
 C                 -1.99394000    3.83282600   -1.12258500
 C                 -0.95690500    4.93016600   -0.93257900
 H                 -0.82986000    5.50161800   -1.86336200
 H                 -1.27086000    5.62055700   -0.13622000
 H                  0.01434700    4.49785700   -0.64978000
 C                 -1.52261000    2.82985400   -2.16907400
 H                 -2.26355600    2.03301500   -2.30628900
 H                 -1.36556400    3.34325700   -3.12937200
 H                 -0.57233700    2.37504300   -1.85413000
 C                 -3.35300200    4.42546100   -1.47463400
 H                 -3.67853400    5.12065600   -0.68614300
 H                 -3.28496300    4.98448300   -2.41997700
 H                 -4.10326000    3.63176400   -1.57937500
 H                 -3.07120400    0.78284300    1.82975700
 H                 -1.25606000    2.98085700    2.55605200
 C                 -1.54417100    1.25811500    3.82794200
 H                 -2.57356000    1.51027800    4.14020000
 C                 -1.42032100   -0.26357900    3.77829200
 H                 -0.38924600   -0.55471700    3.52149200
 H                 -1.66198800   -0.70686700    4.75602400
 H                 -2.09378300   -0.72171000    3.03567400
 C                 -0.58481600    1.85790700    4.84698900
 H                 -0.73087900    2.94584100    4.93341600
 H                 -0.75017800    1.41469300    5.84147000
 H                  0.45548500    1.68122000    4.54164500
 O                 -0.34786800    0.85184500    0.56266800
77
Molecule ts8
 Pd                -0.74734800   -0.44728800   -0.04768000
 C                 -3.11662800    1.19135400    0.17503700
 C                 -2.10077700    0.82170200   -0.77535400
 C                 -2.71994700    0.68861900   -2.06140200
 H                 -2.22958300    0.40454200   -2.98963900
 C                 -4.35496800    1.23764500   -0.52712000
 H                 -5.32027300    1.45801900   -0.07421300
 C                 -4.11304800    0.92877300   -1.89564200
 H                 -4.86822200    0.85532200   -2.67712200
 C                 -3.47989700   -2.05604200    0.77076300
 H                 -3.13342900   -1.90610400    1.79329100
 C                 -2.63201800   -2.46268900   -0.31092400
 H                 -1.59519400   -2.79039800   -0.21857100
 C                 -3.43085100   -2.49282700   -1.49690300
 H                 -3.07772400   -2.74610600   -2.49527700
 C                 -4.79023400   -1.86661000    0.25836400
 H                 -5.65898600   -1.54153200    0.82891700
 C                 -4.76219800   -2.13624900   -1.14432500
 H                 -5.60689100   -2.06240400   -1.82762400
 Fe                -3.49717300   -0.61205600   -0.69888000
 C                 -2.92871000    1.48398500    1.63255300
 H                 -3.50440500    0.76153700    2.23094900
 H                 -1.86302700    1.30604700    1.90404500
 N                 -3.38405500    2.81463300    1.97840000
 C                 -3.41054300    3.02279000    3.40257000
 H                 -2.40120200    2.98543700    3.87279900
 H                 -3.85134800    4.00517800    3.63293800
 H                 -4.02934600    2.25160100    3.88627500
 C                 -2.66664600    3.85206800    1.28663300
 H                 -3.10651200    4.83506900    1.51491500
 H                 -1.58586400    3.89675500    1.56206500
 H                 -2.73646400    3.70122100    0.19835200
 C                  0.78928100    0.86640700    0.16578800
 C                  2.05388700    0.70000500   -0.68440100
 C                  0.51541400    1.74967400   -1.99197000
 C                 -0.16224800    1.58556800   -0.63309600
 H                  0.88778900    1.02578700    1.24595100
 H                 -0.69934900    2.43989300   -0.21550500
 C                  1.95150700    2.02270400   -1.49485900
 H                  2.68609700    2.09698200   -2.31346000
 H                  2.03071400    2.91962600   -0.86024900
 C                  1.77489600   -0.32200300   -1.80816000
 H                  2.69641300   -0.50189300   -2.38147900
 H                  1.44207500   -1.28422400   -1.39538300
 C                  0.71169200    0.38465500   -2.68165600
 H                  1.07345400    0.54081000   -3.70940600
 H                 -0.22296000   -0.18794400   -2.74599200
 H                  0.05165000    2.51483700   -2.62820300
 C                  3.29164600    0.44269800    0.15715800
 H                  3.33873600    1.20866400    0.95224200
 H                  3.14766800   -0.52170200    0.67530900
 C                  4.61543300    0.43194500   -0.59275400
 H                  4.60704000   -0.35904300   -1.36220700
 H                  4.74292700    1.38365800   -1.13914600
 C                  5.81438600    0.21804400    0.32026600
 H                  5.67933100   -0.72363500    0.88258000
 H                  5.84076400    1.01776400    1.08276600
 C                  7.14512500    0.17956400   -0.41625000
 H                  7.12075100   -0.62801700   -1.17058100
 H                  7.27311600    1.11662600   -0.98868100
 C                  8.34669500   -0.02030500    0.49549600
 H                  8.21567400   -0.95376200    1.07305500
 H                  8.37482500    0.79101200    1.24593600
 C                  9.67746900   -0.06870400   -0.24255100
 H                  9.64659400   -0.88191200   -0.98939500
 H                  9.80302400    0.86273800   -0.82293900
 C                 10.87295800   -0.26349200    0.67605600
 H                 10.79163400   -1.20485300    1.24318300
 H                 11.81851400   -0.29535300    0.11367000
 H                 10.95014600    0.55479700    1.41016900
 C                  0.04431400   -2.14348600    2.03113700
 C                  0.86215900   -3.19026400    2.75717400
 H                  0.90438000   -4.11874500    2.17049100
 H                  1.89637200   -2.82825700    2.86431100
 H                  0.44178900   -3.38393400    3.75131100
 O                 -0.82271600   -1.49389100    2.61020500
 O                  0.35187700   -1.99873500    0.78418400
103
Molecule ts9
 Pd                 0.39865400   -0.03794300   -0.59038500
 C                  2.72949900   -3.05285800    0.93606300
 C                  2.31007200   -1.70077600    0.78706300
 C                  0.87110600   -1.67053800    0.61671700
 H                 -0.25307900   -1.02536600    1.06278100
 C                  1.56131800   -3.87322300    0.83170600
 H                  1.54845900   -4.95988900    0.91664000
 C                  0.43300300   -3.04677500    0.59808200
 H                 -0.59639500   -3.38296000    0.49479000
 C                  2.82392100   -2.29553700   -2.56818000
 H                  3.65597200   -1.59513000   -2.62208900
 C                  1.45228800   -1.97125100   -2.76222900
 H                  1.05376900   -0.98756200   -3.00746400
 C                  0.68633200   -3.16132200   -2.60397100
 H                 -0.39882600   -3.23083500   -2.65884900
 C                  2.91059400   -3.69660900   -2.31524300
 H                  3.82149800   -4.26088500   -2.12214600
 C                  1.58961500   -4.22960900   -2.34049700
 H                  1.31618100   -5.26750200   -2.15639400
 Fe                 1.75385700   -2.81783400   -0.88702200
 C                  4.06701100   -3.58955000    1.35846100
 H                  3.99108900   -3.75900700    2.44620300
 H                  4.21529300   -4.59917900    0.90913800
 N                  5.20254500   -2.72606300    1.13977500
 C                  6.28490400   -2.98785800    2.05368100
 H                  6.73096300   -4.00155600    1.93266700
 H                  7.08925800   -2.25234600    1.89973900
 H                  5.93867700   -2.89279800    3.09405600
 C                  5.64364900   -2.70507400   -0.22979100
 H                  6.43032700   -1.94659000   -0.36407100
 H                  6.05313400   -3.68457700   -0.56878200
 H                  4.80317500   -2.44671000   -0.88472900
 C                  2.26045000    0.54904000   -0.19441500
 C                  2.28580400    1.86516000    0.60410900
 C                  3.39365400    0.38043800    1.92322500
 C                  3.08512700   -0.44016700    0.65477200
 H                  2.67242800    0.67048300   -1.21701700
 H                  4.04753000   -0.65103300    0.17018600
 C                  3.66795600    1.74721600    1.28660000
 H                  3.84545500    2.54388000    2.02708700
 H                  4.50335800    1.73586100    0.56793800
 C                  1.36777300    1.69599800    1.83920100
 H                  1.27415200    2.65576900    2.36988300
 H                  0.34937500    1.38102700    1.56016000
 C                  2.10326000    0.64988300    2.70743600
 H                  2.33536000    1.05349100    3.70451300
 H                  1.51422300   -0.26635900    2.85844200
 H                  4.20596800   -0.05938900    2.51786700
 C                  2.00376800    3.08546200   -0.26034500
 H                  2.66515800    3.04623200   -1.14511300
 H                  0.97309300    3.00148000   -0.65840800
 C                  2.16057000    4.44222700    0.41038900
 H                  1.51456500    4.49928300    1.30323500
 H                  3.19526100    4.55223000    0.77982300
 C                  1.83102200    5.60784000   -0.51122500
 H                  0.79650000    5.49583600   -0.88406500
 H                  2.47594900    5.56135700   -1.40777700
 C                  1.98211600    6.97012000    0.14928200
 H                  1.34385900    7.00955000    1.05093200
 H                  3.01886300    7.08595100    0.51481800
 C                  1.63560500    8.13804200   -0.76214900
 H                  0.59931100    8.02001300   -1.12856600
 H                  2.27452500    8.10151200   -1.66370900
 C                  1.78113000    9.49993900   -0.09725500
 H                  1.14515400    9.53015000    0.80537500
 H                  2.81772300    9.61580100    0.26630800
 C                  1.42635800   10.66157000   -1.01129500
 H                  0.38396700   10.58984900   -1.36154300
 H                  1.53948300   11.63059300   -0.50183900
 H                  2.07104400   10.67860300   -1.90496400
 C                 -3.72710900   -0.88716100    0.45277100
 C                 -2.22040500   -0.72287300    0.34622300
 O                 -1.54335400   -0.92457800    1.39384000
 N                 -4.33980900   -0.19124400   -0.64872800
 H                 -3.74965400    0.01433200   -1.44677400
 C                 -5.61639800    0.26363600   -0.70009600
 O                 -6.08718700    0.85957300   -1.64374700
 O                 -6.26698600   -0.04182400    0.43869800
 C                 -7.65370300    0.32313100    0.63543500
 C                 -7.95628900   -0.21853000    2.02472500
 H                 -8.99661200    0.00318600    2.30350100
 H                 -7.81055500   -1.30846000    2.05432500
 H                 -7.28876000    0.23945600    2.76933100
 C                 -7.80555600    1.83912200    0.60394800
 H                 -7.56633400    2.23203600   -0.39188300
 H                 -8.83921000    2.11554700    0.86002600
 H                 -7.13334000    2.30315200    1.34155600
 C                 -8.52641800   -0.35944100   -0.41083600
 H                 -8.36740100   -1.44833100   -0.38662900
 H                 -9.58753900   -0.16348500   -0.19633000
 H                 -8.28979500    0.01247800   -1.41537500
 H                 -4.04464400   -0.43143300    1.40260300
 C                 -4.12044900   -2.38729000    0.49590100
 H                 -5.22181700   -2.36577400    0.44233700
 C                 -3.60214200   -3.14466700   -0.71949100
 H                 -2.50270600   -3.22498300   -0.71143800
 H                 -4.01023800   -4.16639600   -0.74478400
 H                 -3.89100800   -2.64173100   -1.65422100
 C                 -3.73227700   -3.05545800    1.80710100
 H                 -4.14928800   -2.51261600    2.66936400
 H                 -4.11706400   -4.08643200    1.83943700
 H                 -2.64127400   -3.08897600    1.94123900
 O                 -1.73435800   -0.43994800   -0.77674200
77
Molecule ts10
 Pd                 0.18744700    1.36465300    0.24646400
 C                  3.27118100   -1.08845800   -0.78936000
 C                  1.90039500   -0.70535300   -0.76530000
 C                  1.81201700    0.73497900   -0.90673500
 H                  1.11264200    1.70032600   -1.54586600
 C                  4.04368700    0.11105100   -0.91263400
 H                  5.13156100    0.15114500   -0.97119600
 C                  3.16827000    1.22569500   -0.94462000
 H                  3.45683100    2.26942900   -1.05304100
 C                  2.43059800   -0.48203800    2.65011800
 H                  1.76721200   -1.31746500    2.86903900
 C                  2.04012600    0.88270400    2.54809500
 H                  1.03666500    1.27760000    2.70600400
 C                  3.19769200    1.65515600    2.24299400
 H                  3.21271100    2.72885000    2.06417100
 C                  3.83902300   -0.55116800    2.43652700
 H                  4.44753200   -1.45399300    2.44852100
 C                  4.31133900    0.77046200    2.18978600
 H                  5.33957200    1.04934400    1.96401500
 Fe                 2.94550700    0.23572100    0.78441600
 C                  3.87534300   -2.45774600   -0.91019600
 H                  4.06633500   -2.60641800   -1.98685800
 H                  4.88012000   -2.45622100   -0.42656500
 N                  3.06154700   -3.56337400   -0.46552900
 C                  3.41251100   -4.80365300   -1.10834200
 H                  4.44302800   -5.15101800   -0.86565100
 H                  2.71478800   -5.59618200   -0.79728900
 H                  3.33893800   -4.70221000   -2.20179700
 C                  3.01326200   -3.69082000    0.96683800
 H                  2.29222400   -4.47138900    1.25487700
 H                  3.99970500   -3.95671100    1.41244600
 H                  2.68776600   -2.74223800    1.40990800
 C                 -0.34408100   -0.55873500    0.22159200
 C                 -1.66633700   -0.78508000   -0.53608500
 C                 -0.14817400   -2.05009300   -1.66025300
 C                  0.66917200   -1.48778000   -0.48036000
 H                 -0.44010000   -0.78654300    1.30221600
 H                  0.92047700   -2.34048300    0.16362600
 C                 -1.49523600   -2.26178100   -0.96097600
 H                 -2.28975700   -2.60185100   -1.64477500
 H                 -1.44089800   -2.95360400   -0.10471500
 C                 -1.55198600   -0.09967400   -1.91904300
 H                 -2.52088100   -0.14516500   -2.43989700
 H                 -1.27977400    0.96482400   -1.83598100
 C                 -0.48305000   -0.93581300   -2.65931800
 H                 -0.88689000   -1.36231100   -3.59003200
 H                  0.40327000   -0.34525800   -2.93220300
 H                  0.32010400   -2.93800900   -2.10741800
 C                 -2.89064100   -0.40695000    0.28447600
 H                 -2.80061600   -0.87933600    1.27971900
 H                 -2.86415500    0.68448700    0.47218800
 C                 -4.24306100   -0.77339100   -0.30907400
 H                 -4.35595000   -0.31667200   -1.30742700
 H                 -4.28850300   -1.86478400   -0.47045600
 C                 -5.41508100   -0.34967300    0.56466800
 H                 -5.38009600    0.74454700    0.71727300
 H                 -5.29983600   -0.79282600    1.57083500
 C                 -6.77293900   -0.73643600   -0.00230700
 H                 -6.88692700   -0.29621500   -1.00982500
 H                 -6.80655800   -1.83115300   -0.15185700
 C                 -7.94658700   -0.31174700    0.86781300
 H                 -7.91699900    0.78390700    1.01218900
 H                 -7.82892800   -0.74667100    1.87746400
 C                 -9.30459000   -0.70828700    0.30528100
 H                 -9.41857900   -0.27398600   -0.70395200
 H                 -9.32998300   -1.80317300    0.16140700
 C                -10.47154600   -0.28040600    1.18051600
 H                -10.49176500    0.81351400    1.31230800
 H                -11.43779800   -0.58049000    0.74729300
 H                -10.40356400   -0.72947900    2.18461900
 O                  0.92705200    2.91083200   -2.10858800
 C                  0.73278900    3.76770100   -1.19700800
 O                  0.53891500    3.48726200    0.01381500
 C                  0.72765800    5.21547900   -1.61191800
 H                  0.65696000    5.87488700   -0.73933500
 H                  1.63505300    5.43619700   -2.19135100
 H                 -0.12973700    5.38999900   -2.27897900
81
Molecule ts11
 Pd                 0.06550500    0.86027000   -0.75011200
 C                  3.47795800   -1.61893500   -0.77717800
 C                  2.12750500   -1.26497600   -0.46074900
 C                  1.83274500    0.01861500   -1.01039400
 C                  4.00673600   -0.52477400   -1.54309400
 H                  5.01039300   -0.46880300   -1.96260700
 C                  3.01107700    0.49227300   -1.66627800
 H                  3.14606100    1.45006600   -2.16688800
 C                  4.99041900    0.98611700    1.23388600
 H                  5.97905300    1.13508400    0.80160600
 C                  4.55525500   -0.16546200    1.95360700
 H                  5.12651800   -1.07541900    2.12748900
 C                  3.19244200    0.03649000    2.31602500
 H                  2.56328000   -0.67352500    2.85110300
 C                  3.89544500    1.89751800    1.15406400
 H                  3.89427700    2.86095800    0.64719700
 C                  2.78516100    1.31002100    1.82560900
 H                  1.79128800    1.74172700    1.91314300
 Fe                 3.40218200    0.11623100    0.29195500
 C                  4.10320200   -2.95322300   -0.48342100
 H                  3.33248400   -3.57802900   -0.00724100
 H                  4.33081200   -3.44615500   -1.45995700
 N                  5.26584300   -2.98274600    0.38362100
 C                  5.59156800   -4.33421800    0.76087700
 H                  5.88239500   -4.97643600   -0.10272200
 H                  6.43001000   -4.33545000    1.47411400
 H                  4.72916000   -4.80989900    1.25331000
 C                  6.40536800   -2.28553000   -0.15397800
 H                  7.24917300   -2.35453300    0.54962300
 H                  6.74639700   -2.69421500   -1.13362000
 H                  6.16871100   -1.22170900   -0.28594200
 C                 -0.16387800   -0.90717100    0.34437800
 C                 -1.39844000   -1.71798700   -0.08685700
 C                  0.35025500   -3.15277100   -0.34865600
 C                  1.01866800   -1.91508600    0.27697900
 H                 -0.28110300   -0.45789500    1.34418200
 H                  1.32671500   -2.18651300    1.30147300
 C                 -0.98175600   -3.12957800    0.39875800
 H                 -1.68812300   -3.90686300    0.06660000
 H                 -0.87154700   -3.19400900    1.49334900
 C                 -1.32045500   -1.94268000   -1.61286500
 H                 -2.22993900   -2.45508800   -1.96241700
 H                 -1.24528400   -0.98934700   -2.15721600
 C                 -0.07545700   -2.84235000   -1.79089000
 H                 -0.32365200   -3.76779600   -2.33195300
 H                  0.72990900   -2.34242600   -2.34916300
 H                  0.94791200   -4.07001700   -0.24542400
 C                 -2.70784500   -1.16984400    0.45815600
 H                 -2.60145000   -1.05909600    1.55328900
 H                 -2.85481000   -0.15016000    0.06569300
 C                 -3.96022000   -1.98373600    0.16766800
 H                 -4.10004600   -2.08124900   -0.92269900
 H                 -3.84257000   -3.01264700    0.55085000
 C                 -5.21407800   -1.36598000    0.77062100
 H                 -5.32408400   -0.33117800    0.39784300
 H                 -5.08676100   -1.27437400    1.86493400
 C                 -6.48668100   -2.14545500    0.47537700
 H                 -6.61413500   -2.23350900   -0.61911000
 H                 -6.37513600   -3.18123300    0.84506500
 C                 -7.73919500   -1.52774000    1.07921800
 H                 -7.84768500   -0.49034900    0.71266900
 H                 -7.61346100   -1.44305400    2.17440200
 C                 -9.01448500   -2.30283100    0.77819600
 H                 -9.13592800   -2.38671200   -0.31648900
 H                 -8.90263100   -3.33894500    1.14438000
 C                -10.26053200   -1.67777000    1.38448500
 H                -10.41633400   -0.65344700    1.00901900
 H                -11.16483900   -2.25912200    1.14860800
 H                -10.18241900   -1.61527000    2.48199700
 C                  0.48466100    3.66330000   -0.09709900
 C                 -0.47633400    2.70579000    0.25454800
 C                 -0.89258700    2.55741800    1.58397100
 C                 -0.29162500    3.33721900    2.56896400
 C                  0.69301600    4.27046400    2.23938600
 C                  1.07853500    4.42477100    0.90895200
 H                  0.76639700    3.81415900   -1.14111500
 H                 -1.67265700    1.83919000    1.84295500
 H                 -0.60333900    3.21236500    3.60883400
 H                  1.15595600    4.87812800    3.01908300
 H                  1.84218500    5.15824600    0.63896200
 I                 -2.11699400    2.30335800   -1.37550600
81
Molecule ts12
 Pd                -0.03624500   -1.03517200    0.63531700
 C                  2.96178100    1.71192800    0.33994800
 C                  1.87031400    0.96172400   -0.20125700
 C                  1.82193300   -0.29312500    0.48269400
 C                  3.59293400    0.89075200    1.32650500
 H                  4.47280000    1.18731600    1.89511800
 C                  2.90957800   -0.35752400    1.40355900
 H                  3.17183200   -1.19006000    2.05283800
 C                  5.39640000   -1.05370400   -0.68824600
 H                  5.95038200   -1.50890200    0.13121400
 C                  5.53594300    0.28853700   -1.14815700
 H                  6.21073500    1.03861400   -0.73736500
 C                  4.59679900    0.49043600   -2.20100000
 H                  4.43271200    1.41953600   -2.74577900
 C                  4.37432400   -1.67949600   -1.45404000
 H                  4.00651400   -2.69503000   -1.32295200
 C                  3.87934200   -0.72512000   -2.38756600
 H                  3.08241000   -0.89270500   -3.10859200
 Fe                 3.64400100   -0.02707500   -0.47463400
 C                  3.42212600    3.09679000   -0.02325800
 H                  4.19991200    3.03511800   -0.80031800
 H                  2.57887800    3.65975400   -0.48197600
 N                  3.99053700    3.79756500    1.10569700
 C                  4.74583800    4.95580900    0.70501600
 H                  4.12410300    5.74304700    0.21971000
 H                  5.23090000    5.41087400    1.58206300
 H                  5.53580100    4.66792600   -0.00596800
 C                  3.01639500    4.10675300    2.12256500
 H                  3.51331100    4.55615500    2.99571100
 H                  2.23334100    4.81661500    1.77122600
 H                  2.51206300    3.18905000    2.45895300
 C                 -0.43967100    0.31842500   -0.87334500
 C                 -1.66069900    1.21108200   -0.63043800
 C                  0.06988200    2.66426800   -0.96589600
 C                  0.74926900    1.29096700   -1.13017900
 H                 -0.62625400   -0.39239400   -1.69073500
 H                  1.07464400    1.19279400   -2.17979000
 C                 -1.28694600    2.36692200   -1.59612500
 H                 -2.00265400    3.20043900   -1.52138000
 H                 -1.22580900    2.04709700   -2.64881400
 C                 -1.49995000    1.93902600    0.72243300
 H                 -2.41634500    2.50550000    0.94022100
 H                 -1.36082700    1.23536100    1.55519100
 C                 -0.29974100    2.88818000    0.50529300
 H                 -0.58176100    3.93820200    0.67464700
 H                  0.54062600    2.66833300    1.17783800
 H                  0.63948900    3.48710200   -1.41915400
 C                 -2.98976100    0.52705000   -0.90754600
 H                 -2.97236900    0.16493700   -1.95185800
 H                 -3.06391900   -0.37190600   -0.27541000
 C                 -4.23789400    1.37021500   -0.69387900
 H                 -4.29276100    1.69102700    0.36030900
 H                 -4.19033800    2.29721400   -1.29365100
 C                 -5.51516200    0.61587700   -1.03557000
 H                 -5.54902800   -0.31627400   -0.44374100
 H                 -5.48306000    0.29681600   -2.09343900
 C                 -6.78347700    1.41833000   -0.78721900
 H                 -6.80689000    1.74191100    0.26943700
 H                 -6.75202700    2.34950200   -1.38252500
 C                 -8.06274300    0.65923900   -1.10685000
 H                 -8.09013700   -0.27284300   -0.51335200
 H                 -8.04306400    0.33682800   -2.16424200
 C                 -9.33289800    1.45757000   -0.84777600
 H                 -9.34539300    1.78286000    0.20774100
 H                 -9.30451600    2.38695800   -1.44427000
 C                -10.60633500    0.68815200   -1.15996600
 H                -10.67912900   -0.22646500   -0.54965200
 H                -11.50600900    1.29109700   -0.96360200
 H                -10.63733000    0.37900400   -2.21734500
 C                  1.74619700   -3.22374700    0.42777600
 C                  1.23846800   -2.20022500   -0.37906000
 C                  1.15419600   -2.37483400   -1.76004700
 C                  1.55845100   -3.58261200   -2.32794100
 C                  2.05461100   -4.61250800   -1.52957300
 C                  2.14724300   -4.42754700   -0.15050200
 H                  1.81426300   -3.09804100    1.51139900
 H                  0.77087600   -1.58196200   -2.40226500
 H                  1.47799400   -3.71759000   -3.40945100
 H                  2.36608900   -5.55692800   -1.98055400
 H                  2.53001700   -5.22657100    0.48886400
 I                 -2.17568100   -1.75954700    1.97225700
81
Molecule ts13
 Pd                 0.56179500   -0.26032700    0.47495200
 C                  2.78342700   -1.25393100   -1.22148700
 C                  1.98068100   -0.09233700   -0.94054200
 C                  2.83832100    1.06975900   -1.01857700
 C                  4.11467800   -0.81361200   -1.46289100
 H                  4.95841000   -1.46837100   -1.67451800
 C                  4.14735000    0.60117000   -1.34416700
 H                  5.02957100    1.23527100   -1.42427200
 C                  3.17214500   -1.31895800    2.13511500
 H                  2.43334300   -2.10614500    2.28086000
 C                  2.94379900    0.07297600    2.37613500
 H                  2.02554700    0.49214800    2.78727100
 C                  4.13987500    0.77442500    2.05086500
 H                  4.28267700    1.85301000    2.09683100
 C                  4.50791900   -1.47310800    1.67890600
 H                  4.98305500   -2.40915400    1.38844200
 C                  5.10748100   -0.17929500    1.62566500
 H                  6.12122800    0.04287100    1.29543600
 Fe                 3.49215100   -0.24723100    0.39679700
 C                  2.34399300   -2.68761700   -1.26530700
 H                  2.81301400   -3.23702000   -0.43399700
 H                  1.24653300   -2.74467800   -1.07624800
 N                  2.73108300   -3.33739000   -2.49805200
 C                  2.54435000   -4.76362800   -2.44535200
 H                  1.47607200   -5.06523100   -2.34795500
 H                  2.94001800   -5.23031400   -3.36050700
 H                  3.08950900   -5.18632400   -1.58743900
 C                  2.12620100   -2.74739200   -3.66327100
 H                  2.54022600   -3.20130000   -4.57661400
 H                  1.01908000   -2.87960200   -3.69637900
 H                  2.34377200   -1.66890400   -3.69880900
 C                 -1.01179500   -0.73749700   -0.73361200
 C                 -2.23756600    0.15569600   -0.94022900
 C                 -0.61122100    0.94109200   -2.33320900
 C                  0.00173100   -0.27964900   -1.65418500
 H                 -1.18211400   -1.80652100   -0.55945200
 H                  0.48572500   -1.00653100   -2.30682900
 C                 -2.05297600    0.40104900   -2.46777300
 H                 -2.75463600    1.14571600   -2.87760500
 H                 -2.12702600   -0.52433800   -3.06135900
 C                 -1.94356200    1.57245200   -0.40636100
 H                 -2.85142500    2.18908600   -0.47725400
 H                 -1.64216900    1.54276800    0.65027700
 C                 -0.83962800    2.09705200   -1.34831600
 H                 -1.16931300    2.98801200   -1.90330100
 H                  0.07605900    2.37146100   -0.81974000
 H                 -0.09605800    1.23260600   -3.25782000
 C                 -3.52392300   -0.48929200   -0.45440300
 H                 -3.57853400   -1.51431000   -0.86383100
 H                 -3.44638500   -0.60724500    0.64041000
 C                 -4.80779800    0.24845400   -0.80420500
 H                 -4.78158200    1.26910700   -0.38579000
 H                 -4.88459500    0.37306400   -1.89940900
 C                 -6.05605400   -0.45734300   -0.29363600
 H                 -5.97333400   -0.59342700    0.79969000
 H                 -6.10055500   -1.47735200   -0.71704100
 C                 -7.34771900    0.27985800   -0.61437700
 H                 -7.29778000    1.30068600   -0.19326800
 H                 -7.43069600    0.41418600   -1.70862800
 C                 -8.59804000   -0.41539200   -0.09640600
 H                 -8.51290300   -0.55159000    0.99729700
 H                 -8.65126800   -1.43572500   -0.51868000
 C                 -9.88910500    0.32751000   -0.41140000
 H                 -9.83009200    1.34730400    0.00896900
 H                 -9.97143200    0.46172600   -1.50479300
 C                -11.13343900   -0.37021400    0.11368600
 H                -11.09429000   -0.48491000    1.20900200
 H                -12.04887400    0.19064500   -0.12895100
 H                -11.23768000   -1.37927800   -0.31696200
 C                  2.50336900    2.49549200   -0.82560700
 C                  2.69964100    3.39048000   -1.88433700
 C                  1.99095600    2.98774700    0.38223700
 C                  2.37732600    4.73925700   -1.74571000
 H                  3.09588400    3.01482400   -2.83103900
 C                  1.66787400    4.33452000    0.52166400
 H                  1.82977500    2.29738700    1.21162500
 C                  1.85790200    5.21495100   -0.54293600
 H                  2.52981200    5.42241300   -2.58479300
 H                  1.26279800    4.69667800    1.46940000
 H                  1.60366200    6.27188300   -0.43409600
 I                 -0.79351400   -0.67090300    2.67769500
115
Molecule ts14
 Pd                -0.98051900   -0.62196600   -0.32984000
 C                 -3.79051700    0.68739500   -0.92861600
 C                 -2.70702500    0.77197200    0.03796400
 C                 -2.95719000   -0.31301000    1.03855700
 C                 -4.60104300   -0.42692600   -0.58686400
 H                 -5.48715800   -0.71977300   -1.14377700
 C                 -4.11818200   -1.02089100    0.60231000
 H                 -4.54733200   -1.87866200    1.11475400
 C                 -5.23056900    2.85197400    1.09519100
 H                 -4.90363100    3.68733100    0.47686200
 C                 -4.63215800    2.43223700    2.31811500
 H                 -3.77487900    2.90069300    2.80032700
 C                 -5.33580300    1.28868800    2.79116600
 H                 -5.09528900    0.71211900    3.68314700
 C                 -6.30994200    1.96675600    0.81122700
 H                 -6.93891000    1.98523800   -0.07784000
 C                 -6.37431400    1.00187100    1.85872800
 H                 -7.06794500    0.16431400    1.91175700
 Fe                -4.56701400    0.92702000    0.92842800
 C                 -4.08321700    1.58765100   -2.10003600
 H                 -4.37482300    2.57905100   -1.72301700
 H                 -3.16217900    1.74688100   -2.69472700
 N                 -5.15528200    1.07391700   -2.92223700
 C                 -5.85969200    2.11028900   -3.63163100
 H                 -5.22443700    2.65503000   -4.36698600
 H                 -6.70496700    1.67500500   -4.18645900
 H                 -6.26791400    2.85007700   -2.92521500
 C                 -4.70402700    0.02070600   -3.80429600
 H                 -5.56484300   -0.45455600   -4.29927900
 H                 -4.01642800    0.39476700   -4.59543200
 H                 -4.16401800   -0.75448600   -3.23998900
 C                 -0.28314700    1.29071100    0.59272900
 C                  0.72549000    2.16252800   -0.20578900
 C                 -1.32956500    2.80672900   -0.93159300
 C                 -1.68190600    1.87554400    0.23962900
 H                 -0.11499500    1.42035000    1.67716200
 H                 -2.02512000    2.52253200    1.06182300
 C                 -0.08119600    3.47157500   -0.34263200
 H                  0.39438800    4.19169700   -1.02626100
 H                 -0.26820900    3.97029000    0.62196500
 C                  0.71149000    1.71015000   -1.67466400
 H                  1.43037100    2.30966700   -2.25220100
 H                  0.98668800    0.65433100   -1.80329300
 C                 -0.73583600    2.01826900   -2.11765500
 H                 -0.76173300    2.62459700   -3.03557000
 H                 -1.29579900    1.09456400   -2.33106100
 H                 -2.14748900    3.48690700   -1.20593900
 C                  2.08859300    2.25679100    0.46470900
 H                  1.95142600    2.71782700    1.46027200
 H                  2.45815100    1.24104300    0.66861900
 C                  3.18223200    3.00062300   -0.28783700
 H                  3.36345200    2.50253700   -1.25611300
 H                  2.86389100    4.03013700   -0.53129500
 C                  4.48898500    3.02553400    0.49479100
 H                  4.70773900    2.00854400    0.86421700
 H                  4.36943400    3.65079000    1.39817700
 C                  5.68897300    3.50551000   -0.30720000
 H                  5.75762400    2.90737200   -1.23449900
 H                  5.53689900    4.54954600   -0.63765400
 C                  7.00126300    3.38683400    0.45445800
 H                  7.09479600    2.35582600    0.84097500
 H                  6.96816000    4.03535100    1.34911800
 C                  8.22891100    3.73255400   -0.37607400
 H                  8.24913700    3.08503100   -1.27132100
 H                  8.13444600    4.76462500   -0.75865000
 C                  9.53525500    3.58406100    0.38694900
 H                  9.66712400    2.55155200    0.74890700
 H                 10.40599000    3.83240300   -0.23915200
 H                  9.56063500    4.24422900    1.26904800
 C                 -1.86783800   -1.99344300    2.50674100
 C                 -2.21317000   -0.65276400    2.27578700
 C                 -1.85603500    0.30694200    3.23070000
 C                 -1.14660800   -0.05738500    4.37246900
 C                 -0.79976800   -1.38991800    4.58794800
 C                 -1.17115400   -2.35753600    3.65503600
 H                 -2.12633500   -2.74369600    1.75487700
 H                 -2.14778300    1.34643800    3.07761500
 H                 -0.87037000    0.70561400    5.10407600
 H                 -0.24301200   -1.67450500    5.48363600
 H                 -0.90617100   -3.40506300    3.81621000
 H                  0.33289300    0.06287100    0.94899200
 C                  2.95027400   -2.06834500    0.30382000
 C                  1.61221400   -1.36014200    0.33465700
 O                  0.86100800   -1.47320800   -0.66479500
 N                  3.91020600   -1.26211400    1.01533000
 H                  3.58670500   -0.74844700    1.82651100
 C                  5.17436500   -0.96829600    0.60674500
 O                  5.89513800   -0.18121500    1.18250300
 O                  5.49152500   -1.66217700   -0.49417900
 C                  6.76029700   -1.47225100   -1.17356100
 C                  6.65887100   -2.42765500   -2.35261000
 H                  7.57679700   -2.38711300   -2.95627000
 H                  6.51674000   -3.45963900   -1.99998600
 H                  5.80611300   -2.16027600   -2.99373100
 C                  6.88192300   -0.03210800   -1.65483800
 H                  6.95884200    0.66081000   -0.80847600
 H                  7.77930800    0.07513800   -2.28193500
 H                  6.00574800    0.24251800   -2.26166600
 C                  7.90842900   -1.86740700   -0.25404800
 H                  7.77033200   -2.89814600    0.10580200
 H                  8.85811700   -1.82191900   -0.80744900
 H                  7.96623000   -1.19352600    0.60950800
 H                  3.25799800   -2.12685300   -0.74762900
 C                  2.83598400   -3.51427200    0.84313100
 H                  3.86381000   -3.90714100    0.74829900
 C                  2.44216100   -3.55626400    2.31343800
 H                  1.42271300   -3.17015600    2.47096000
 H                  2.47148700   -4.59111100    2.68656200
 H                  3.12829900   -2.95985100    2.93311700
 C                  1.91331300   -4.36433300   -0.02020200
 H                  2.20293000   -4.33030800   -1.08130200
 H                  1.94631400   -5.41435200    0.30710000
 H                  0.86697300   -4.02633000    0.03833900
 O                  1.31145800   -0.68060200    1.35418900
 I                 -1.98948900   -2.61570800   -1.70802900
89
Molecule ts15
 Pd                 0.28790000    1.16041000   -0.33560800
 C                  2.51228600   -1.02118500   -0.80228900
 C                  1.40721100   -0.74051400    0.10114100
 C                  1.95133000    0.17212800    1.15259500
 C                  3.63307300   -0.26077400   -0.37717400
 H                  4.59811300   -0.28341600   -0.87629900
 C                  3.30919700    0.44364400    0.80619600
 H                  3.97344900    1.09292000    1.37178400
 C                  2.95089900   -3.58198300    1.24164600
 H                  2.35378500   -4.23899100    0.61024800
 C                  2.52227900   -2.97445300    2.45680800
 H                  1.54369400   -3.09837500    2.91859000
 C                  3.58565300   -2.16916300    2.95380600
 H                  3.55412400   -1.54709400    3.84709100
 C                  4.28515600   -3.15358900    0.98656300
 H                  4.88280600   -3.39880900    0.10956100
 C                  4.67667300   -2.28159800    2.04411600
 H                  5.62777900   -1.75673700    2.11800900
 Fe                 3.04350300   -1.54642200    1.08040000
 C                  2.54804900   -1.94699800   -1.99018600
 H                  2.45047100   -2.98490000   -1.63885400
 H                  1.66935100   -1.76248300   -2.63938300
 N                  3.78237900   -1.82929000   -2.73306600
 C                  4.13043100   -3.03831600   -3.43322400
 H                  3.39585300   -3.32209500   -4.22136800
 H                  5.10829500   -2.91694700   -3.92398900
 H                  4.21134900   -3.88090100   -2.72854800
 C                  3.78115400   -0.67617200   -3.60553700
 H                  4.78379100   -0.52255500   -4.03350700
 H                  3.06090200   -0.78241300   -4.44732200
 H                  3.50348000    0.23154400   -3.04881100
 C                 -1.09037100   -0.41112400    0.50875400
 C                 -2.28041800   -0.91486200   -0.35452100
 C                 -0.51045400   -2.18751800   -0.99036600
 C                  0.05758100   -1.42640300    0.21595200
 H                 -1.34366500   -0.47464100    1.58173500
 H                  0.11085100   -2.15205900    1.04230700
 C                 -1.93579200   -2.41396900   -0.48010300
 H                 -2.57904100   -2.93587300   -1.20494800
 H                 -1.97396800   -2.95393700    0.47980500
 C                 -2.03636600   -0.47769600   -1.80796500
 H                 -2.88301600   -0.78532400   -2.44037700
 H                 -1.92793600    0.61097900   -1.90970100
 C                 -0.75310200   -1.24829700   -2.19009700
 H                 -0.88615700   -1.83211500   -3.11334500
 H                  0.08955200   -0.56170000   -2.36575100
 H                  0.05716900   -3.09563800   -1.23570600
 C                 -3.64376100   -0.57039800    0.22705400
 H                 -3.64561700   -0.84169100    1.29826200
 H                 -3.77434200    0.52347000    0.21078300
 C                 -4.83748600   -1.22958200   -0.44940100
 H                 -4.81890100   -1.02570800   -1.53416800
 H                 -4.76990800   -2.32710000   -0.34873800
 C                 -6.16994400   -0.75820700    0.11570000
 H                 -6.24241500    0.33916400    0.00435200
 H                 -6.19382400   -0.94621900    1.20457300
 C                 -7.37922600   -1.41131200   -0.53652100
 H                 -7.34476400   -1.23486300   -1.62724700
 H                 -7.31454000   -2.50774400   -0.41150600
 C                 -8.71164800   -0.91996600    0.00966100
 H                 -8.77605600    0.17631900   -0.11821700
 H                 -8.74604200   -1.09314600    1.10101600
 C                 -9.92249800   -1.57357600   -0.64179100
 H                 -9.88136300   -1.40349100   -1.73243100
 H                 -9.85702100   -2.66828900   -0.50962900
 C                -11.24904200   -1.07076900   -0.09553300
 H                -11.35721500    0.01539400   -0.24730700
 H                -12.10412900   -1.56119100   -0.58506900
 H                -11.33253700   -1.25949700    0.98700800
 C                  1.39734500    2.10572300    2.60672400
 C                  1.28890500    0.72920700    2.35645000
 C                  0.57273500   -0.06350900    3.26141200
 C                 -0.04152900    0.50681700    4.37342500
 C                  0.06266400    1.87678000    4.60694300
 C                  0.78962300    2.67266600    3.72264800
 H                  1.94036800    2.73203900    1.89429800
 H                  0.50801400   -1.13885500    3.09431700
 H                 -0.60020900   -0.12627800    5.06685000
 H                 -0.42164600    2.32348100    5.47825500
 H                  0.87633300    3.74773500    3.89625600
 H                 -1.30474600    0.93336800    0.77646900
 O                 -2.03685900    1.98402000    1.12004400
 C                 -2.90639400    3.89908200    0.00411200
 H                 -3.15233200    4.29978400    0.99524000
 H                 -2.50046300    4.67928200   -0.64957000
 H                 -3.83407100    3.50890400   -0.44308900
 C                 -1.93899800    2.76166600    0.13671400
 O                 -1.08521300    2.60812300   -0.78111800
 I                  2.02001100    2.66468000   -1.60540700
77
Molecule ts16
 Pd                -1.18589600   -1.69583900   -0.04974300
 C                 -1.79096100    0.57159700   -1.89213500
 C                 -1.58165800    0.23341400   -0.48927900
 C                 -2.62138300    0.94457000    0.25883700
 C                 -2.89623000    1.44214400   -1.98049300
 H                 -3.27557500    1.89488500   -2.89628000
 C                 -3.41032700    1.66440000   -0.67024200
 H                 -4.23266600    2.33333000   -0.41969600
 C                 -0.51998200    3.82100200   -1.75674200
 H                 -0.35334200    3.85665100   -2.83236700
 C                  0.35596500    3.25780500   -0.79423100
 H                  1.31411100    2.78645700   -0.99611500
 C                 -0.25796400    3.37257700    0.48951300
 H                  0.14417000    2.99140300    1.42623100
 C                 -1.67972500    4.28869000   -1.07199600
 H                 -2.55349900    4.74730400   -1.53229200
 C                 -1.50840200    4.02058900    0.31825900
 H                 -2.23749700    4.21404300    1.10410100
 Fe                -1.46479200    2.28544000   -0.75578400
 C                 -1.08636800   -0.09141900   -3.03553800
 H                 -1.68345400   -0.99212900   -3.25810300
 H                 -1.14433200    0.54635200   -3.94368000
 N                  0.26254900   -0.50730500   -2.72845700
 C                  0.62535100   -1.79003300   -3.27458700
 H                  0.68851400   -1.79798000   -4.38603500
 H                  1.60881800   -2.09318800   -2.88308100
 H                 -0.10468200   -2.55330800   -2.96520400
 C                  1.24591500    0.50855600   -2.99525200
 H                  2.20845900    0.25144800   -2.52511200
 H                  1.42596700    0.66262300   -4.08341600
 H                  0.91296100    1.46169800   -2.56871500
 C                 -4.08575600    1.05710400    2.27075400
 C                 -2.81069500    0.89897900    1.71462800
 C                 -1.72498100    0.67859900    2.57545800
 C                 -1.91057000    0.62565500    3.95228700
 C                 -3.18473700    0.79129800    4.49681400
 C                 -4.27071700    1.00593900    3.65047600
 H                 -4.94609100    1.19112700    1.61156900
 H                 -0.72414800    0.56038500    2.15713500
 H                 -1.05217500    0.45505100    4.60682600
 H                 -3.33086300    0.74637600    5.57849100
 H                 -5.27440500    1.12229600    4.06615100
 H                 -0.29494500    0.53296600   -0.08651800
 C                  2.95085400   -0.63587600    0.76079100
 C                  1.46521000   -0.55912300    0.45750000
 O                  0.82822800   -1.63150500    0.39809500
 N                  3.56380600    0.60528200    0.36466500
 H                  2.97413400    1.42685100    0.32377900
 C                  4.87526200    0.79133100    0.05935300
 O                  5.34645700    1.86004800   -0.25860500
 O                  5.54488700   -0.36899800    0.15795700
 C                  6.96477800   -0.44866600   -0.12598600
 C                  7.27958800   -1.91762600    0.11279400
 H                  8.34543200   -2.11383700   -0.07208100
 H                  7.04749300   -2.19857300    1.15067400
 H                  6.68514000   -2.55393000   -0.55917700
 C                  7.22586000   -0.06853500   -1.57787700
 H                  6.97610100    0.98512200   -1.75373100
 H                  8.28668200   -0.23050100   -1.82013600
 H                  6.62132300   -0.69671200   -2.24966600
 C                  7.73955200    0.43390000    0.84465300
 H                  7.49748900    0.16151900    1.88323300
 H                  8.81994900    0.28909300    0.69640700
 H                  7.49640900    1.49214500    0.68814800
 H                  3.36653100   -1.45531500    0.15594600
 C                  3.19763200   -0.97805900    2.25277300
 H                  4.28581800   -0.84209500    2.37006800
 C                  2.48669700   -0.00556000    3.18477200
 H                  1.39360100   -0.14764800    3.15406700
 H                  2.80720900   -0.16098100    4.22574400
 H                  2.70324600    1.04044600    2.92027700
 C                  2.87006000   -2.42780600    2.57914000
 H                  3.40954600   -3.11919000    1.91352300
 H                  3.16152100   -2.66061400    3.61463000
 H                  1.79495300   -2.63428300    2.47271100
 O                  0.95293900    0.58480100    0.32619000
 I                 -3.58396700   -2.34085700   -0.61658400
51
Molecule ts17
 Pd                -1.55142200   -0.44021300    0.83424800
 C                  0.30041700   -0.94102000   -1.44568700
 C                  0.12637200   -0.11764500   -0.25186900
 C                  0.47635500    1.24945800   -0.65330200
 C                  0.72894000   -0.11224300   -2.50232600
 H                  0.97080000   -0.44535000   -3.51117100
 C                  0.83065800    1.22535700   -2.02305800
 H                  1.18509000    2.07740900   -2.60153200
 C                  3.74560000   -1.16035600   -1.27482900
 H                  3.74361800   -2.13220300   -1.76626900
 C                  3.58080400   -0.92367300    0.11371400
 H                  3.40254600   -1.66875900    0.88493100
 C                  3.59408600    0.48591300    0.33394000
 H                  3.44419400    0.98478300    1.28946400
 C                  3.86371500    0.10547900   -1.92225000
 H                  3.97171000    0.26981900   -2.99330900
 C                  3.78301700    1.11977700   -0.92306300
 H                  3.79990100    2.19460600   -1.09866500
 Fe                 2.07662600    0.00894300   -0.94864300
 C                 -0.13765300   -2.36672600   -1.57701600
 H                 -1.17841000   -2.31546000   -1.93940700
 H                  0.44236200   -2.87013600   -2.38138000
 N                 -0.12946600   -3.10473700   -0.33683400
 C                 -1.22091600   -4.03504300   -0.20258000
 H                 -1.17645300   -4.88093400   -0.92521900
 H                 -1.21929100   -4.46247900    0.81200900
 H                 -2.17951400   -3.51251300   -0.34095900
 C                  1.14823200   -3.69038300   -0.03487500
 H                  1.15847300   -4.08070400    0.99482600
 H                  1.41466300   -4.52895000   -0.71880400
 H                  1.93033700   -2.92611200   -0.10962300
 C                  0.21035900    3.70364500   -0.33670500
 C                  0.44701200    2.43679200    0.21152500
 C                  0.63682000    2.32937700    1.59753000
 C                  0.59953100    3.45984200    2.40657100
 C                  0.37095600    4.71850800    1.84922900
 C                  0.17507500    4.83512900    0.47465700
 H                  0.02210000    3.79935400   -1.40814000
 H                  0.82823300    1.34992400    2.03917700
 H                  0.75074300    3.35761800    3.48388400
 H                  0.33840800    5.60502200    2.48684400
 H                 -0.01966700    5.81388900    0.02979200
 O                  1.33157400   -1.03889700    1.97308600
 H                  0.82103200   -0.56382800    0.80237700
 C                  0.83847400   -2.22435600    3.96946600
 H                  0.90857300   -3.28948800    3.69835400
 H                  1.82522000   -1.89429100    4.31654300
 H                  0.08666400   -2.12123700    4.76099000
 C                  0.42888400   -1.45633000    2.74213100
 O                 -0.79943500   -1.29353100    2.54069400
 I                 -2.98885700    0.46794100   -1.06745400
73
Molecule ts6R
 C                  3.33320500    0.54977700    0.34982800
 C                  1.82072000    0.36203400    0.44093600
 O                  1.19171300    0.84814100    1.36947300
 N                  3.89425800   -0.45466800   -0.52104100
 H                  3.26979000   -0.86271200   -1.20634400
 C                  5.17563900   -0.89056500   -0.53300500
 O                  5.60087400   -1.73401600   -1.29429800
 O                  5.89501800   -0.26468000    0.41905800
 C                  7.29947600   -0.54806800    0.60915300
 C                  7.68301300    0.37351600    1.75781400
 H                  8.74699300    0.25193300    2.00755000
 H                  7.50428400    1.42381100    1.48425900
 H                  7.08374500    0.14381200    2.65108700
 C                  7.49243100   -2.00763000    1.00379000
 H                  7.19386700   -2.67226900    0.18373800
 H                  8.54908100   -2.19143900    1.24957900
 H                  6.88739100   -2.24275000    1.89270200
 C                  8.08083200   -0.19064300   -0.64988100
 H                  7.89306600    0.85778000   -0.92736300
 H                  9.15917700   -0.30957500   -0.46644200
 H                  7.78571400   -0.83740700   -1.48530800
 Pd                -0.72214500   -0.18193800   -0.56739700
 C                 -3.19090600   -1.55300800   -0.15134700
 C                 -4.37433500   -2.00903600   -0.79004100
 H                 -2.44375400    0.83799800   -0.08142000
 C                 -4.78952600   -0.99456200   -1.70387000
 H                 -5.69633700   -1.01661500   -2.30689200
 C                 -2.82477300   -0.26304800   -0.70030500
 H                 -4.89414400   -2.94554700   -0.59074300
 C                 -3.84079000    0.06152100   -1.66293000
 H                 -3.90276600    0.99559800   -2.21951800
 C                 -5.27820000   -0.42805200    2.13084100
 H                 -5.02759700   -1.25783600    2.79057600
 C                 -6.40040500   -0.36727600    1.25241100
 H                 -7.15452000   -1.14219900    1.12303500
 C                 -6.34066700    0.87082400    0.54949000
 H                 -7.03823200    1.20312400   -0.21789400
 C                 -4.52529500    0.76886600    1.96554300
 H                 -3.58653300    1.02082600    2.45680400
 C                 -5.18043400    1.57055400    0.98553800
 H                 -4.80966900    2.52094000    0.60768600
 Fe                -4.65846000   -0.23477800    0.19673000
 C                 -2.22855800   -2.23561600    0.75473000
 H                 -2.16978600   -1.71970000    1.72409200
 H                 -2.48400500   -3.29358000    0.94194500
 N                 -0.88256100   -2.13724400    0.13513500
 C                  0.15909000   -2.44663000    1.12292500
 H                 -0.01043900   -3.45208000    1.54690900
 H                  1.13873400   -2.40989100    0.63416300
 H                  0.14338700   -1.69184500    1.91927500
 C                 -0.76945600   -3.03441400   -1.02205000
 H                  0.19374600   -2.85990300   -1.51854100
 H                 -0.82699600   -4.08888300   -0.69613200
 H                 -1.58195700   -2.82877000   -1.73047400
 C                 -1.26718700    2.54664800   -0.50300200
 O                 -2.24467800    2.18013600    0.19191300
 O                 -0.52478800    1.74616500   -1.14571700
 H                  3.73624600    0.41335700    1.36425900
 C                  3.67484900    1.99064500   -0.10618800
 H                  4.77141500    1.97956600   -0.23031000
 C                  3.03904900    2.32558600   -1.44953100
 H                  1.94026900    2.36203900   -1.37944700
 H                  3.39215900    3.30371400   -1.81166000
 H                  3.29792600    1.57443800   -2.21079900
 C                  3.33532400    3.02234600    0.96041900
 H                  3.84347000    2.79716100    1.91116400
 H                  3.65099500    4.02684600    0.63776100
 H                  2.25475800    3.04005600    1.16514000
 O                  1.30520600   -0.30362100   -0.54281000
 C                 -0.90833300    4.00134200   -0.57439200
 H                 -0.52625300    4.25427600   -1.57127300
 H                 -1.76563600    4.62904100   -0.30539700
 H                 -0.09619300    4.17577200    0.14866700
103
Molecule ts7R
 Pd                -1.02631600   -0.21413800   -0.74183100
 C                 -3.77077600   -1.55873900   -0.28776200
 C                 -4.98023600   -1.23688200   -0.96690600
 C                 -4.67187400   -0.75652400   -2.27005100
 H                 -5.39075500   -0.40282700   -3.00752100
 C                 -2.68674600   -1.25996900   -1.19241900
 H                 -5.97169100   -1.34452800   -0.53208800
 C                 -3.26267800   -0.79565500   -2.42623900
 H                 -2.69900600   -0.47434700   -3.30179100
 C                 -3.70759300    1.60934700    0.80133000
 H                 -3.68321000    1.26738600    1.83471600
 C                 -4.87123100    1.86435200    0.02404600
 H                 -5.90254800    1.74258400    0.35243300
 C                 -4.44993500    2.29119100   -1.27198400
 H                 -5.10477000    2.53872400   -2.10609300
 C                 -2.56214300    1.89929400   -0.00420000
 H                 -1.52689300    1.93404500    0.33638300
 C                 -3.03096400    2.30307100   -1.29484900
 H                 -2.37284200    2.56023400   -2.12350500
 Fe                -3.75418300    0.41594300   -0.86522400
 C                 -3.69932800   -2.17654600    1.08065600
 H                 -3.26230200   -3.18136100    0.96640400
 H                 -2.98802600   -1.60688900    1.71730800
 N                 -4.98404600   -2.33101400    1.72557000
 C                 -5.00272800   -3.42786600    2.66032700
 H                 -4.31181100   -3.28615500    3.52245900
 H                 -6.01754300   -3.55423500    3.06760400
 H                 -4.72532800   -4.36580900    2.15559900
 C                 -5.47420900   -1.11284000    2.31960700
 H                 -6.49228600   -1.26594500    2.70898500
 H                 -4.83796000   -0.75640200    3.16240900
 H                 -5.51373800   -0.31422700    1.56856700
 C                  0.23657300   -1.57890200   -1.52989700
 C                  1.32682500   -2.18777700   -0.64350400
 C                 -0.57693600   -3.38551300   -0.28243300
 C                 -0.94966000   -2.37446700   -1.36660300
 H                  0.52303900   -1.15838200   -2.50226300
 H                 -1.48245600   -2.74952800   -2.24246300
 C                  0.87412800   -3.67232200   -0.74446300
 H                  1.41893700   -4.34778000   -0.06450400
 H                  0.93315100   -4.07162900   -1.76944000
 C                  1.00685800   -1.92671100    0.84142000
 H                  1.80931700   -2.34848100    1.46201000
 H                  0.96024500   -0.85537600    1.06260100
 C                 -0.31484500   -2.68780200    1.06602200
 H                 -0.22308300   -3.44003900    1.86432400
 H                 -1.13533100   -2.01782000    1.34705600
 H                 -1.25680200   -4.24612800   -0.22682400
 C                  2.71758000   -1.77297200   -1.09884700
 H                  2.91085400   -2.20686400   -2.09670100
 H                  2.69065200   -0.68027100   -1.24508400
 C                  3.86525000   -2.10270800   -0.15692300
 H                  3.71266100   -1.57057700    0.79693900
 H                  3.86959300   -3.18200400    0.08168800
 C                  5.22147700   -1.70497100   -0.72142400
 H                  5.19523600   -0.63525000   -1.00229300
 H                  5.41118000   -2.25122800   -1.66361100
 C                  6.37332400   -1.93642100    0.24469700
 H                  6.16929900   -1.39188800    1.18417600
 H                  6.40772800   -3.00608600    0.52153200
 C                  7.72880000   -1.51240200   -0.30044400
 H                  7.69160100   -0.44268900   -0.57743200
 H                  7.93319100   -2.05539000   -1.24170100
 C                  8.87914800   -1.73877900    0.67081500
 H                  8.66779200   -1.19953000    1.61117500
 H                  8.91614000   -2.80844700    0.94399500
 C                 10.22898900   -1.30346500    0.12375600
 H                 10.23195500   -0.22938400   -0.12285500
 H                 11.03890300   -1.47992000    0.84789100
 H                 10.48231900   -1.85127500   -0.79841700
 C                  2.04646900    2.83639600   -0.56560400
 C                  0.80002400    2.04237800   -1.01885600
 O                  0.12940100    2.41571200   -1.97493400
 N                  2.83400700    2.11227000    0.40906200
 C                  2.35424400    1.72140700    1.62411400
 O                  2.80210900    0.78295800    2.25195400
 O                  1.37954400    2.54080900    2.04014300
 C                  0.63929300    2.28155000    3.25338300
 C                 -0.41166600    3.38250400    3.25600600
 H                 -1.03337200    3.31602900    4.16067200
 H                  0.06952600    4.37107900    3.23333900
 H                 -1.06519400    3.29858400    2.37516700
 C                 -0.02649100    0.91015400    3.19595300
 H                  0.72310100    0.11057500    3.23124900
 H                 -0.71022300    0.79684800    4.05065900
 H                 -0.60547500    0.80385100    2.26653900
 C                  1.56090000    2.41090100    4.46005500
 H                  2.04298900    3.40005700    4.46417800
 H                  0.98062700    2.30617400    5.38915900
 H                  2.33797500    1.63687700    4.43265900
 H                  3.47429300    1.42227200    0.03510700
 H                  1.65661600    3.74122800   -0.07306600
 C                  2.94929000    3.27737700   -1.73233800
 H                  3.86433200    3.66071900   -1.24668500
 C                  3.34461500    2.10750000   -2.62939800
 H                  2.45939200    1.69068400   -3.13433100
 H                  4.05471500    2.43326100   -3.40437100
 H                  3.83269800    1.29139800   -2.07179600
 C                  2.33583800    4.41413700   -2.54035000
 H                  2.11021100    5.27847800   -1.89605700
 H                  3.03259400    4.75147500   -3.32369000
 H                  1.39752000    4.08737500   -3.00810000
 O                  0.55573400    1.01774600   -0.28651500
