78
C25H46BIrN2OP2 --> PBPIrH2CO_opt_freq_tzvp  (2)  @   B3LYP/GD3BJ/def2tzvp
Ir       7.4682758922       8.8038038006       3.2203226224
H       6.9811416233       9.3917895452       4.6995396485
H       8.1081249888       8.1182057133       1.8494730505
P       6.4962029834       6.7365205651       3.7624186816
P       9.2130069374       10.3748796683       3.2108545777
O       5.2098447864       10.2573338566       1.6839072276
N       8.7174355346       6.7373910779       5.2378490101
N       10.0775772897       8.5589001337       4.9617135622
B       8.8762878507       7.9429602993       4.4771766825
C       7.4621454207       6.0378226252       5.2205803354
H       6.8974499904       6.2256529053       6.1379404998
H       7.5736974961       4.9552841855       5.1212986337
C       9.7224283884       6.6768816689       6.2001710889
C       9.9692147645       5.7613794499       7.2070917581
H       9.3239765345       4.903346535       7.3465422282
C       11.0663778502       5.9753332574       8.0481888733
H       11.2712617699       5.2694413493       8.8423389964
C       11.8918317309       7.0807854768       7.8806055236
H       12.7328904051       7.2268620832       8.5455996253
C       11.6504468086       8.0128941706       6.8657685104
H       12.2911575481       8.8770104642       6.7441457521
C       10.5685180288       7.8099696178       6.0283983629
C       10.3664799882       9.9273207782       4.6309438453
H       11.407962638       10.0901494028       4.3428623289
H       10.15413622       10.5870122713       5.476773178
C       6.7273799923       5.4082588825       2.4281292347
C       6.0415130711       4.0748437392       2.7455912048
H       4.9571439314       4.1460815906       2.6882484854
H       6.3135584191       3.6848727546       3.7268332704
H       6.35649308       3.3364763177       2.0039866369
C       6.2158810693       5.9286741068       1.07775522
H       6.4343932353       5.1828062442       0.3091088261
H       6.7116858742       6.8579314171       0.8067035214
H       5.1410836393       6.0984653016       1.0771286355
C       8.2398728218       5.1545673317       2.3035239882
H       8.6646348681       4.7171234095       3.206350842
H       8.777339464       6.072677786       2.0809356584
H       8.4040708163       4.4510941023       1.4837454781
C       4.7180185245       6.7370725157       4.4152755315
C       4.5829511919       7.9353561891       5.3683790581
H       4.7333555069       8.878789772       4.8520206135
H       5.3013112808       7.8949411747       6.1876964569
H       3.5786615077       7.921974101       5.7995210203
C       4.3405559295       5.4712026199       5.2007553556
H       3.3225899268       5.5915620295       5.580217036
H       4.9868301652       5.3151976545       6.0640095842
H       4.3579935879       4.5710758195       4.5954323518
C       3.7386774732       6.9330068207       3.2521681467
H       3.6700522205       6.0488467629       2.6206189887
H       4.0149094293       7.7830302816       2.628948
H       2.741653816       7.1275875128       3.6550206466
C       10.3449932165       10.2529906122       1.69369011
C       11.0122927683       8.8673427557       1.7407377273
H       11.6079184635       8.7416327951       0.8333792988
H       10.2712215117       8.0731222867       1.7777491616
H       11.6800179543       8.7553379314       2.5942449896
C       9.5092239507       10.3390607238       0.4091455039
H       9.0321673829       11.3093941376       0.2871251093
H       8.7384085717       9.5719478943       0.3952741217
H       10.1682228667       10.1830953364       -0.4489213723
C       11.4483470019       11.3158655496       1.6478684932
H       12.0374873514       11.3505769444       2.5647277195
H       11.0534592374       12.3105239663       1.4505381542
H       12.13253165       11.0719740273       0.8312999543
C       8.7824169474       12.180128922       3.590102814
C       7.7471865792       12.1726324826       4.7262257963
H       7.5259047175       13.2078230543       4.9983933041
H       8.1144576675       11.6618300826       5.6168147494
H       6.8260367017       11.6810668582       4.4276293212
C       8.142032199       12.8302638215       2.3582139611
H       7.7223384513       13.7979711208       2.6438845349
H       7.3308701853       12.2240849854       1.9559563235
H       8.8666064679       13.0085547401       1.565429263
C       9.9799408439       13.0234568316       4.0555246154
H       10.7487182918       13.129671604       3.2974671074
H       10.4414845214       12.6199061761       4.9562683124
H       9.6208561542       14.0261705844       4.3011980985
C       6.0552750333       9.7095686361       2.2352694323
76
C24H46BIrN2P2 --> PBPIrH2_opt_freq_tzvp   @   B3LYP/GD3BJ/def2tzvp
Ir       7.4794448492       8.8371374586       3.3459369461
H       7.3250458739       9.2460706207       4.9827917065
H       7.4270960422       8.5902889777       1.7078438656
P       6.4418867264       6.8170886833       3.8446521564
P       9.2113960621       10.3677045592       3.2120169525
N       8.2979734241       7.1322561815       5.7685895943
N       9.7931619121       8.8437030958       5.366708435
B       8.479751365       8.3518371511       5.0224637894
C       7.1569389113       6.2904007789       5.5197512864
H       6.3942688705       6.4002481876       6.2941797609
H       7.4374814779       5.2370102453       5.4906790585
C       9.4831023312       6.8368745678       6.4258968846
C       9.8525999521       5.7481964587       7.1954537629
H       9.1507275806       4.9490668931       7.3971555722
C       11.1557842853       5.6998020352       7.704763303
H       11.4576042396       4.8531613642       8.3073950651
C       12.0624350831       6.7194861976       7.447598248
H       13.0651433946       6.6602977009       7.8500474757
C       11.6976139293       7.8284362894       6.6742613453
H       12.4074577703       8.6213762139       6.475842513
C       10.4120826006       7.8895890894       6.1690497265
C       10.440250394       9.8422188942       4.5529584811
H       11.3177257705       9.4174193764       4.0611616596
H       10.7822339657       10.7061747887       5.1286467226
C       7.0045609564       5.4012658472       2.7209204744
C       6.4476067464       4.0277469651       3.1081181678
H       5.3885082414       3.9397737207       2.8718234596
H       6.5844438504       3.7948033399       4.16445428
H       6.97193747       3.2584085064       2.5351230969
C       6.6418824991       5.6940780716       1.2596632978
H       7.1130337037       4.9407766785       0.6225456745
H       6.9973605015       6.6767075683       0.9569328571
H       5.5688658877       5.6483479913       1.083687518
C       8.5404032771       5.3765839616       2.8343419869
H       8.8845864912       5.1068816419       3.8325291708
H       8.965770444       6.346894767       2.5825388985
H       8.9313813992       4.6323712075       2.1360791982
C       4.5804892712       6.7897651112       4.1571136007
C       4.3029133916       8.0430452442       5.0057019771
H       4.6170450831       8.9478483975       4.4860960097
H       4.8226213722       8.0149926195       5.9643606215
H       3.2305707228       8.106178764       5.2085929795
C       4.0541883424       5.5610756517       4.9079718718
H       2.9892469684       5.7008433004       5.1143491035
H       4.5518300257       5.4180859402       5.8670812035
H       4.1573876972       4.6449950409       4.3330985133
C       3.8434038461       6.9372932628       2.8209648316
H       3.8738552401       6.0181290531       2.237632982
H       4.2664982289       7.7420947044       2.2180435019
H       2.7927404445       7.1718368398       3.0110091945
C       10.2864931822       10.2973590522       1.6588557129
C       10.5234733333       8.802808411       1.3799400947
H       11.1456078754       8.7068953455       0.4862417065
H       9.5829738516       8.2835435291       1.2127782851
H       11.0436869419       8.3058220668       2.2001215969
C       9.514054774       10.8949032232       0.4778327711
H       9.4318850645       11.9789310852       0.5524564658
H       8.512733656       10.4695304573       0.4072725661
H       10.0447561903       10.6693469742       -0.4507940136
C       11.6525292339       10.9856711449       1.7857159699
H       12.235158551       10.6045970734       2.6243820988
H       11.5736305824       12.0633996744       1.8897970297
H       12.2289385177       10.7857110038       0.878581297
C       8.7550454326       12.1458666373       3.6721095824
C       8.3028222949       12.1208903827       5.1421282558
H       7.956808095       13.1203634531       5.4171047823
H       9.1085520516       11.8510199039       5.8243631576
H       7.4819722514       11.4228022427       5.2933862198
C       7.5473683427       12.5581541824       2.8174627548
H       7.1877156658       13.5363483087       3.1481878424
H       6.7353980752       11.8379723846       2.9244737061
H       7.7933154955       12.6338694879       1.7600568255
C       9.8769083286       13.1752679034       3.5192171602
H       10.1224559934       13.3574528263       2.4746300984
H       10.7874426745       12.8782204981       4.0413667892
H       9.5499346304       14.1272827421       3.9465124622
76
C24H46BIrN2P2 --> PBPIrCO_opt_freq_tzvp  (3)  @   B3LYP/GD3BJ/def2tzvp
Ir       7.4680905816       8.8038812858       3.2129434638
P       6.5183973105       6.7609394014       3.7740574291
P       9.1991100534       10.3510130508       3.2311941219
O       5.3236997801       10.140324922       1.4615105986
N       8.6552593195       6.8068496097       5.3569706638
N       10.0110260214       8.6225203046       5.0824163249
B       8.8050707524       8.0146155014       4.5955287544
C       7.4551718954       6.0240114122       5.2437474768
H       6.8416440007       6.1093482576       6.1434112465
H       7.6534377784       4.9608116986       5.0862288864
C       9.6883851084       6.7122461312       6.2786412461
C       9.969942907       5.7652104614       7.249061842
H       9.3265128937       4.9055958064       7.3868133048
C       11.1005319209       5.94807106       8.0492946923
H       11.3340235653       5.2172555271       8.8124087337
C       11.9271361072       7.0550769611       7.8819005249
H       12.7954922553       7.174485246       8.5164491738
C       11.6527236073       8.0188261911       6.9082849032
H       12.2952527144       8.8813946916       6.7856188572
C       10.5362806144       7.8477661027       6.106935451
C       10.3812604096       9.9426859053       4.6511913598
H       11.4217796975       10.0074476899       4.3231050321
H       10.2485491437       10.6719304492       5.4534902257
C       6.7726344817       5.4664621006       2.4191322689
C       6.0994528102       4.1188683489       2.6896440519
H       5.0146406465       4.1865562902       2.626917928
H       6.3633112204       3.708211742       3.6649324815
H       6.4245139772       3.3994882952       1.9331260812
C       6.2746949593       6.0348966471       1.0827072986
H       6.494255181       5.3180199251       0.2868547743
H       6.7769216952       6.9735384587       0.8531594714
H       5.2020116969       6.2170924482       1.0795156312
C       8.2921550515       5.2572182371       2.3013697501
H       8.7262757342       4.8102642487       3.1951407819
H       8.801535647       6.2012679124       2.1153027358
H       8.4898433904       4.5850040975       1.4626420109
C       4.7402858025       6.7821036115       4.4114723818
C       4.6837634675       7.9703483839       5.3876106982
H       4.9490597842       8.9017677885       4.8894013593
H       5.3642596822       7.8407553127       6.2305758773
H       3.6697246141       8.0566520687       5.7869550877
C       4.3024131659       5.513879005       5.1563359011
H       3.2940636334       5.669457383       5.5495225646
H       4.9458203882       5.2870544798       6.0057438424
H       4.2696989585       4.6394458588       4.5125062334
C       3.7721947335       7.0505537137       3.2543006215
H       3.6784919469       6.1880389361       2.5952994252
H       4.0776917214       7.9098466077       2.6592522018
H       2.7797034724       7.2618128376       3.6605960703
C       10.3035554656       10.1951573059       1.7040899288
C       10.9318243238       8.792325614       1.7668203337
H       11.5053809403       8.6234809592       0.8519754775
H       10.163142437       8.0247619734       1.839577927
H       11.6096889429       8.6718022101       2.6112306066
C       9.4288623698       10.2590206189       0.4439604639
H       8.9404303127       11.2236559488       0.3224405394
H       8.6569695222       9.4913341167       0.4724422174
H       10.0571887944       10.0895617856       -0.4346690499
C       11.4174009129       11.240793317       1.6126995119
H       12.0224784099       11.2871349747       2.518889917
H       11.0250922547       12.2358921696       1.4097093267
H       12.0847813559       10.9798295938       0.786870755
C       8.7466758958       12.147565518       3.6001641382
C       7.7466846292       12.0722900834       4.7673476976
H       7.423638963       13.0839915603       5.0267716894
H       8.1899304836       11.624964076       5.6583540334
H       6.8734786861       11.4789941411       4.4996763266
C       8.0426505542       12.7696652792       2.3895227044
H       7.6088622634       13.7291586852       2.6826872444
H       7.2356020865       12.1389992637       2.0197547623
H       8.7359289998       12.9611056676       1.5711646998
C       9.9225672917       13.0405537034       4.0182548103
H       10.6472292077       13.1804364639       3.2210618068
H       10.4476965144       12.6553210593       4.8916107922
H       9.5348490857       14.027304551       4.2857739791
C       6.1432129963       9.6231869543       2.0888955171
78
C24H48BIrN2P2 --> PBPIrH4_iso2_2_b3lyp_opt_freq_tzvp  (int1_2)  @   B3LYP/GD3BJ/def2tzvp
Ir       -1.1627948083       0.4663041267       0.0157216695
H       -1.1629178934       1.320130416       1.4890523979
H       -1.1628663241       1.5250872908       -1.2500549283
P       1.1377114164       0.8753359357       0.0159392559
P       -3.4633835279       0.8748789712       0.0158068239
N       0.0004492272       3.2943235822       0.6143105217
N       -2.3266379831       3.2940907499       0.6142524131
B       -1.163010206       2.449508576       0.6387628026
C       1.2731415958       2.7595861959       0.1830332493
H       2.0922435149       3.0241453177       0.8552337009
H       1.5226485915       3.1558951067       -0.8043234662
C       -0.45124928       4.5979477829       0.3965873514
C       0.2503113068       5.7680831055       0.1726346688
H       1.3327747433       5.7706954438       0.1640472781
C       -0.4691756156       6.9472882483       -0.0528702298
H       0.0673076179       7.8698322017       -0.2317157875
C       -1.8577098396       6.9471495864       -0.0529043112
H       -2.3943686028       7.8695863422       -0.2317763405
C       -2.5769723169       5.7678006947       0.1725652338
H       -3.659435897       5.7701966534       0.1639241779
C       -1.8751889849       4.5978055606       0.3965526661
C       -3.5992013897       2.7591001494       0.1829073886
H       -3.8487368888       3.1553639114       -0.8044606002
H       -4.4183911761       3.0234917304       0.8550664683
C       2.0926574058       0.536512999       -1.5799761992
C       3.4315422398       1.2811578651       -1.6860844091
H       4.1526306509       0.968211687       -0.9381011316
H       3.3103434206       2.3618934558       -1.6123625305
H       3.8658345396       1.0739328867       -2.66750025
C       2.3237590022       -0.9735577087       -1.7141290306
H       2.6722769404       -1.1929743381       -2.7264169734
H       1.4027195397       -1.5320045218       -1.5450132452
H       3.083102941       -1.3330404656       -1.0214436174
C       1.2047139188       0.9930910391       -2.7491360791
H       0.949976906       2.0515918015       -2.6880804868
H       0.2761621794       0.430761047       -2.7847923436
H       1.7542821502       0.8335582001       -3.6803939726
C       2.0749748555       0.2387908768       1.5352358588
C       1.4154252739       0.8955241011       2.7610997576
H       0.3719960744       0.6026057954       2.8500385389
H       1.4662657551       1.9839278429       2.7373469236
H       1.9396657349       0.5568839221       3.6577492272
C       3.5702321884       0.5731138014       1.5449801112
H       3.9813649166       0.3202682557       2.5256660899
H       3.7685377211       1.6315312933       1.372110443
H       4.1205241778       -0.0067957       0.8067925134
C       1.8895664499       -1.2793555821       1.6628263989
H       2.4195911595       -1.8279205518       0.8871962195
H       0.835559704       -1.5473466047       1.6147924341
H       2.2883610847       -1.6028790175       2.6279760427
C       -4.4181538531       0.5358795094       -1.5801711658
C       -3.5302113801       0.9926189605       -2.7492694032
H       -4.0796772308       0.8329674811       -3.6805672644
H       -2.6015471104       0.4304698213       -2.7848485692
H       -3.2756850861       2.0511700039       -2.6882080667
C       -4.6489652276       -0.9742354077       -1.714330229
H       -5.4082778605       -1.3338573692       -1.0216824688
H       -3.7278301165       -1.5325087411       -1.5451626322
H       -4.9973882996       -1.1937223474       -2.7266356125
C       -5.7571688311       1.2802766076       -1.6863650483
H       -5.6361748271       2.3610344263       -1.6126270426
H       -6.4782477197       0.9671908985       -0.9384302444
H       -6.1913583943       1.0729770195       -2.667810594
C       -4.4006396775       0.2381269134       1.5350230728
C       -3.7412949222       0.8949252929       2.7609626085
H       -4.2655747069       0.5561937985       3.6575546568
H       -3.7922844124       1.9833224607       2.7372278671
H       -2.6978349943       0.6021484853       2.8499963988
C       -4.2149937835       -1.2799938305       1.6625670142
H       -4.613814851       -1.6036231816       2.6276701798
H       -3.1609396775       -1.5478116747       1.61460765
H       -4.7448668787       -1.8286111015       0.8868694322
C       -5.8959531446       0.5721997164       1.54466883
H       -6.446093531       -0.0077755118       0.8064197589
H       -6.0944228288       1.6305899158       1.3718212849
H       -6.3071164678       0.3192513149       2.5253155891
H       -1.1626497115       -0.6309812641       -1.190965375
H       -1.1626868453       -0.8876597561       0.9897176795
78
C24H48BIrN2P2 --> PBPIrH4_TS4_Cs_b3lyp_opt_freq_tzvp  (TS1)  @   B3LYP/GD3BJ/def2tzvp
Ir       -0.4018941163       -0.9658892362       -0.0029277506
H       -0.4003526394       -1.7537841437       -1.4369239543
H       -0.3976691458       -1.7336839828       1.4483390229
P       1.909793528       -1.3954427949       0.0205978521
P       -2.7046410211       -1.4216116844       -0.0559407746
N       0.7605987927       -3.8393612942       0.2195276776
N       -1.5330082671       -3.8600039528       0.0599968813
B       -0.3931542644       -3.005465202       0.1448040218
C       2.0726837446       -3.2640066812       0.3582187639
H       2.7931852146       -3.7051901463       -0.3335253396
H       2.4663042948       -3.4041535306       1.3678164112
C       0.3439105521       -5.1669150932       0.1498139813
C       1.0557860973       -6.3514253202       0.1686603097
H       2.1336608499       -6.3474735537       0.2695765305
C       0.3527883823       -7.5560654946       0.047127147
H       0.8981396129       -8.4906250327       0.0571953784
C       -1.0291402844       -7.5674948681       -0.0879384346
H       -1.5506507897       -8.5106635862       -0.1844321576
C       -1.7622524721       -6.374654702       -0.0993321553
H       -2.8398534136       -6.3885277666       -0.2023947379
C       -1.0807991145       -5.1790918254       0.0255254581
C       -2.8272113027       -3.3104396064       -0.2535009133
H       -3.6189827433       -3.7054333804       0.3870262802
H       -3.1059570116       -3.5289847736       -1.2877148257
C       2.9196471591       -0.6439019433       1.4320192761
C       4.2957781919       -1.2859182639       1.6606088648
H       4.9913303134       -1.1001956349       0.8490015005
H       4.2319717313       -2.3629997147       1.8154694131
H       4.7301934488       -0.8572860174       2.5674243827
C       3.0798348298       0.8602235495       1.1814198047
H       3.4684965423       1.3355465619       2.0855827007
H       2.1231014121       1.323100314       0.9385847477
H       3.7831250745       1.0653725192       0.3752178351
C       2.0910042098       -0.8360687647       2.7139579285
H       1.8956670546       -1.8883384036       2.9264898155
H       1.1355747422       -0.3235229332       2.6485220297
H       2.6568314838       -0.4272203665       3.5547396449
C       2.7787177521       -1.1904263742       -1.6525835192
C       2.145486985       -2.1948411408       -2.6312035234
H       1.0757323263       -2.0323572907       -2.734484076
H       2.305898811       -3.2311240742       -2.3348819299
H       2.6088647383       -2.0564399417       -3.6108740234
C       4.2882545188       -1.4500113652       -1.6062014049
H       4.6710349903       -1.4795298964       -2.6294416331
H       4.5384162607       -2.4022019201       -1.1368923058
H       4.8207312267       -0.6567645167       -1.0858934835
C       2.5211150669       0.2227286807       -2.1922107482
H       2.9923613019       0.9904704794       -1.5815685599
H       1.4551197821       0.4345243944       -2.2379878603
H       2.9379960927       0.2966968624       -3.2001023199
C       -3.6260592342       -1.1033489972       1.570810711
C       -2.9999744956       -2.0188928335       2.6372987406
H       -3.5026743719       -1.8301191623       3.5887567075
H       -1.9407873013       -1.8123185855       2.7677892428
H       -3.1160336318       -3.0773372177       2.4060990702
C       -3.4051017074       0.3505877397       2.0088880539
H       -3.881879893       1.0621241295       1.3376721171
H       -2.3439201125       0.586345098       2.0544184794
H       -3.838925319       0.4889569301       3.0027662507
C       -5.1291904501       -1.3938998567       1.5078605161
H       -5.3504674259       -2.3877116041       1.1170769324
H       -5.6608447679       -0.6588602113       0.9071734082
H       -5.5393566628       -1.3421957553       2.5195962343
C       -3.6879701401       -0.7961929208       -1.5452338273
C       -2.8161099455       -1.0287972678       -2.7907929359
H       -3.3765661161       -0.6987458995       -3.6690849187
H       -2.5675691803       -2.081620171       -2.9313066487
H       -1.8863131973       -0.470395444       -2.7341442876
C       -3.9159643833       0.7125027168       -1.3933346162
H       -4.291790765       1.1148035075       -2.3374268687
H       -2.9869859114       1.2290441321       -1.1505392951
H       -4.6535944107       0.9381364801       -0.624423629
C       -5.0290120415       -1.5097942177       -1.7715277408
H       -5.7498082312       -1.3223398644       -0.9827582781
H       -4.9112761533       -2.5882351471       -1.8771845767
H       -5.4625950779       -1.1419042812       -2.7049977204
H       -0.409824715       0.327186171       1.0408134979
H       -0.4078928275       0.2976449654       -1.073804848
78
C24H48BIrN2P2 --> PBPIrH4_iso2xray_b3lyp_opt_freq_tzvp  (int1)  @   B3LYP/GD3BJ/def2tzvp
Ir       4.172123843       7.7627180716       2.5992543585
P       4.3068822358       6.8248762656       0.4631687909
P       4.737515861       9.0342731744       4.4761216573
N       7.0060702337       9.0120636977       2.9412198037
C       3.1159152954       7.4666562434       -0.8571671925
C       1.7335553203       6.8426632969       -0.6303394548
H       1.427781585       6.9253099937       0.4129462381
H       1.7070691817       5.7935381145       -0.9206644586
H       0.9983206131       7.3714316899       -1.2420347468
C       2.9951830164       8.9870617677       -0.6632079982
H       2.3338051693       9.3807771713       -1.4392789913
H       3.9560798022       9.49458974       -0.753339323
H       2.582366348       9.2307494037       0.3114186555
C       4.4466478213       4.9354890167       0.4137842293
C       5.6940182801       4.5689005296       1.2376425857
H       5.8107808857       3.4828003144       1.2220809095
H       5.5865714895       4.8813920317       2.2736202641
H       6.608774107       5.0073847843       0.8392365602
C       3.22945205       4.3053849668       1.1043188243
H       2.3157700366       4.4289887658       0.5269408139
H       3.0746207607       4.7392693339       2.0906376513
H       3.4057867389       3.2325167834       1.2186910681
C       4.5974462352       4.3464535398       -0.992612458
H       4.8410729387       3.2844845226       -0.9055152622
H       5.3969237742       4.8177401852       -1.5654966551
H       3.6741055221       4.418349583       -1.5638511341
C       5.9919874904       7.3999284525       -0.1896851162
H       6.4834736677       6.592979006       -0.7374513086
H       5.8058147953       8.2085263321       -0.9008084382
N       6.788253035       7.8945705613       0.9116734083
B       6.186475321       8.0893152127       2.2031233833
C       7.9691528032       9.4966760109       2.0532745619
C       7.8358918091       8.8128916535       0.8113770727
C       8.6580516647       9.1276543196       -0.2547019258
H       8.554493422       8.6155513242       -1.2027715439
C       9.6203201947       10.1297827578       -0.0849233041
H       10.2689044435       10.3877028526       -0.9117822006
C       9.7502701753       10.7965740052       1.1260826954
H       10.4992901526       11.5698483064       1.2351778542
C       8.922665249       10.4853557209       2.211091933
H       9.0217357828       11.0128908142       3.1511467318
C       6.448014905       9.7395743051       4.0596875609
H       6.3084529959       10.7876439879       3.7835089035
H       7.0928305809       9.7194305069       4.9409182921
C       5.052843405       8.0450082794       6.0616236875
C       5.4837248834       8.8920685681       7.2634952126
H       4.6633899768       9.4922751061       7.6519035687
H       6.3203218593       9.5540050911       7.0367818745
H       5.8044014109       8.2249845697       8.0677811719
C       6.1766992067       7.0451789492       5.7354910312
H       6.3916310536       6.462518665       6.6342675132
H       7.1010824869       7.5328002182       5.4264255025
H       5.8737579652       6.3554569198       4.9512986927
C       3.8009247272       7.2365272388       6.4283712447
H       4.052071114       6.5467558546       7.2385357874
H       3.4485791043       6.6581287126       5.5761029612
H       2.9864793499       7.8688682954       6.7751761444
C       3.7253837898       10.5931447207       4.8213632976
C       3.4385822723       11.2609198496       3.4665030066
H       2.880047102       12.182511473       3.6493188374
H       2.8520909083       10.6130558413       2.8215393716
H       4.3518280076       11.5236279948       2.9317080333
C       4.4341812777       11.6226168665       5.7136315944
H       3.7985466825       12.5083629882       5.7921115023
H       5.3855005503       11.9486245778       5.2931093977
H       4.6139644574       11.2604362249       6.720548742
C       2.3862157398       10.1912810294       5.4513454143
H       2.5018346984       9.871233189       6.4856842465
H       1.9078890307       9.3896809524       4.8879481537
H       1.7163801166       11.0547880842       5.4476165233
C       3.5740763993       7.2104284879       -2.3003587396
H       3.6193902244       6.1557269398       -2.5512302378
H       4.5478465491       7.6532850773       -2.5095966421
H       2.8568675374       7.6787197467       -2.9793704276
H       5.6516320867       6.9675163922       2.8781749967
H       2.6191982988       8.2508368905       2.4971491052
H       4.4343742906       9.1778143939       1.7919772991
H       3.5081958042       6.4535826948       3.3912368376
78
C24H48BIrN2P2 --> PBPIrH4_TS2_b3lyp_opt_freq_tzvp.out  (TS4)  @   B3LYP/GD3BJ/def2tzvp
Ir       -0.8227501708       1.2560614219       0.0147498646
H       -0.8227663683       1.9173707526       -1.5003445591
H       -0.822739618       1.1589162048       1.6590888407
P       -3.113308683       1.7372865978       0.1081789488
P       1.4677984543       1.7373388133       0.1081526603
N       -1.9712664117       4.164800865       0.2392546359
N       0.3257023509       4.1648270436       0.2392414103
B       -0.8227721019       3.3113145769       0.2732001673
C       -3.2664605053       3.6140552986       -0.0668113703
H       -3.5516954978       3.8459422619       -1.0966330536
H       -4.0578434724       3.9940142438       0.5836216424
C       -1.5356963473       5.480714077       0.0905537265
C       -2.237980662       6.6627604717       -0.0593037653
H       -3.3205236563       6.6662496911       -0.0678136125
C       -1.5177266112       7.8523278245       -0.2103690566
H       -2.0533293786       8.7847430907       -0.3316590371
C       -0.1279266814       7.8523436638       -0.2103770654
H       0.4076534352       8.7847711379       -0.3316732189
C       0.5923562244       6.6627927281       -0.0593200759
H       1.6748990411       6.6663066227       -0.0678423985
C       -0.1098994206       5.4807303267       0.0905455131
C       1.6209054669       3.6141109922       -0.0668395259
H       2.4122872851       3.9940880184       0.5835843228
H       1.9061232725       3.8460043954       -1.0966645205
C       -3.9127616977       1.414483708       1.7994462431
C       -5.4257994296       1.6533695961       1.8400760769
H       -5.9752613979       0.9033731666       1.2746133217
H       -5.704681171       2.6409188967       1.4713321338
H       -5.7621695732       1.5866479957       2.8779137775
C       -3.6175031839       -0.0263466694       2.2382612861
H       -4.0162633041       -0.1774136248       3.2449041624
H       -2.5469435945       -0.2156353786       2.2575060059
H       -4.0819504281       -0.7619840839       1.5841239777
C       -3.2519727252       2.3690557466       2.8093444931
H       -3.4839868627       3.4140786255       2.6073218408
H       -2.1712204579       2.2544554352       2.8197851359
H       -3.6320004144       2.1316051668       3.8059371994
C       -4.221137341       1.1114650168       -1.2944130264
C       -3.4435359833       1.3113187881       -2.6056964956
H       -2.5237349476       0.7342361853       -2.6176498446
H       -3.1782359512       2.3557891284       -2.7736270094
H       -4.0773101031       0.9890937444       -3.4359139414
C       -5.5608653817       1.8508578608       -1.430497694
H       -6.0796059925       1.4686109602       -2.3136035105
H       -5.4256900627       2.9222235476       -1.5783985683
H       -6.2175922089       1.7055958627       -0.5794917134
C       -4.4694138579       -0.3898764802       -1.1070507425
H       -5.1449476391       -0.5933579462       -0.2773450056
H       -3.5363701876       -0.927603187       -0.9349437471
H       -4.9289565084       -0.7941832776       -2.0125188315
C       2.2672782005       1.4145542409       1.7994108175
C       1.6064790569       2.369111291       2.8093165777
H       1.9865235925       2.13166945       3.805904942
H       0.5257295219       2.2544863442       2.819769627
H       1.8384670521       3.4141394433       2.6072911813
C       1.972057544       -0.026282837       2.2382293366
H       2.4365140613       -0.7619097128       1.5840867606
H       0.9015024894       -0.2155959449       2.2574863332
H       2.3708326375       -0.1773406331       3.2448676558
C       3.7803109551       1.653474596       1.8400232982
H       4.0591659651       2.6410302684       1.471276199
H       4.3297835195       0.9034907065       1.2745542054
H       4.1166945271       1.5867606171       2.8778571367
C       2.5756253219       1.111542393       -1.294451952
C       1.7980043301       1.3113781505       -2.6057265225
H       2.4317763212       0.989167554       -3.4359512011
H       1.5326783995       2.3558423826       -2.7736541139
H       0.8782163996       0.7342744385       -2.6176692563
C       2.8239383939       -0.3897933847       -1.107092267
H       3.283479809       -0.7940898273       -2.0125656062
H       1.8909090379       -0.9275414358       -0.9349743515
H       3.4994864553       -0.5932592169       -0.2773943212
C       3.9153348601       1.8509659042       -1.4305521372
H       4.5720747139       1.7057192834       -0.5795535855
H       3.7801332885       2.9223284364       -1.5784518692
H       4.4340741718       1.468730576       -2.3136637267
H       -0.8227297485       -0.3820144254       0.317654133
H       -0.8227401147       -0.1041764619       -0.9339071507
78
C24H48BIrN2P2 --> PBPIrH4_iso1_b3lyp_opt_freq_tzvp.out  (int3)  @   B3LYP/GD3BJ/def2tzvp
Ir       -0.6585270375       -0.7307759014       0.083999676
H       -0.6585283149       -0.2808438422       -1.5189602063
H       -0.6585095827       -1.0596753318       1.7162513424
P       -2.9495894402       -0.2721817874       0.1881610553
P       1.6325944762       -0.2724724193       0.1880638879
N       -1.8054558818       2.1397929779       0.2546276738
N       0.4887662771       2.1396483092       0.2545692701
B       -0.6583983362       1.2767679946       0.2858223858
C       -3.1058259777       1.5949946402       -0.0274442458
H       -3.4023886306       1.8059542999       -1.0587358151
H       -3.887699184       1.9915327835       0.6247091964
C       -1.3710990412       3.4545767564       0.1100935703
C       -2.0732978175       4.6372403934       -0.0335958656
H       -3.1558782339       4.6409280563       -0.0424324579
C       -1.3528174041       5.8283046922       -0.1775999365
H       -1.8885943385       6.7613528428       -0.2934097775
C       0.0365704231       5.8282168289       -0.1776381573
H       0.5724589493       6.761197282       -0.2934771815
C       0.756908233       4.6370614856       -0.0336737364
H       1.8394886436       4.6406124453       -0.0425690396
C       0.0545679641       3.4544865425       0.1100546268
C       1.7890513243       1.5946830717       -0.0275712156
H       2.5710107144       1.9911320634       0.6245326077
H       2.0855810802       1.805593981       -1.0588822223
C       -3.7279093585       -0.5546125507       1.8975695928
C       -5.2341628924       -0.2821840678       1.9649327893
H       -5.8120626014       -1.0332864933       1.4296806533
H       -5.5008897314       0.7021069165       1.5790186741
H       -5.5493691412       -0.317402604       3.0109822712
C       -3.4557188422       -1.9927581648       2.3595392182
H       -3.8305639303       -2.1128325239       3.3794906734
H       -2.3883875176       -2.2032185959       2.3585528117
H       -3.9555122317       -2.7314604628       1.7355393265
C       -3.0207883993       0.4024523072       2.8731586382
H       -3.2328158285       1.4487405493       2.6561744162
H       -1.9434553224       0.2588558299       2.8551170344
H       -3.3806585528       0.1929356137       3.8835156552
C       -4.0857629018       -0.9301589394       -1.1799435011
C       -3.3299345551       -0.7743234588       -2.5092793855
H       -2.4155807978       -1.3603593828       -2.5235299435
H       -3.0521685417       0.2612639628       -2.7072912248
H       -3.9819211487       -1.1093445378       -3.3203091058
C       -5.4206641807       -0.1814989844       -1.314274741
H       -5.962763918       -0.5891692764       -2.1717297225
H       -5.2770531287       0.8820455294       -1.5035157048
H       -6.059890694       -0.2883657313       -0.4444569652
C       -4.3510945061       -2.4222636631       -0.948699053
H       -5.0187943786       -2.594206733       -0.1059043291
H       -3.4250348003       -2.9710224022       -0.7721176856
H       -4.8261022091       -2.8457639546       -1.8372838333
C       2.4109122197       -0.5549626288       1.8974669588
C       1.7039659244       0.4022677313       2.8730178004
H       2.0638127772       0.1927392914       3.8833806605
H       0.6266077762       0.2588520805       2.8549945133
H       1.9161669862       1.4485094604       2.6559785053
C       2.1384707033       -1.9930343322       2.3595193954
H       2.6381480651       -2.7318601896       1.7355752022
H       1.0711035321       -2.2033141851       2.3585269471
H       2.51327732       -2.1131097147       3.3794848651
C       3.9172118717       -0.2827826645       1.9648122612
H       4.1841027606       0.7014417338       1.57884219
H       4.4949899028       -1.0340120969       1.4296100605
H       4.2324088706       -0.3179906779       3.0108649286
C       2.7686213512       -0.9306028432       -1.1800969502
C       2.0127369126       -0.774668591       -2.5093884364
H       2.664631909       -1.1097758756       -3.3204562206
H       1.7350948048       0.2609549435       -2.70738466
H       1.0983057479       -1.3605849034       -2.5235851484
C       3.0337710299       -2.4227461875       -0.9488874194
H       3.5086336896       -2.8463040502       -1.8375224692
H       2.1076533299       -2.9713798278       -0.7722216589
H       3.7015301757       -2.5947903913       -0.1061619407
C       4.1036084058       -0.1821107894       -1.3145228536
H       4.742886672       -0.2890547526       -0.4447545572
H       3.9601164409       0.881451127       -1.503756649
H       4.6455943626       -0.589850136       -2.1720170238
H       -0.6586897265       -2.5694296587       0.1281278385
H       -0.6586316793       -2.3848071477       -0.6910907739
78
C24H48BIrN2P2 --> PBPIrH4_TS1_Cs_b3lyp_opt_freq_tzvp.out  (TS5)  @   B3LYP/GD3BJ/def2tzvp
C       -0.4692830098       -5.5066245763       -0.6968273071
C       -0.1415109484       -5.5312324577       0.6528893222
C       -0.5673558592       -4.2962823717       -1.3931588569
C       0.097827052       -4.3462711241       1.3585862274
C       -0.3296495848       -3.1193504401       -0.707391704
C       0.0004216738       -3.1442495148       0.6821205041
N       -0.338859968       -1.7930361792       -1.1209907109
N       0.1652746399       -1.8314753869       1.1060380358
C       -0.6594910445       -1.2155904892       -2.3948154132
C       0.5509712967       -1.3056638785       2.3841763413
B       -0.0357752987       -0.947201282       -0.0040940797
Ir       0.0825883445       1.0597822921       0.0037529938
H       1.7453437504       0.9890784911       -0.0681573574
H       -1.5769843284       1.1844526302       0.0758743433
P       0.1806051247       0.5405988197       2.2872351756
P       -0.0747249781       0.5735288037       -2.2836603337
H       1.61820601       -1.4467329866       2.5767567233
H       -0.1693517708       -1.7274806171       -3.22620849
H       -1.7358205085       -1.2287326978       -2.5879987461
H       0.0036794732       -1.7628570656       3.2117804169
C       -1.4948274374       0.6711059245       3.1744449517
C       -1.3563981471       1.4857542525       -3.341977117
C       1.6048410247       0.5131085824       -3.1705960829
C       1.5601312767       1.287576508       3.3520392485
H       0.217220624       2.8633138798       -0.4010412625
H       0.1606925408       2.8634271346       0.4226508826
H       0.3546174055       -4.3707363861       2.4100494103
H       -0.824758569       -4.2822002877       -2.4446626378
H       -0.0694096055       -6.4793038478       1.1695759842
H       -0.6520844862       -6.4355937835       -1.2208529781
C       2.4143856583       -0.6263975804       -2.5264089769
H       3.4218683602       -0.6125082696       -2.9496186936
H       2.4920384401       -0.4966359062       -1.4497062968
H       1.9853037126       -1.6073315351       -2.7284844674
C       -2.4324030627       -0.3602916779       2.5217698636
H       -3.4314637225       -0.2313762738       2.9455379467
H       -2.4937704059       -0.2139158132       1.4461468523
H       -2.1216885346       -1.3864052919       2.7159980141
C       -2.6424589586       1.6047044561       -2.5089385435
H       -2.486424426       2.1946912057       -1.610607287
H       -3.4098602143       2.0816197237       -3.1244494956
H       -3.0209022928       0.6320367306       -2.1934136607
C       2.8516413786       1.2610249312       2.5193619408
H       2.7664490631       1.8722446247       1.6257272613
H       3.6694972352       1.6396220257       3.1382178449
H       3.1132778313       0.2531055414       2.196093196
C       2.3587345432       1.8280463774       -2.9295143467
H       2.4714738403       2.015716957       -1.863753361
H       3.3543816341       1.751041188       -3.3743672589
H       1.8600042945       2.6829846772       -3.3829973522
C       -2.0888247884       2.0673805416       2.9439637462
H       -2.1782337582       2.2753009517       1.8797494767
H       -3.0868256788       2.1044744825       3.3886606139
H       -1.4932697535       2.854211161       3.4038658753
C       -0.8553397618       2.8993985336       -3.6577447901
H       -1.6700084329       3.4792583263       -4.0987785903
H       -0.5289730661       3.4193885194       -2.7560446146
H       -0.0316560022       2.895030335       -4.3698398498
C       1.2285625512       2.7478125516       3.6790434643
H       2.1055385625       3.2244411465       4.1242080332
H       0.9659929082       3.3095701426       2.781572796
H       0.4097479306       2.834742481       4.3914613139
C       1.521766339       0.2478072803       -4.6771481418
H       1.1076292309       1.0933968172       -5.2231230472
H       2.5325369139       0.0812079087       -5.0581829251
H       0.9358313703       -0.6405735652       -4.9145312554
C       -1.4442048262       0.3861472252       4.6788455587
H       -0.9337979028       1.1729166026       5.2312028027
H       -2.4677260405       0.3365457202       5.059035019
H       -0.9668620195       -0.5667695043       4.9090294125
C       -1.7167595653       0.7608923205       -4.6486815797
H       -2.5104785643       1.3226161024       -5.1481562929
H       -0.8852851031       0.6870223374       -5.3412186962
H       -2.1009552808       -0.2426192304       -4.467552377
C       1.8321930039       0.5152216172       4.6528897641
H       2.6862059823       0.9758475365       5.1563617494
H       0.9974813671       0.5342017923       5.3452122675
H       2.0958547792       -0.5250502695       4.4637696
78
C24H48BIrN2P2 --> PBPIrH4_TS3_2_b3lyp_opt_freq_tzvp.out  (TS2)  @   B3LYP/GD3BJ/def2tzvp
Ir       -2.6978208671       0.3441498337       -0.0145799169
H       -2.6978057598       1.0644512195       1.4372180696
H       -2.6978459599       0.0796892591       -1.6610306089
P       -0.4100788145       0.8212398158       -0.0434100376
P       -4.9855777198       0.8211736889       -0.0433296741
N       -1.5478870599       3.2460830073       -0.3378042833
N       -3.8478498976       3.2460497655       -0.33776388
B       -2.6978571161       2.3880581431       -0.3965012801
C       -0.2649506769       2.7050707633       0.0347588707
H       -0.0155803145       2.9887417754       1.0607534696
H       0.5500422343       3.0540818886       -0.6039984808
C       -1.9860014331       4.5577354313       -0.1573431466
C       -1.2832686194       5.7346080964       0.0289971709
H       -0.2007380133       5.7375288978       0.0388394351
C       -2.0030067328       6.9192987365       0.2159702089
H       -1.4672865024       7.8475468312       0.3655643138
C       -3.3928169652       6.9192786469       0.2159946184
H       -3.9285587741       7.8475112536       0.3656075422
C       -4.1125273944       5.7345671996       0.0290468671
H       -5.1950577366       5.7374567034       0.0389271597
C       -3.4097671045       4.557714852       -0.1573181359
C       -5.1307575515       2.7050004404       0.0348443524
H       -5.9457829985       3.0539880176       -0.6038843549
H       -5.3801000585       2.9886642318       1.0608477195
C       0.4738495283       0.4161721047       -1.6747448435
C       1.9797661856       0.7025524219       -1.6581593244
H       2.521726447       -0.0021865051       -1.0309281117
H       2.2120855663       1.7140718882       -1.3247559485
H       2.3679151581       0.5968729075       -2.6745606452
C       0.2576015414       -1.0578307712       -2.044303704
H       0.7231308371       -1.249199257       -3.0147569934
H       -0.7982678352       -1.3027939372       -2.1216530628
H       0.7057211027       -1.736344957       -1.3219445278
C       -0.1653704984       1.2882684479       -2.7699885876
H       0.012035087       2.3510966865       -2.610940039
H       -1.2399775396       1.1364552893       -2.8347376459
H       0.2779852068       1.0168226424       -3.7311428289
C       0.6265856668       0.2768985794       1.4450167425
C       -0.2234924224       0.5427966518       2.6985948164
H       -1.1386578664       -0.0422709038       2.6864265267
H       -0.4982246695       1.5939567984       2.7970902186
H       0.3635946913       0.2675180535       3.5784578049
C       1.9563996358       1.0272579762       1.6112249433
H       2.42558253       0.6980438455       2.5420389434
H       1.8150149091       2.1051973241       1.6889605982
H       2.6593666023       0.8339703436       0.8075994734
C       0.8830599166       -1.2317690363       1.3542658766
H       1.6092117194       -1.4776584124       0.5803737792
H       -0.0411993124       -1.7757923928       1.1569723834
H       1.2869213994       -1.5847584915       2.306549028
C       -5.8695516513       0.4160804457       -1.6746334519
C       -5.2303953208       1.2881953113       -2.7698996202
H       -5.6737768956       1.016736674       -3.7310383049
H       -4.1557861537       1.136413276       -2.834686389
H       -5.4078261073       2.3510184097       -2.6108448318
C       -5.6532740026       -1.0579161647       -2.0441999447
H       -6.101348541       -1.736443332       -1.3218250294
H       -4.5974002567       -1.302848774       -2.1215864184
H       -6.1188318696       -1.2492981002       -3.0146368753
C       -7.3754760078       0.7024172017       -1.6579950273
H       -7.6078129315       1.7139299487       -1.3245834851
H       -7.9173938492       -0.0023374039       -1.0307447757
H       -7.763657629       0.5967264622       -2.6743827132
C       -6.0221742061       0.2768024686       1.4451335036
C       -5.1720597574       0.5427250377       2.6986817234
H       -5.7591080082       0.2674294477       3.5785653255
H       -4.8973544074       1.5938931165       2.7971675144
H       -4.2568778432       -0.0423160874       2.6864812521
C       -6.2786080889       -1.2318725486       1.3543915868
H       -6.6824259315       -1.5848736995       2.30668891
H       -5.3543400818       -1.7758692141       1.1570656089
H       -7.0047799733       -1.4777828594       0.5805249835
C       -7.3520039973       1.0271234688       1.6113884406
H       -8.0549935932       0.8338156066       0.8077876284
H       -7.2106476528       2.1050668913       1.689119215
H       -7.8211447158       0.6978957247       2.5422188848
H       -2.6978228521       -0.890883387       -1.1440310417
H       -2.6977838666       -1.0288322758       0.9609074607
78
C24H48BIrN2P2 --> PBPIrH4_iso3_b3lyp_opt_freq_tzvp.out  (int2)  @   B3LYP/GD3BJ/def2tzvp
Ir       -1.7010972533       0.4497838562       0.0028881176
H       -1.7011666612       0.7930442029       1.7093368505
H       -1.701032585       0.4000984172       -1.5886761237
P       0.5777262482       0.9564007061       -0.198850868
P       -3.979939765       0.9562355216       -0.1990503506
N       -0.5568538858       3.3806661965       -0.1046453401
N       -2.8455452253       3.3805846516       -0.1047724626
B       -1.7011691275       2.5205731619       -0.0986960076
C       0.760279099       2.8282233302       0.0673985346
H       1.1375804561       3.0095501048       1.077820395
H       1.4907717072       3.2450378842       -0.6301053978
C       -0.9869707355       4.7032626785       -0.0556469925
C       -0.2857040205       5.8945915434       -0.005527155
H       0.7969013821       5.8992493334       0.0010928493
C       -1.0064043671       7.0925629422       0.0434943841
H       -0.4709353501       8.0320315249       0.0846393906
C       -2.3962737928       7.0925137702       0.0434179015
H       -2.9318139946       8.0319443366       0.0845045845
C       -3.1168834249       5.8944909427       -0.0056835155
H       -4.1994899554       5.8990712143       0.0008173578
C       -2.4155263209       4.703212287       -0.055725678
C       -4.1626561559       2.8280507539       0.0671480712
H       -4.8931070598       3.2447905106       -0.6304442956
H       -4.5400781201       3.0093776454       1.0775246598
C       1.2406250853       0.7353357913       -1.9650808125
C       2.7444604128       0.9928443604       -2.1086493765
H       3.3410858154       0.2225390942       -1.6244574471
H       3.0433624034       1.9645709319       -1.7146965584
H       3.000506887       0.979940316       -3.1711665034
C       0.924948716       -0.6827278873       -2.4610490193
H       1.2255272082       -0.7637520087       -3.5091528593
H       -0.1369749368       -0.9012418032       -2.3831272004
H       1.4640733596       -1.4444750708       -1.9014622117
C       0.5019739985       1.7403486823       -2.8662182981
H       0.7326666403       2.7748555143       -2.6148873141
H       -0.5751904973       1.6120868508       -2.8134822244
H       0.8159933594       1.5716192555       -3.8990650058
C       1.8038206464       0.2601884141       1.0674494146
C       1.1243879668       0.3585687357       2.4433723919
H       0.2703049219       -0.3095760544       2.5113534756
H       0.7872337079       1.3707953471       2.6720768694
H       1.8444889308       0.0668642637       3.211577074
C       3.1392703077       1.0143048223       1.1540212117
H       3.7425666537       0.5622885419       1.9459155641
H       3.002782577       2.0635396237       1.4152229717
H       3.7171958352       0.9655566965       0.2375147965
C       2.0544287106       -1.2218478427       0.7652204066
H       2.6816050662       -1.3588965043       -0.1144553281
H       1.1160864161       -1.7555973461       0.6099729968
H       2.571986871       -1.680000303       1.6121364125
C       -4.6426970974       0.7350782585       -1.9653241866
C       -3.9040008933       1.7400619631       -2.8664584426
H       -4.2179320527       1.571262144       -3.8993205685
H       -2.8268375724       1.6118317812       -2.8136275589
H       -4.13474368       2.7745771255       -2.6152083852
C       -4.32695476       -0.6830038879       -2.4612003154
H       -4.866083933       -1.4447369218       -1.9015982
H       -3.2650295478       -0.9014829562       -2.3832117684
H       -4.6274791484       -0.7640943308       -3.5093144716
C       -6.1465265014       0.9925462417       -2.1090180253
H       -6.4454753823       1.9642919541       -1.7151481055
H       -6.7431718278       0.2222588261       -1.6248209746
H       -6.4024954098       0.9795703291       -3.1715527271
C       -5.206065059       0.2599704403       1.0671844017
C       -4.5266873256       0.3583761098       2.4431318116
H       -5.2467913654       0.0666018764       3.2113068952
H       -4.1896183218       1.3706243751       2.6718656328
H       -3.6725539952       -0.3097034411       2.5111306681
C       -5.4566028714       -1.2220735738       0.7649333674
H       -5.9741670387       -1.6802571861       1.6118288598
H       -4.5182341102       -1.75578197       0.6097039736
H       -6.083749351       -1.3591364149       -0.1147617685
C       -6.5415470899       1.0140369606       1.1536993154
H       -7.1194490739       0.9652317406       0.2371807673
H       -6.4051087807       2.0632876991       1.4148654328
H       -7.1448435705       0.562024553       1.9455955534
H       -1.7010319612       -1.2423991795       -0.1923889268
H       -1.7011454146       -0.1167747938       1.63580941
78
C24H48BIrN2P2 --> PBPIrH4_TS5_b3lyp_opt_freq_tzvp.out  (TS3)  @   B3LYP/GD3BJ/def2tzvp
Ir       -1.0351776914       0.6583593395       0.036037762
H       -0.6181269428       0.6823419116       -1.7025121523
H       -1.0352342222       0.4256351221       1.5984503792
P       -3.3039835158       1.172470376       0.308031003
P       1.2336633083       1.1722459063       0.3081617517
N       -2.1783552142       3.5901850025       0.1573476842
N       0.1082829085       3.5900718852       0.1574135727
B       -1.0350790333       2.7229804679       0.1567865099
C       -3.497590209       3.0381305535       0.0114132828
H       -3.889776778       3.2002129028       -0.996889724
H       -4.2191383804       3.4664277729       0.7117230249
C       -1.7493906692       4.9121010269       0.1110216668
C       -2.450432451       6.103838062       0.0646283038
H       -3.5330693518       6.1086850397       0.0578093894
C       -1.7297173687       7.302213383       0.020255928
H       -2.265249736       8.2418171442       -0.0173384854
C       -0.3399797653       7.3021446329       0.0202959761
H       0.1956477292       8.2416954039       -0.0172675657
C       0.380614186       6.1036980104       0.0647098854
H       1.4632519528       6.1084378704       0.0579533654
C       -0.3205481752       4.9120303438       0.1110628379
C       1.4274716873       3.037886915       0.0115552099
H       2.1490218602       3.466112741       0.7119065451
H       1.8197324109       3.199930463       -0.9967251878
C       -3.9080762279       0.9821764729       2.0987010413
C       -5.4022613025       1.2644872779       2.2915579114
H       -6.0279569383       0.497787487       1.8396770932
H       -5.7003038423       2.2359906572       1.8966591095
H       -5.6193816297       1.2689659446       3.3627419354
C       -3.5982108126       -0.4317984599       2.6103633128
H       -3.8512810277       -0.4836315985       3.6727233672
H       -2.5457538408       -0.6758078848       2.4905798452
H       -4.1776786772       -1.1937567221       2.0938626824
C       -3.1240167646       1.9911407063       2.9545112097
H       -3.3441200122       3.0244197668       2.6893222921
H       -2.0527211996       1.842079687       2.865483751
H       -3.4043938553       1.848343772       4.000839715
C       -4.5799876662       0.4467424961       -0.8954384813
C       -3.95252186       0.4827219931       -2.2981112804
H       -3.1184607996       -0.2118202016       -2.3746711596
H       -3.6056031078       1.4794722798       -2.5767736767
H       -4.7067732217       0.1801593512       -3.0284177727
C       -5.906070196       1.2198237611       -0.961748049
H       -6.5526667877       0.7384684166       -1.7003184818
H       -5.7640871364       2.2510900136       -1.2842367986
H       -6.4420808652       1.2305311461       -0.0189228646
C       -4.84089526       -1.0201723685       -0.5338656928
H       -5.4461109033       -1.1182364075       0.365972519
H       -3.9047678813       -1.5601968456       -0.3868609859
H       -5.3871827285       -1.5000695327       -1.3501472771
C       1.8376340058       0.9818922148       2.0988665936
C       1.0536250564       1.9909339991       2.9546316033
H       1.3339277604       1.8481093408       4.0009762548
H       -0.0176801174       1.8419789398       2.865542448
H       1.2738457752       3.024191283       2.6894553616
C       1.527599218       -0.4320520635       2.6105109756
H       2.1070215066       -1.1940676338       2.0940437622
H       0.475125027       -0.6759573846       2.4906667941
H       1.7806030268       -0.48391024       3.6728856252
C       3.3318358874       1.2640551903       2.2918095617
H       3.6299972874       2.2355290923       1.8969279669
H       3.9574817046       0.4972935172       1.839964766
H       3.5488949414       1.268512345       3.3630060938
C       2.5096649948       0.446391786       -0.8952342125
C       1.8822835711       0.48243335       -2.2979431624
H       2.6365470736       0.17979609       -3.028206196
H       1.535479484       1.4792179512       -2.5766255455
H       1.0481582175       -0.21202633       -2.3745510966
C       2.7704066278       -1.0205488825       -0.5336463926
H       3.3166936269       -1.5005000996       -1.3498965105
H       1.834217358       -1.560480734       -0.3866956027
H       3.3755607386       -1.1186727951       0.366226676
C       3.8358278208       1.21934185       -0.9614673778
H       4.3717852074       1.2299962447       -0.018611304
H       3.6939653744       2.2506221298       -1.2839643486
H       4.4824193515       0.7379225054       -1.7000005275
H       -1.0352599494       -1.057552126       -0.0551882442
H       -1.4521258485       0.6823831554       -1.7025361898