%mem=102GB
%nprocshared=24
%chk=Rh2_esp2_I_COOEt-N2-c2-ircR.chk
#P B3LYP/GenECP OPT Freq=NoRaman SCRF=(PCM,Solvent=Dichloromethane) EmpiricalDispersion=GD3BJ 

Opt after IRC of TS

0 1
C    4.4219932195    4.0186904958    2.5462925107
C    3.768939986    4.4440790538    1.3933666463
C    3.0801196959    3.5390519014    0.5694735391
C    3.070974973    2.1990457005    0.9674997509
C    3.6888424851    1.7533154286    2.1280925175
C    4.3813038338    2.675413146    2.9154535454
I    2.1118758209    0.595474003    -0.1269017256
C    0.0929974866    1.4128174062    -0.3244555321
Rh    -1.2750776029    -0.2965196876    0.0468078248
O    -2.6456491885    0.7190285457    1.1879775322
C    -3.6007282533    0.0770482031    1.7350605409
O    -3.833773214    -1.1651972198    1.5831035202
Rh    -2.5561501099    -2.3023681439    0.4296334745
O    -1.43345584    -2.607249544    2.1379683259
C    -0.5495543747    -1.7494262983    2.455582073
O    -0.2515851617    -0.7169206427    1.7714980976
C    2.3826085552    4.0359225587    -0.648279104
O    2.2364812411    5.3619047961    -0.6461297775
C    1.5304184175    5.9149500075    -1.7782755793
C    -0.2617718001    2.5234704148    0.6242217563
O    0.1666805001    2.5936668809    1.7542435114
O    -1.1155181005    3.3603978195    0.039758702
C    -1.6283990115    4.4586900501    0.8542399101
O    0.0398474902    -1.3974071653    -1.0746179425
C    -0.19248431    -2.641593157    -1.2711484574
O    -1.1625579882    -3.2800332614    -0.761906296
C    0.7754274399    -3.4035674431    -2.1752260771
C    1.7494735687    -2.4471995886    -2.8746294684
C    1.5518915342    -4.426717139    -1.2853277332
C    2.1623412185    -3.8439170807    -0.030534128
C    3.4442827207    -3.2800135322    -0.0166869815
C    3.9757422037    -2.7695812086    1.1693806124
C    3.2234406696    -2.7838452246    2.3435984178
C    1.9272547345    -3.3165028016    2.3496683645
C    1.4244765256    -3.8562187922    1.1606178279
C    1.0608535462    -3.2892682312    3.5869738448
C    0.2281726644    -1.977795766    3.7533367649
C    1.1435305794    -0.783393511    4.0529369639
C    -0.0430860377    -4.1750465364    -3.2287294747
O    -2.3818896168    0.0075964004    -1.6530135197
C    -3.2873277483    -0.8314231819    -1.975110012
O    -3.5964025951    -1.8636363639    -1.3004976277
C    -4.0665442797    -0.5734344268    -3.266635193
C    -3.5009729524    0.6386248514    -4.018000522
C    -5.5645635794    -0.3435181148    -2.8869848213
C    -5.7874103669    0.714609679    -1.8312317321
C    -5.9255854749    2.0697575524    -2.1584411051
C    -6.0969708563    3.0240101893    -1.1539222146
C    -6.1275271629    2.6388272268    0.1877873862
C    -5.9900753981    1.2898813839    0.5403447229
C    -5.8336723441    0.3462593328    -0.4814728413
C    -5.970722431    0.8396611587    1.9824820388
C    -4.554279164    0.8600043341    2.6413333895
C    -4.063902341    2.3001838173    2.83366621
C    -3.965674771    -1.8303354567    -4.1537603345
C    -0.7798996911    -2.1664324774    4.9032624289
C    -4.6274118006    0.1469013551    4.0055558858
O    1.9638306919    3.3181103844    -1.5423999021
N    -0.135696531    1.7119531414    -1.6346878489
N    -0.4183443605    1.8433807477    -2.7104369539
F    4.7361911527    -0.1164748603    0.1534790588
H    -1.9437204561    4.0478962319    1.8140603611
H    -0.8025409375    5.1565241526    1.0183621429
H    0.8581054803    -5.2266726619    -1.0072338079
H    2.3281269547    -4.8730213269    -1.9171802917
H    4.0413449641    -3.244697955    -0.9220751429
H    4.9751679076    -2.3539799668    1.162864833
H    0.4313538608    -4.2948713557    1.1606172067
H    0.6322220529    -4.768281182    -3.8542971046
H    -0.763391983    -4.8465220786    -2.7550162358
H    -0.5900689795    -3.483770367    -3.8803575202
H    2.3798471207    -3.0189447489    -3.5642029374
H    1.21097895    -1.6896350287    -3.4528030084
H    2.4076335581    -1.9360746852    -2.1722284591
H    -6.0919428866    -0.0804930878    -3.8111419156
H    -5.9748409897    -1.2957258648    -2.5367487253
H    -5.9149690353    2.3762563614    -3.200736835
H    -6.2189691618    4.0708173162    -1.4181411205
H    -5.7382898835    -0.7025221713    -0.2192102118
H    -4.3548203332    -2.7105289954    -3.635692103
H    -4.5431542842    -1.6795904392    -5.0721379242
H    -2.9247283516    -2.0265693303    -4.4355024123
H    -4.0843812267    0.8029958453    -4.9305460666
H    -3.5414868668    1.5456440605    -3.4113796141
H    -2.4586234701    0.4693784551    -4.3028256071
H    0.363385064    -4.1324951283    3.5631840741
H    1.6740907252    -3.396738503    4.4892164443
H    3.6480745596    -2.3916572825    3.2640776538
H    -0.2411333684    -2.3624772049    5.8365343859
H    -1.4522464292    -3.00486326    4.7041230272
H    -1.3849486589    -1.2633311165    5.0434161233
H    1.6863942801    -0.9653743557    4.9868868798
H    0.5641662826    0.1379637115    4.1610830582
H    1.8703476094    -0.6281799082    3.2539091488
H    -6.6186210682    1.4786442459    2.593546131
H    -6.3608302075    -0.1807098207    2.0495430502
H    -6.274144849    3.3860419429    0.9629170938
H    -4.9599309459    -0.8878286893    3.891264736
H    -5.3323617851    0.6727050215    4.6585300586
H    -3.6474512338    0.1434691056    4.4964368819
H    -4.7536506514    2.8346142388    3.495962893
H    -4.0126198548    2.8341009928    1.8832321912
H    -3.06831891    2.3148632178    3.2872648307
H    3.6515638778    0.7112438096    2.4184593153
H    3.7840921503    5.4884430827    1.1081238723
H    4.8778466623    2.3334541476    3.8174161802
H    4.9541524404    4.7383305473    3.1589208429
H    2.0650208923    5.6880814838    -2.7025276031
H    0.5215556016    5.4986149364    -1.8228368539
H    1.5006057633    6.9880678164    -1.5993270794
C    -2.7727056683    5.0794535    0.0835154781
H    -3.1867700872    5.9124660488    0.6607095359
H    -2.4309176521    5.4643456095    -0.8824622904
H    -3.5672402023    4.3471847211    -0.09072139
P    5.6881961034    -0.065246699    -1.2227020363
F    4.430194762    -0.6899710479    -2.068220604
F    6.2032095236    -1.5763010541    -0.8875232792
F    6.5942672323    -0.0110011985    -2.564885963
F    6.8925751348    0.559238232    -0.329751221
F    5.1124339923    1.4397289415    -1.5111688325

H C N O F P 0
6-31G*
****
Rh I 0
SDD
****

Rh I 0
SDD


