%mem=104GB
%nprocshared=24
%chk=BS1-Ni_0_dtbbpy_PhCl.chk
#P B3LYP/GenECP OPT=(MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

[Ni0(dtbbpy)(PhCl)] Optimization

0 1
Ni    -0.0226197173    7.4972551427    4.238238928
C    -0.5046199617    6.7002919412    6.9326398688
C    -2.318093228    6.1386635072    5.6028519092
C    -1.1353104187    6.169565735    8.0546347919
C    -3.0003443698    5.5886489277    6.6860029465
H    -2.7582665399    6.1520343572    4.6116071026
C    -2.4112869334    5.5930986746    7.9560033835
H    -0.6345435131    6.2033421337    9.013361082
H    -3.9829280454    5.1675273908    6.5165428204
C    0.8440348306    7.3195465577    6.9563375194
C    1.6289295372    7.4248551022    8.1017225367
C    2.8990778072    8.019969663    8.0493596075
H    1.2545366996    7.0409277357    9.0419806862
C    2.4883049075    8.3505905928    5.6906077343
C    3.3209359922    8.4884287845    6.7994746447
H    2.7985235853    8.7023046778    4.7122938055
H    4.2862094307    8.9594168112    6.665289681
N    -1.098378977    6.6826499054    5.7108044564
N    1.2761408776    7.7838647287    5.7547649257
C    -3.0907253497    5.0206177965    9.2024873529
C    3.7479473984    8.12399827    9.3186799622
C    -2.1795767843    3.9418140508    9.8292159513
H    -1.9904002243    3.1281596294    9.1204921994
H    -1.2146249776    4.3528514264    10.1417132287
H    -2.6646529583    3.5174194964    10.7150933448
C    -3.3081023941    6.1638588889    10.2193578264
H    -2.3618915615    6.627395389    10.5156780467
H    -3.9523753599    6.9438678938    9.7992537687
H    -3.7894104447    5.7716129512    11.1221083306
C    -4.4513972689    4.3841560103    8.8781003621
H    -5.1539995878    5.1142845348    8.4626574708
H    -4.3530072332    3.5560044687    8.1679545169
H    -4.8923104506    3.9848154183    9.797091645
C    4.0259000585    6.7006374662    9.8522934493
H    3.0999965858    6.1716293505    10.0984399847
H    4.5719737993    6.1050864795    9.1125964232
H    4.63371497    6.7576351772    10.7620345546
C    2.9686511158    8.9289214528    10.3825224331
H    2.7476353426    9.9403038988    10.0242775173
H    2.0220937695    8.4466970828    10.6455878401
H    3.5679808816    9.0128119158    11.2957369389
C    5.0913306944    8.8240624138    9.0603895465
H    5.7023378661    8.2778351149    8.333835121
H    4.9524304909    9.8474591754    8.6956332968
H    5.6567555872    8.877942496    9.9962176484
C    -0.7107850443    6.0991348006    1.8778753718
C    0.4407330982    5.6806844364    1.2567578325
C    1.5839940639    6.5367328722    1.1510134147
C    1.5516567953    7.7935205737    1.7063971093
C    0.416474949    8.2523288126    2.4638249508
C    -0.7676154986    7.3852863505    2.5370078139
H    -1.5917762384    5.4630813805    1.8938442946
H    0.4771117168    4.6869106869    0.8166614607
H    2.4559652298    6.1993126927    0.5975800295
H    2.3854238374    8.4767981897    1.5551079276
H    0.2964497371    9.3297206305    2.5782301302
Cl    -2.4764372548    8.2111844865    2.3379649735

H C N Cl 0
6-31G*
****
Ni 0
SDD
****

Ni 0
SDD


