%mem=100GB
%nprocshared=28	
%chk=BS1-Ni_II_dtbbpy_PhCl_K3PO4-THF3-TS1-C2-2e-t2.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Ni(II)(dtbbpy)(Ph)(Cl)(THF)3(K3PO4)

0 3
Ni    -0.775800     1.610518     0.491779
 C     1.965327     0.895130     1.604254
 C     0.396178    -0.114262     2.966637
 C     2.958906     0.009152     2.047269
 C     1.331601    -1.015956     3.464298
 H    -0.637336    -0.140893     3.291998
 C     2.654099    -0.985281     2.985088
 H     3.958057     0.084891     1.641749
 H     1.018080    -1.746400     4.201773
 C     2.229424     1.979127     0.625799
 C     3.519634     2.376497     0.281171
 C     3.724853     3.438882    -0.610432
 H     4.370435     1.870804     0.719396
 C     1.320066     3.615946    -0.713954
 C     2.578881     4.074025    -1.095301
 H     0.419975     4.087832    -1.083332
 H     2.640234     4.914587    -1.774780
 C    -2.407354     1.046723     1.562329
 C    -3.301719     1.934531     2.198468
 C    -2.660881    -0.321721     1.809313
 C    -4.368458     1.502254     2.998095
 C    -3.723886    -0.781502     2.597884
 C    -4.590609     0.136647     3.197900
 H    -5.028304     2.231590     3.465623
 H    -3.870560    -1.850338     2.747248
 N     0.692646     0.804351     2.036887
 N     1.136995     2.587089     0.116345
 H    -1.983860    -1.065082     1.386741
 H    -5.419006    -0.205140     3.813721
 H    -3.163296     3.004964     2.069433
 C     3.669272    -2.033432     3.449187
 C     5.146608     3.853578    -0.993008
 C     5.070504    -1.790322     2.867714
 H     5.074856    -1.846929     1.773184
 H     5.469275    -0.813865     3.165003
 H     5.756154    -2.558670     3.240455
 C     3.762500    -2.011379     4.989498
 H     4.094822    -1.030023     5.346592
 H     2.801359    -2.237894     5.461768
 H     4.486797    -2.761022     5.327410
 C     3.177357    -3.422476     2.981694
 H     2.178490    -3.654111     3.366353
 H     3.151106    -3.477453     1.886520
 H     3.863932    -4.202001     3.331651
 C     5.861748     2.647126    -1.639493
 H     5.929130     1.796949    -0.952290
 H     5.331474     2.314987    -2.539312
 H     6.881775     2.928075    -1.926649
 C     5.905978     4.282340     0.280936
 H     5.412673     5.133726     0.763799
 H     5.968725     3.468217     1.010699
 H     6.928587     4.581578     0.023029
 C     5.158290     5.022162    -1.990087
 H     4.642668     4.765064    -2.922047
 H     4.687192     5.918611    -1.571460
 H     6.193684     5.277223    -2.240794
 P    -0.119850    -0.022471    -2.120947
 O    -1.231939    -0.693344    -2.973291
 O     1.220877    -0.785123    -2.269579
 O     0.008004     1.522849    -2.462832
 O    -0.553108    -0.087079    -0.578878
 O    -1.754009     3.820801    -0.026831
 C    -2.937135     4.627119    -0.054493
 C    -4.049759     3.758268    -0.677990
 C    -3.271895     2.595423    -1.355321
 C    -1.796396     2.989209    -1.232130
 H    -3.151582     4.959510     0.966085
 H    -4.640412     4.338336    -1.394655
 H    -4.731281     3.379411     0.090201
 H    -3.560704     2.446748    -2.402035
 H    -3.473821     1.667596    -0.814479
 H    -1.575158     3.677936    -2.074679
 H    -0.750457     2.091480    -1.750500
 K     0.028420    -2.944940    -3.402215
 K    -2.987783    -1.190923    -1.145644
Cl    -1.497122    -3.974194    -0.820927
 K     0.898029    -2.208785     0.014480
 H    -2.746947     5.516395    -0.677046
 O     2.206922    -3.807158    -1.931602
 C     3.395946    -3.052311    -2.244783
 C     2.650899    -5.074318    -1.408176
 C     4.318665    -3.328879    -1.060216
 H     3.834358    -3.428443    -3.181865
 H     3.081708    -2.014677    -2.367980
 C     4.015092    -4.808850    -0.725704
 H     1.874268    -5.434029    -0.728176
 H     2.751647    -5.791657    -2.233239
 H     4.055149    -2.674914    -0.219149
 H     5.371880    -3.153292    -1.297187
 H     3.971214    -4.981453     0.352964
 H     4.782446    -5.470203    -1.138018
 O    -5.642677    -0.842841    -0.951679
 C    -6.041019     0.349032    -0.228457
 C    -6.474015    -1.949635    -0.554685
 C    -7.246211    -0.047554     0.630636
 H    -5.198428     0.674054     0.389564
 H    -6.270234     1.137567    -0.952842
 C    -7.047075    -1.560124     0.804049
 H    -7.271438    -2.095255    -1.297880
 H    -5.853661    -2.852258    -0.531002
 H    -8.183282     0.152998     0.098706
 H    -7.263921     0.495342     1.579517
 H    -7.971318    -2.096066     1.039256
 H    -6.313113    -1.758173     1.592281

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

Ni 0
SDD


