%mem=80GB
%nprocshared=24
%chk=BS1-Ni_II_dtbbpy_PhCl_K3PO4-THF-TS-t1.chk
#P UB3LYP/GenECP OPT=(TS,CalcFC,NoEigen,MaxCycle=100) Freq=NoRaman SCRF=(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

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

0 1
Ni    -1.538744     0.863659    -0.039278
 C    -0.615060    -1.707604     0.842869
 C    -2.269063    -1.790824    -0.783772
 C    -0.457083    -3.097919     0.775519
 C    -2.131377    -3.164932    -0.920049
 H    -2.981229    -1.231868    -1.378646
 C    -1.202573    -3.862894    -0.128717
 H     0.256588    -3.566234     1.440373
 H    -2.750992    -3.678938    -1.645968
 C     0.239180    -0.876696     1.733373
 C     1.592497    -1.193888     1.916286
 C     2.409256    -0.364909     2.694811
 H     2.005788    -2.065866     1.425729
 C     0.432672     0.990287     3.045774
 C     1.789132     0.759266     3.268304
 H    -0.057035     1.852602     3.489192
 H     2.349888     1.455797     3.883021
 C    -3.388633     0.867921     0.373569
 C    -3.947530     0.263360     1.513575
 C    -4.281145     1.448541    -0.547107
 C    -5.328485     0.246060     1.734634
 C    -5.665747     1.430184    -0.338114
 C    -6.196440     0.829696     0.806589
 H    -5.728981    -0.225097     2.630714
 H    -6.329845     1.888957    -1.068619
 N    -1.511487    -1.065568     0.060797
 N    -0.339363     0.198842     2.289761
 H    -3.885741     1.926977    -1.441371
 H    -7.270819     0.816056     0.973754
 H    -3.291056    -0.194929     2.251758
 C    -1.024275    -5.373237    -0.287423
 C     3.907920    -0.617274     2.888530
 C     0.017034    -5.941026     0.688734
 H     1.006336    -5.494053     0.535720
 H    -0.275464    -5.783144     1.732960
 H     0.113169    -7.020160     0.529264
 C    -2.375490    -6.075619    -0.034584
 H    -2.735735    -5.876912     0.981132
 H    -3.145878    -5.746200    -0.739110
 H    -2.256535    -7.158966    -0.149294
 C    -0.554651    -5.658614    -1.731595
 H    -1.271597    -5.291076    -2.472946
 H     0.415879    -5.185312    -1.927785
 H    -0.439271    -6.738497    -1.879553
 C     4.691014     0.516394     2.187809
 H     4.531073     0.484602     1.103016
 H     4.401668     1.502919     2.569001
 H     5.766280     0.394585     2.363388
 C     4.353467    -1.960014     2.287727
 H     3.816981    -2.802666     2.739422
 H     4.202718    -1.990800     1.203141
 H     5.422630    -2.105198     2.475521
 C     4.238858    -0.616987     4.395805
 H     4.010716     0.345053     4.865721
 H     3.674190    -1.395202     4.922026
 H     5.307112    -0.813854     4.540514
 P     0.091080     1.568714    -2.338961
 O     0.220811     0.774705    -0.931101
 O     0.236325     0.525193    -3.484061
 O    -1.334846     2.241620    -2.264080
 O     1.239151     2.613827    -2.414675
 O    -0.027736     3.249757     0.651374
 C    -1.415113     3.022691     0.313174
 C    -2.121674     3.165116     1.672060
 C    -1.354263     4.336180     2.323353
 C     0.010393     4.326573     1.595685
 H    -1.755413     3.894219    -0.281157
 H    -2.016885     2.257809     2.266779
 H    -3.187121     3.373340     1.555942
 H    -1.245191     4.204411     3.404627
 H    -1.869434     5.287296     2.154639
 H     0.857017     4.147228     2.268903
 H     0.185183     5.275310     1.067336
 H    -1.484928     2.415325    -0.903509
 K     1.128164    -1.453581    -2.047315
 K     2.284882     2.080182    -0.088027
Cl     3.917758    -0.156402    -1.851505
 K     2.636537     1.437368    -4.204676

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

Ni 0
SDD


