%mem=80GB
%nprocshared=24
%chk=BS1-Ni_II_dtbbpy_PhCl_K3PO4-THF-TS1-C1-2e-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 3
Ni     0.078647    -0.461842    -0.050288
 C    -2.808786    -0.560749    -0.234782
 C    -1.960961    -2.670917    -0.679441
 C    -4.115278    -1.058330    -0.257946
 C    -3.231142    -3.226141    -0.722717
 H    -1.074374    -3.276567    -0.842183
 C    -4.354953    -2.413413    -0.500282
 H    -4.942403    -0.385722    -0.080887
 H    -3.336256    -4.286088    -0.925001
 C    -2.476831     0.863781     0.007982
 C    -3.435674     1.857644     0.178474
 C    -3.053215     3.190513     0.393550
 H    -4.485953     1.599352     0.140118
 C    -0.762014     2.420686     0.235123
 C    -1.680908     3.454761     0.413381
 H     0.318717     2.594484     0.212932
 H    -1.301053     4.457728     0.562006
 C     0.139905    -1.026371     1.878927
 C     0.157964    -2.378480     2.285747
 C     0.312425    -0.072818     2.906862
 C     0.377414    -2.763280     3.617444
 C     0.519155    -0.435289     4.244749
 C     0.566286    -1.788452     4.603402
 H     0.399965    -3.818202     3.885363
 H     0.653572     0.333021     5.003989
 N    -1.749822    -1.371073    -0.437401
 N    -1.154090     1.154717     0.044502
 H     0.310012     0.987610     2.656047
 H     0.736736    -2.078069     5.637507
 H     0.008890    -3.165999     1.545710
 C    -5.761095    -3.015823    -0.524307
 C    -4.122903     4.268596     0.581006
 C    -6.850633    -1.962483    -0.272032
 H    -6.741437    -1.490709     0.711101
 H    -6.842146    -1.176657    -1.036001
 H    -7.834055    -2.443534    -0.301567
 C    -6.006956    -3.660145    -1.905538
 H    -5.934495    -2.914179    -2.705345
 H    -5.286146    -4.456631    -2.117107
 H    -7.010908    -4.098719    -1.937697
 C    -5.856558    -4.097333     0.573829
 H    -5.128615    -4.900293     0.418321
 H    -5.679445    -3.665514     1.565497
 H    -6.857191    -4.544701     0.569395
 C    -4.999711     3.902001     1.797892
 H    -5.507823     2.941523     1.661176
 H    -4.397066     3.840546     2.711241
 H    -5.768503     4.669073     1.946837
 C    -5.001101     4.326874    -0.687553
 H    -4.401042     4.582934    -1.568265
 H    -5.498390     3.370721    -0.881991
 H    -5.777567     5.091583    -0.569094
 C    -3.508635     5.656370     0.818578
 H    -2.887108     5.676505     1.720777
 H    -2.895124     5.980085    -0.029543
 H    -4.309943     6.391667     0.949448
 P     3.128656     1.527290    -0.080745
 O     4.232949     1.380195    -1.170170
 O     3.742728     1.336907     1.334915
 O     2.186632     2.710624    -0.256251
 O     2.209010     0.105443    -0.281147
 O     1.429623    -1.006593    -3.056468
 C     1.353928    -0.566182    -4.414735
 C     1.390155     0.962595    -4.330653
 C     0.654747     1.260974    -2.997389
 C     0.532816    -0.119954    -2.298722
 H     2.189312    -1.007072    -4.972067
 H     0.920839     1.434435    -5.200122
 H     2.429272     1.309357    -4.280742
 H    -0.338896     1.689429    -3.171959
 H     1.218261     1.971809    -2.385196
 H    -0.483137    -0.499574    -2.475213
 H     1.473077     0.088725    -1.172401
 K     6.193723     0.997198     0.503321
 K     3.922990    -1.042529    -2.053566
Cl     5.639524    -2.061407     0.345891
 K     3.170728    -1.092197     1.986017
 H     0.410387    -0.913109    -4.867513

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

Ni 0
SDD


