%mem=104GB
%NProcShared=24
#P B3LYP/GenECP SCRF(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Single Point of Geom

1 2
Ni    0.935775394    1.236724573    0.0808769338
C    -1.7752111221    0.4583076835    -0.0352612639
C    -1.652074535    2.7744377729    -0.0568053954
C    -3.1613249566    0.5108355213    -0.1328133079
C    -3.0355474079    2.8941871464    -0.1433852875
H    -1.0138797344    3.6520572134    -0.0297776535
C    -3.8302156409    1.7436647797    -0.187940049
H    -3.7312706704    -0.4085769392    -0.1741283228
H    -3.4695190137    3.8848370205    -0.1808422763
C    -0.9980189861    -0.8031373603    0.0358070258
C    -1.5740296055    -2.0670591596    0.0889003881
C    -0.7746161977    -3.2194457088    0.1463383497
H    -2.6519269987    -2.1619730707    0.0916918282
C    1.1275792294    -1.7337077987    0.1079762691
C    0.6108205641    -3.0244392711    0.1516273996
H    2.1980734753    -1.5576072706    0.1157153956
H    1.300066412    -3.8578792424    0.1906921278
C    3.5085431653    1.3131932765    -0.1751904678
C    2.6361286031    2.2846483071    -0.7129259538
C    3.7297852673    1.2040131294    1.1987672017
C    1.9673366063    3.153184289    0.1852737585
C    3.0508496533    2.0636349212    2.0725660083
C    2.1655236493    3.0234030319    1.5751923667
H    1.3482929257    3.9521787897    -0.2091886614
H    3.2151696415    1.9744498972    3.1413528604
N    -1.0292350943    1.5917192738    -0.004514706
N    0.3502383356    -0.6446898901    0.0530595132
H    4.4126740826    0.4531842185    1.5806368605
H    1.6404582057    3.6868872571    2.2542848205
H    2.5565120135    2.4189516255    -1.7857821949
C    -5.3548170279    1.7798717408    -0.2976101494
C    -1.4274797115    -4.6007470394    0.208571526
C    -5.7769450679    1.0629549542    -1.598639318
H    -5.3547200334    1.5639829048    -2.4771524189
H    -5.4511831115    0.0174058024    -1.6137578847
H    -6.8688563533    1.0757818345    -1.6900429275
C    -5.9638417975    1.0475026629    0.9177691144
H    -5.6551569624    -0.0022913358    0.9602246534
H    -5.6661046181    1.5288156369    1.8562338674
H    -7.057427725    1.0724260529    0.8534907332
C    -5.8966043036    3.2168732917    -0.3280868225
H    -5.6400690218    3.767551748    0.5840173892
H    -5.5153478681    3.7772349229    -1.1890410033
H    -6.9885484153    3.1912544952    -0.4054180802
C    -2.3503794399    -4.7816813325    -1.0161617652
H    -3.1555515801    -4.0398928186    -1.0371335561
H    -1.784357469    -4.6981521452    -1.950854997
H    -2.8129892387    -5.7745426788    -0.9851034134
C    -2.2647858245    -4.6938422123    1.5027796361
H    -1.6328062955    -4.5674586014    2.389170076
H    -3.0511826528    -3.9322664183    1.53320845
H    -2.7453529787    -5.6769009739    1.5628419912
C    -0.3861455473    -5.7298944425    0.2110787861
H    0.2313522405    -5.7146501719    -0.6941958719
H    0.2757105461    -5.6721582974    1.0824920348
H    -0.8993598875    -6.6964932484    0.2477935453
Cl    4.3510046838    0.2360886327    -1.2745549221

C Cl H N 0
cc-PVTZ
****
!http://www.tc.uni-koeln.de/PP/clickpse.en.html
! (8s7p6d2f1g)/[6s5p3d2f1g]-Basissatz, Ref 7, Ref 30.
Ni 0
S 3 1.00
23.4579910 0.3454240
14.8693920 -0.5950120
8.0541540 -0.7248490
S 1 1.00
2.3198240 1.0
S 1 1.00
0.9234620 1.0
S 1 1.00
0.1099550 1.0
S 1 1.00
0.0401340 1.0
S 1 1.00
0.0100000 1.0
P 2 1.00
78.0387800 0.0270080
14.7744400 -1.0120810
P 2 1.00
6.1513520 0.2021950
2.4964210 0.8339200
P 1 1.00
0.8667020 1.0
P 1 1.00
0.1264990 1.0
P 1 1.00
0.0317840 1.0
D 4 1.00
40.7890480 0.0384250
12.3476010 0.1914980
4.2070490 0.4430750
1.3754130 0.5612160
D 1 1.00
0.3761470 1.0
D 1 1.00
0.0900000 1.0
F 1 1.00
4.6850000 1.0
F 1 1.00
1.1820000 1.0
G 1 1.00
3.2120000 1.0
! References:
! [7] M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987).
! [30] J.M.L. Martin, A. Sundermann, J. Chem. Phys. 114, 3408 (2001).
!http://www.tc.uni-koeln.de/PP/clickpse.en.html
****

!  Q=18., MEFIT, DF, Ref 7.
Ni 0
ECP10MDF 3 10
F-Komponente
1
2 1.000000 0.000000
S-F
2
2 26.740000 317.682272
2 11.860000 58.255391
P-F
2
2 28.800000 252.474366
2 11.790000 36.081503
D-F
2
2 33.700000 -18.522955
2 11.660000 -4.557668
! References:
! [7] M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 86, 866 (1987).


