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

Single Point of Geom

0 1
Ni    -1.5392521894    0.8643074957    -0.040775291
C    -0.6138880719    -1.7073637581    0.8413409468
C    -2.2677321106    -1.7905571903    -0.7856917648
C    -0.4562117654    -3.0977215939    0.7740329639
C    -2.1302156067    -3.1647317477    -0.9217904728
H    -2.9796247574    -1.2315535672    -1.3808621104
C    -1.2020931145    -3.8628429819    -0.1296591319
H    0.2569810587    -3.5662899915    1.4391671099
H    -2.7494675794    -3.6785964658    -1.6481653631
C    0.2406725888    -0.876758933    1.7319546475
C    1.5931305078    -1.1962999202    1.9180236155
C    2.4106828035    -0.3664791124    2.6949776316
H    2.005151593    -2.0710187609    1.4313523831
C    0.4361368753    0.992165563    3.0406858108
C    1.791968325    0.7601871716    3.2650480874
H    -0.0523464808    1.8560509248    3.4822997769
H    2.3528849187    1.4574589338    3.8786733099
C    -3.3884909615    0.868366656    0.3752698169
C    -3.9455852578    0.2680710211    1.5184328485
C    -4.282506923    1.4454896883    -0.5462027188
C    -5.3261956481    0.2518059755    1.7418192403
C    -5.6667470515    1.42817526    -0.3347826659
C    -6.1956205749    0.8321764306    0.8131024658
H    -5.7252673783    -0.2158879392    2.6403494665
H    -6.3319970306    1.884230253    -1.0659463946
N    -1.5102334565    -1.0652694946    0.0589936678
N    -0.3363207408    0.201124822    2.2854136909
H    -3.888468166    1.9205229386    -1.4428488324
H    -7.2697112317    0.8194603972    0.9821876811
H    -3.2880185011    -0.1875477627    2.2572732441
C    -1.0229125567    -5.3731070085    -0.2883834631
C    3.9090856528    -0.619392267    2.8894897037
C    0.0109727583    -5.941963407    0.6950584348
H    1.0032986015    -5.5008163485    0.5446987017
H    -0.2855525746    -5.7778438604    1.7371809545
H    0.1022395222    -7.0222719048    0.5408432362
C    -2.3756362652    -6.0764113149    -0.0467912924
H    -2.7433635284    -5.8797727475    0.9666516052
H    -3.1411976829    -5.7463945171    -0.7561881862
H    -2.2553001022    -7.1594787876    -0.1625524326
C    -0.5422394075    -5.6558606347    -1.7294481519
H    -1.2557686919    -5.2904592948    -2.4751613435
H    0.4276817896    -5.1784890535    -1.9186453248
H    -0.4213140324    -6.7351610948    -1.8773353241
C    4.6920402271    0.5076143812    2.1778351682
H    4.5299656708    0.4672285747    1.0936457513
H    4.4037663656    1.4973856945    2.5516821602
H    5.7675266662    0.3866276951    2.3527242581
C    4.3524432433    -1.9680255909    2.3007188481
H    3.8174269001    -2.8058453318    2.7630281605
H    4.1981842059    -2.0104384256    1.2170879874
H    5.4222580307    -2.111246879    2.4863881563
C    4.2427104963    -0.606257828    4.3960605483
H    4.0184783776    0.3607303196    4.8575209243
H    3.6772362993    -1.3782601818    4.9304934047
H    5.3107750987    -0.8045748042    4.5403063132
P    0.0860537297    1.5723893101    -2.3434126951
O    0.2182547263    0.7772995268    -0.9360470523
O    0.2281367772    0.5291460074    -3.4895973951
O    -1.3394079839    2.2462477866    -2.2653545778
O    1.2344254395    2.6167476363    -2.42080563
O    -0.0304757027    3.2551135488    0.6473807762
C    -1.4185569948    3.0243656897    0.3123965132
C    -2.1232523185    3.1634752682    1.6717384194
C    -1.3657832154    4.3450232691    2.3122444549
C    0.014910502    4.3094753766    1.6179847838
H    -1.7640398368    3.8946894419    -0.2804879054
H    -2.0071499738    2.2597016115    2.2700481486
H    -3.1909445616    3.3611276857    1.5584602551
H    -1.2841405809    4.2447679149    3.3993165333
H    -1.8726002565    5.2925462824    2.1022240627
H    0.8364399344    4.087047819    2.3095376674
H    0.2347559611    5.2638148456    1.1178124543
H    -1.4861355754    2.4172324535    -0.9045880022
K    1.1232025058    -1.449393715    -2.0564422915
K    2.2814973091    2.0826926042    -0.0939950155
Cl    3.9124355598    -0.148736371    -1.8638958409
K    2.6273744179    1.4426983131    -4.2143931206

C Cl H N O P 0
cc-PVTZ
****
K 0
Def2TZVP
****
!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).



