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

Single Point of Geom

0 1
Ni    0.3914690603    -0.6630833719    0.4651327302
C    3.0321011931    -0.293159108    -0.3691558894
C    2.365247807    -2.464923757    -0.8204138967
C    4.3271774143    -0.5778058684    -0.8000794082
C    3.6299284863    -2.7993745333    -1.2793304615
H    1.5651041274    -3.1909571922    -0.8125308893
C    4.6629930788    -1.851094143    -1.266407348
H    5.0677747595    0.2090920697    -0.779302312
H    3.7955955285    -3.8070322527    -1.6430141591
C    2.5857381933    1.0508557372    0.0390177347
C    3.3946975418    2.182503922    0.049975217
C    2.8525013802    3.4369355214    0.3663384581
H    4.4445324632    2.0923550578    -0.1985264446
C    0.7292147541    2.3046865879    0.613257064
C    1.4796953405    3.4771265175    0.6312365183
H    -0.3400528644    2.3061953579    0.7774738744
H    0.9738455793    4.4080597214    0.8530793449
C    -0.3947375601    -2.3874099599    0.4535549077
C    0.0830596162    -3.4679712449    1.2182720527
C    -1.5116074741    -2.6247510458    -0.370943405
C    -0.5392225693    -4.722463499    1.1949014539
C    -2.1299063494    -3.8829660021    -0.4078215922
C    -1.6543561521    -4.9365889483    0.3809221305
H    -0.1491327631    -5.5319163868    1.8091234397
H    -2.9847687138    -4.0426578037    -1.0658699219
N    2.0573581475    -1.2406474567    -0.354640267
N    1.271547779    1.1124317097    0.350395684
H    -1.9489019072    -1.8144807944    -0.9516931325
H    -2.1381874057    -5.9102689211    0.3537078073
H    0.9593494333    -3.3395228245    1.8509369089
C    6.0639017748    -2.2148037122    -1.7584054713
C    3.7501119785    4.6758119193    0.3876884436
C    7.0428077839    -1.0355147222    -1.6501519156
H    6.7229854978    -0.1826952891    -2.2596631252
H    7.1595140586    -0.6966565892    -0.6143929929
H    8.0288012218    -1.3483154468    -2.0099021956
C    6.6035203905    -3.3855965629    -0.9087321448
H    6.6696284712    -3.1054406993    0.1488626203
H    5.9661783512    -4.2723627902    -0.9863705239
H    7.6070933297    -3.6617200877    -1.2521410522
C    5.9742189892    -2.6491027427    -3.2375414406
H    5.3227729738    -3.5192569093    -3.3675445423
H    5.5849410015    -1.8368043356    -3.8618574851
H    6.9709842375    -2.9166233771    -3.6067634066
C    4.3529510152    4.8825214124    -1.018713788
H    4.9557517218    4.0243628298    -1.3339077358
H    3.5643692888    5.035383876    -1.7642308476
H    5.0008678582    5.7667718858    -1.0198821651
C    4.8867035216    4.4547359037    1.4091198256
H    4.4838259288    4.2931824179    2.4155148438
H    5.5070509887    3.5905577018    1.1490760812
H    5.5369307008    5.3367137819    1.4388378767
C    2.9763651115    5.9430514414    0.7820377644
H    2.175120408    6.1691094972    0.0697430979
H    2.5351980565    5.8549367854    1.7812224883
H    3.6608900714    6.7981046301    0.7941002887
P    -3.1814764015    0.6959943395    -0.5026775477
O    -3.7005741454    0.4856562965    0.9687528331
O    -3.7895768562    2.0269220625    -1.0729053236
O    -1.5975514593    0.7537106287    -0.4724903997
O    -3.6627875453    -0.5064356824    -1.3962339588
O    0.1597023296    0.3652843717    2.9196364487
C    0.5402260381    -0.8288094167    3.6049384728
C    -0.7653509887    -1.5846175202    3.890079182
C    -1.7492231067    -1.0481428597    2.8201788101
C    -0.9675168869    0.0523286403    2.0798615924
H    1.2161651699    -1.4226177977    2.9722980323
H    -1.1248459333    -1.3556966711    4.8988718308
H    -0.6248387313    -2.6667765117    3.819894685
H    -2.6371934908    -0.6085463632    3.2825640797
H    -2.0862625021    -1.8329177158    2.145735837
H    -1.5724858185    0.9623125096    2.0448985638
H    -1.0884167787    0.1491899192    0.7257026114
K    -5.4498050998    2.3320784333    0.9263891117
K    -4.9345053971    -1.7048663097    0.5090374865
Cl    -7.3939352496    0.2032501061    -0.3088474405
K    -5.4372860094    0.7961929798    -2.6900238078
H    1.0838081995    -0.5277054657    4.505512545

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).



