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

Single Point of Geom

0,1 
Ni    1.2465372845    -0.2110493886    0.3159053543
C    -1.4936642896    -0.7937396909    -0.0203688696
C    -0.2650429552    -2.751671213    -0.1826973651
C    -2.6832491761    -1.5111920929    -0.0064331945
C    -1.4223648229    -3.5246146503    -0.1927574539
H    0.7154624087    -3.2076568368    -0.2385982734
C    -2.6752615822    -2.9115553426    -0.0937819525
H    -3.6217287957    -0.9786225165    0.080504049
H    -1.3214006802    -4.5994110622    -0.2700921692
C    -1.4170995047    0.679887462    0.0153661347
C    -2.511794189    1.5213665743    -0.1382092785
C    -2.3386962696    2.9134061896    -0.1917209183
H    -3.5007950531    1.0932362698    -0.2434278165
C    0.0303729967    2.4912152537    0.0472776999
C    -1.0241546255    3.3849871639    -0.1157600712
H    1.0624091683    2.8247125572    0.0882945905
H    -0.7966485375    4.4409465003    -0.1822658753
C    2.5742578644    -1.5125352849    -0.0220959529
C    3.0417620881    -2.4675781098    0.8924345477
C    3.0328896043    -1.5900292549    -1.3480383241
C    3.9285716791    -3.4756499941    0.4951800742
C    3.918752736    -2.5953861895    -1.7499889954
C    4.3690470802    -3.544373974    -0.8282964301
H    4.2734242817    -4.2080782886    1.2221973844
H    4.2609792876    -2.6325099341    -2.7819604503
N    -0.2875538472    -1.4159813711    -0.0970783404
N    -0.1583395343    1.1688432901    0.1459205484
H    2.7020582425    -0.8561462405    -2.0805870703
H    5.0590204054    -4.3252841692    -1.1378241446
H    2.7033312176    -2.4367894357    1.9249602458
C    -3.9934690431    -3.68552413    -0.0759865305
C    -3.5522810582    3.8288561432    -0.3545526331
C    -4.7289169289    -3.3857327126    1.2482823101
H    -4.1277737296    -3.696392695    2.1103755827
H    -4.9543970894    -2.3195756398    1.356425316
H    -5.6773459401    -3.934058788    1.2776503617
C    -4.862329946    -3.2208978538    -1.2651830914
H    -5.0915587342    -2.1515599566    -1.2088846776
H    -4.3570953524    -3.4114247471    -2.2187622525
H    -5.8117310084    -3.7683285871    -1.2660150536
C    -3.7742280779    -5.2016165608    -0.1866946232
H    -3.2710818795    -5.4724720085    -1.121578926
H    -3.1813178825    -5.5885458094    0.6495935198
H    -4.7436502509    -5.7107889777    -0.170980501
C    -4.5240208682    3.5830836062    0.8199462436
H    -4.8747080307    2.5461963222    0.8490287403
H    -4.0447034746    3.8078212826    1.7796604656
H    -5.4016752454    4.2312172212    0.7168260657
C    -4.2565192707    3.4920281193    -1.6870337935
H    -3.5835113681    3.6515934667    -2.5369736971
H    -4.5994801879    2.4524071777    -1.7156700753
H    -5.1316320473    4.1388156555    -1.8174319868
C    -3.1578798194    5.3132687121    -0.3660675197
H    -2.6592583387    5.608246241    0.564089101
H    -2.4938431705    5.5516304556    -1.2042422484
H    -4.0585336587    5.9274779385    -0.4708427368
O    1.3837391146    -0.5523747664    2.7734416208
C    2.1600551765    0.3514879641    2.0301378243
C    1.9257903722    1.7187783159    2.66246854
C    0.5148025265    1.6286194145    3.2759825036
C    0.2443148452    0.1163554939    3.3656385105
H    3.191472383    0.0115387535    2.0392100233
H    2.0610325592    2.5412311777    1.9626739411
H    2.6771354372    1.8376339987    3.4529919205
H    -0.2284356864    2.1177357741    2.6435930263
H    0.4760270392    2.1012263878    4.2607501952
H    -0.6612640534    -0.1826705194    2.826369756
H    0.1757502441    -0.2521240871    4.3927105693
H    2.3718246748    0.7848513734    0.4051038293
Cl    3.5666363061    2.3184764835    -0.3662911729

C Cl H N O 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).



