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

Single Point of Geom

0 3
Ni    -1.6223558826    -1.2257195309    -0.5130761252
C    0.8864474504    0.7398957693    0.0674846491
C    -0.8934522421    2.0701628501    0.810905054
C    1.6070768762    1.8803780612    -0.2868381914
C    -0.2182172392    3.2280871157    0.4758988924
H    -1.8796031383    2.0625449767    1.2536017652
C    1.0654029162    3.1556552836    -0.0942923905
H    2.5808671042    1.7551943114    -0.7391903795
H    -0.6981860648    4.1827473673    0.654734051
C    1.4101427025    -0.630244399    -0.1287344572
C    2.7815691569    -0.8777215959    -0.036901263
C    3.2818500005    -2.1719085859    -0.2084002891
H    3.4438588336    -0.0541264859    0.19245233
C    0.9857465372    -2.857513387    -0.5422050246
C    2.3354415651    -3.1734162441    -0.4657817751
H    0.2353949115    -3.6114680099    -0.752082065
H    2.6355631297    -4.2055232722    -0.6083868106
C    -3.0730609982    -0.0173816054    -1.1105520149
C    -3.8879626954    0.7264491442    -0.2327382992
C    -3.3064644806    0.1782294587    -2.4881256741
C    -4.8684099314    1.6124341551    -0.692851768
C    -4.2777630541    1.0666567027    -2.9648618959
C    -5.0654600445    1.7890015293    -2.0650250564
H    -5.4791547514    2.1661606347    0.0184640189
H    -4.4236485303    1.1911921644    -4.0363808993
N    -0.344849809    0.8617091232    0.6013356806
N    0.5144798027    -1.6102469866    -0.3798820221
H    -2.7216032729    -0.3816896528    -3.2182483925
H    -5.8250483883    2.4773033908    -2.4285205938
H    -3.7430979201    0.6162139881    0.8395564321
C    1.8019016111    4.4343014487    -0.4894481018
C    4.7703737421    -2.5076742302    -0.1186938789
C    0.9577867203    5.1790973756    -1.5471332016
H    0.8268019308    4.5664330527    -2.446155004
H    -0.0347376959    5.4395307187    -1.165626055
H    1.4636876263    6.1074272078    -1.8353204062
C    1.9647864554    5.3226423231    0.76339092
H    0.998342653    5.6026540813    1.1943337541
H    2.5478967985    4.8094140813    1.5364540892
H    2.4918366054    6.2446645894    0.4938610889
C    3.1922247043    4.1489004464    -1.0761867165
H    3.8390626273    3.6327188538    -0.3575648855
H    3.1339904087    3.543877137    -1.9878947794
H    3.675530713    5.0960250861    -1.337396545
C    4.9821842165    -3.5389541998    1.0105602748
H    4.6608843114    -3.1341500219    1.9770445247
H    4.4246904986    -4.4629929999    0.82672342
H    6.0450835321    -3.795830444    1.0839063502
C    5.628166592    -1.2683543309    0.1773945061
H    5.5315388666    -0.5091247111    -0.607124112
H    5.3643029775    -0.8099266567    1.137249282
H    6.6823759581    -1.5603651795    0.2281445688
C    5.2236811646    -3.1143179471    -1.4644709593
H    4.6737524867    -4.0300709235    -1.7043715199
H    5.0753487797    -2.4034103117    -2.2853262835
H    6.2896819526    -3.364511031    -1.4176071391
O    -2.2626355206    -0.0601940369    2.5364765686
C    -1.7522900535    -1.1718847671    1.7385700799
C    -2.8416571274    -2.2421049143    1.8640254255
C    -3.3238908607    -2.0427962059    3.3107538164
C    -3.2745275459    -0.5208576694    3.4511725006
H    -2.4609979674    -3.2471838245    1.6683810644
H    -3.6667452421    -2.0540504279    1.168122357
H    -2.6267981843    -2.5177029482    4.011701413
H    -4.3248007089    -2.4464197627    3.4949630801
H    -3.015679843    -0.189138524    4.4645918602
H    -4.2344284853    -0.0620198625    3.1745493926
H    -0.9896751831    -0.1244217551    0.9380788289
Cl    -2.2138761032    -3.3248847233    -1.3616260788
H    -0.8424251248    -1.5531049936    2.2425878145

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).


