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

Single Point of Geom

0 1
Ni    -1.8895859795    0.3529210711    -0.5246702073
C    -0.7596857703    -1.9678048202    0.8819064329
C    -2.5399662283    -2.3184706755    -0.559262296
C    -0.4381685803    -3.3309407781    0.8304290644
C    -2.2567838888    -3.671551125    -0.6652088311
H    -3.3716416891    -1.8756683522    -1.0932496127
C    -1.1607065127    -4.2156476437    0.0244712121
H    0.3819672815    -3.6862382848    1.4395627488
H    -2.8888945184    -4.2868449253    -1.2951156433
C    0.0398026328    -1.0423806305    1.7242110596
C    1.4160376903    -1.2581084302    1.8993508673
C    2.1637776526    -0.4055644194    2.7191366699
H    1.8944250078    -2.0743988721    1.3744823089
C    0.0914139082    0.7895045264    3.0938172301
C    1.458334412    0.646545565    3.3293951417
H    -0.4617449092    1.5978663819    3.562371324
H    1.9615258874    1.3550445051    3.9787419138
C    -3.6993232382    0.6410979827    -0.0408810805
C    -4.2371968181    0.1395171042    1.162698318
C    -4.5642106481    1.4101933451    -0.8441860753
C    -5.5599046202    0.3900625322    1.5449165621
C    -5.8916530769    1.6571081726    -0.4773103881
C    -6.3974970232    1.1478541348    0.7222160485
H    -5.9371601042    -0.0073144296    2.4859539905
H    -6.5321711827    2.2521503704    -1.1265221473
N    -1.7859793405    -1.4613336541    0.1630194216
N    -0.6186859311    -0.0283353589    2.3063001026
H    -4.1763700823    1.8296014417    -1.768878381
H    -7.4277608214    1.3407277626    1.0126085416
H    -3.6077544336    -0.4518521929    1.8245312242
C    -0.793879491    -5.6914103365    -0.1310713011
C    3.6735199237    -0.5645918827    2.9315279544
C    0.4151500694    -6.0829416701    0.7318979379
H    1.3104763974    -5.5105382905    0.4622469676
H    0.2187627833    -5.9330374007    1.7994204533
H    0.6418775898    -7.1436198547    0.5807717594
C    -1.9991186637    -6.5656785691    0.275533392
H    -2.2746372655    -6.3902117322    1.3215765449
H    -2.8777513593    -6.3650936042    -0.345815268
H    -1.7430893558    -7.6252983582    0.1627413216
C    -0.4457392867    -5.9504534832    -1.6143957907
H    -1.2842499952    -5.7124740647    -2.277070142
H    0.4188971927    -5.3496925691    -1.9244729127
H    -0.1904194835    -7.0066200807    -1.7586827711
C    4.3998033267    0.6553600776    2.3206910197
H    4.3082289717    0.6556454317    1.2270546661
H    4.0149462398    1.6024119641    2.7159490931
H    5.4704691707    0.6087184253    2.5503677968
C    4.2227793123    -1.8362799252    2.2661967397
H    3.7487868143    -2.7396604306    2.6669661021
H    4.0805627789    -1.820312898    1.1797913823
H    5.2987416051    -1.9107771536    2.4568344952
C    3.9687012391    -0.6305542775    4.4451161519
H    3.6618203693    0.2844250544    4.9620570451
H    3.4465185116    -1.475008948    4.9091426775
H    5.0443376092    -0.7627463842    4.6078343566
P    -0.3125151749    1.3401382621    -2.2530330599
O    -0.0042637191    0.3266836054    -1.0293827571
O    -0.192251123    0.5476074165    -3.5786491755
O    -1.7903571661    1.7443082636    -1.8255852869
O    0.6691775895    2.5332717697    -2.223366902
O    0.7350400931    3.8061940259    1.1581839505
C    -0.5025039769    4.1123223023    0.481343764
C    -1.5690350269    3.7913480714    1.5189015029
C    -0.9215563178    4.3141828049    2.8176650114
C    0.5965530554    4.2596223715    2.5153938587
H    -0.5166573786    5.1812775267    0.2123531398
H    -1.7246103735    2.708390363    1.5575899849
H    -2.5299478836    4.2659061941    1.2987622248
H    -1.1916778595    3.7138340355    3.6912691518
H    -1.2302240496    5.3455827603    3.016360456
H    1.1413907078    3.5573527601    3.1528056641
H    1.0597500605    5.2506768361    2.6195395406
H    -0.5478714431    3.5132220571    -0.4274944654
K    0.8249300973    -1.6715164148    -2.439938197
K    2.0061239832    1.789725042    -0.0885285915
Cl    3.5387341939    -0.1616283319    -2.1796750957
K    2.1166326546    1.7045403651    -4.2242173896

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).



