%mem=24GB
%NProcShared=12
#P B3LYP/GenECP SCRF(SMD,Solvent=THF) EmpiricalDispersion=GD3BJ 

Single Point of Geom

1 2
Ni    1.4760058078    -0.5090780546    0.6776353988
C    -0.9249380207    1.00471436    0.230387995
C    0.8445864834    2.4952061705    0.3583230746
C    -1.8098630873    2.0439434173    -0.0270451034
C    0.0090554709    3.5792918893    0.1133703668
H    1.9000596665    2.640627388    0.5362255681
C    -1.3567520418    3.3707316562    -0.1013570654
H    -2.8619048029    1.8296912073    -0.1626458972
H    0.4421884884    4.5706119792    0.0964298548
C    -1.3390214199    -0.4074695214    0.3705873055
C    -2.6418073853    -0.86559452    0.2172296898
C    -2.9492318782    -2.2247096199    0.3923522565
H    -3.4244255844    -0.1646553119    -0.0412913167
C    -0.6050689038    -2.5619560591    0.8609599924
C    -1.8897161626    -3.0741800805    0.7321085828
H    0.2387865898    -3.1984872113    1.1009816422
H    -2.0397679137    -4.1337710367    0.8903352561
C    1.8535410852    -1.4539068993    -0.9560652425
C    2.6151113769    -2.6163532687    -0.948213466
C    1.2534299056    -0.9731891106    -2.1154732214
C    2.7771467419    -3.3211462245    -2.1493972702
C    1.4247163616    -1.6856768218    -3.3075679402
C    2.1859413672    -2.8570650658    -3.3246983203
H    3.3734121639    -4.2295521466    -2.1555094167
H    0.9590048111    -1.3200466586    -4.2187997023
N    0.4037040449    1.232859216    0.3999727909
N    -0.3384708484    -1.262876368    0.6858924877
H    0.662972723    -0.0619556173    -2.1084863396
H    2.3177640012    -3.4053830347    -4.2528856162
H    3.0848893988    -2.9828294057    -0.0407616864
C    -2.3447494024    4.499689481    -0.3894631254
C    -4.3847117997    -2.7151192332    0.2049694049
C    -3.0237447655    4.232881911    -1.7507859968
H    -2.2849277848    4.2028568416    -2.5596466786
H    -3.5736566424    3.286024029    -1.7549916747
H    -3.7365489965    5.0356385939    -1.9694381677
C    -3.4131354094    4.5209043425    0.7259455526
H    -3.9704137454    3.5795426512    0.7749250119
H    -2.9551408629    4.6985154643    1.7054558548
H    -4.1303405347    5.3263004214    0.5323835589
C    -1.6541800661    5.87035541    -0.4419867594
H    -1.1752796119    6.1217493379    0.5108707446
H    -0.8961273632    5.9133251773    -1.2322145418
H    -2.3998896991    6.6435706115    -0.6535214679
C    -4.8297269134    -2.405935599    -1.2415694768
H    -4.8054222064    -1.33258628    -1.4562820435
H    -4.1856370741    -2.9145315933    -1.9677997511
H    -5.8573061609    -2.7549461723    -1.3923995657
C    -5.3027896444    -1.9721307965    1.1999254678
H    -4.9977432749    -2.1638294835    2.2347695747
H    -5.2936728036    -0.8897069164    1.0358500549
H    -6.3343482725    -2.3205370382    1.0776927295
C    -4.5153411628    -4.2261036688    0.4484927462
H    -3.8996995464    -4.8064874916    -0.247851972
H    -4.2327940119    -4.4994277792    1.4712293661
H    -5.5576348795    -4.5265675674    0.2999524822
O    3.6585984639    1.113924439    1.5301508026
C    3.5086164211    0.1361738848    0.5212099806
C    3.6955392732    0.8567025491    -0.8233594786
C    4.7571684128    1.9019928152    -0.4401211199
C    4.4125366947    2.2444559959    1.0133559837
H    4.3158151119    -0.6202222155    0.5853901171
H    2.7755822743    1.3362465474    -1.1641861491
H    4.0288045089    0.1713889976    -1.6026615923
H    4.730097334    2.7817166312    -1.0886160724
H    5.7571587498    1.4608961537    -0.5001483744
H    3.7910431525    3.141388444    1.104467485
H    5.2960779919    2.37158291    1.645888535
H    2.9874325955    -0.9094563093    1.4274017412
Cl    2.4765092108    -1.851481743    2.5669081564

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).


