! TPSS D3BJ TightOpt Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile)
%maxcore 3100

%pal nprocs 16 
end

%scf HFTyp UKS
end

*xyz 0 3
O             0.807261         1.476712         9.171245
O             2.658947         7.216681         7.202262
C             2.188920         6.691703         6.190049
O             2.695672         1.999087         7.990124
O             1.943831         5.476086         5.901056
C             1.961328         1.310203         8.769340
C             2.729564         0.034166         9.264989
C             1.794666         7.629955         4.995024
F             3.082831        -0.772487         8.223512
F             1.999295        -0.723677        10.117340
F             3.881429         0.361669         9.916759
F             0.466135         7.535418         4.701998
F             2.049290         8.936775         5.242331
F             2.472261         7.304753         3.857262
Ni            2.267178         3.785972         7.043834
C             1.023565         5.080579         9.669077
N             1.477864         4.615672         8.715540
C             5.213258         4.696583         7.891116
N             4.145732         4.380456         7.586341
C             3.517833         2.461055         4.393753
N             3.067473         2.937481         5.344186
C            -0.623527         2.825412         6.072824
N             0.417471         3.166216         6.437046
C            -1.932224         2.389932         5.625156
H            -2.582078         3.259608         5.496569
H            -1.835232         1.863745         4.671821
H            -2.365241         1.717625         6.370756
C             0.450906         5.663917        10.866420
H            -0.125676         4.904406        11.401321
H             1.252798         6.034051        11.510706
H            -0.205452         6.493205        10.589467
C             6.550473         5.105361         8.275336
H             6.880561         4.513611         9.133215
H             7.235142         4.946289         7.438020
H             6.542647         6.165183         8.543948
C             4.084842         1.862219         3.200640
H             4.689136         2.604645         2.672627
H             4.713458         1.013513         3.482801
H             3.278625         1.517524         2.547712
*