! TPSS D3BJ Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile)
%maxcore 6000

%pal nprocs 8 
end

%scf HFTyp UKS
end

*xyz 0 8
Cu            3.009807         8.216098         4.870640
Co            0.138766        10.325720         5.176702
Co            1.065852         8.590080         2.279733
N             4.835775         7.600886         5.521667
N             3.225466         9.452654         6.433837
N             3.380841        10.946925         8.083516
N             1.410715        10.993742         6.719033
N            -0.924067        11.930592         6.014835
O             1.206395         8.737469         4.311689
H             0.636350         7.993253         4.662995
C             5.581501         6.649037         4.944601
H             5.140285         6.154036         4.088154
C             6.844357         6.313113         5.422161
H             7.416337         5.538003         4.925633
C             7.344951         6.985908         6.536484
H             8.324979         6.743294         6.933064
C             6.574979         7.977413         7.135457
H             6.934819         8.523366         8.000148
C             5.320346         8.266435         6.598682
C             4.423668         9.293108         7.097965
C             4.538284        10.204543         8.125446
H             5.311346        10.392027         8.852957
C             2.595657        10.460315         7.025625
C             2.934883        11.991446         8.844966
H             3.577300        12.323175         9.649978
C             1.723400        12.540075         8.538647
H             1.359567        13.366391         9.132602
C             0.967878        12.023542         7.455398
C            -0.337138        12.563908         7.058940
C            -0.943663        13.650950         7.692089
H            -0.461001        14.147437         8.524429
C            -2.181953        14.092467         7.235667
H            -2.669517        14.935302         7.713466
C            -2.779218        13.438304         6.161378
H            -3.742423        13.749722         5.773761
C            -2.115537        12.360777         5.579213
H            -2.535676        11.813593         4.743610
C             1.999485         5.927110         3.177760
O             2.752431         6.366629         4.086864
O             1.175292         6.513206         2.442282
C             2.166561         4.394948         2.938517
F             3.371133         4.143448         2.356556
F             2.129599         3.702166         4.102794
F             1.213336         3.885445         2.131364
C             3.987367         9.216119         2.231732
O             4.075799         9.552695         3.431409
O             3.046665         8.633922         1.630256
C             5.225667         9.581895         1.359436
F             6.367429         9.073218         1.894090
F             5.143015         9.130797         0.088222
F             5.380693        10.933295         1.298063
C            -1.765146         9.033767         3.082610
O            -1.009955         8.346596         2.357875
O            -1.489879         9.909514         3.938969
C            -3.294644         8.788535         2.913462
F            -3.926938         9.931695         2.536682
F            -3.582649         7.845587         1.991947
F            -3.849160         8.392143         4.089065
C             1.204813        11.601565         2.651721
O             1.056302        10.625029         1.883304
O             1.057942        11.693165         3.896525
C             1.649196        12.938037         1.982675
F             0.758565        13.930848         2.240756
F             2.852004        13.338030         2.474506
F             1.773226        12.844065         0.641952
C            -0.862272         7.765915         6.414987
O            -0.660248         9.002466         6.598364
O            -0.451267         7.019599         5.506975
C            -1.767010         7.131180         7.516388
F            -1.235391         7.314302         8.754897
F            -2.999940         7.707339         7.521178
F            -1.946410         5.802619         7.349923
O             0.642325         8.411968         0.165372
H             0.897780         9.239032        -0.276151
H            -0.324403         8.363939         0.073922
*