! B3LYP D3BJ def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile)
%maxcore 3200

%pal nprocs 16 
end

%scf HFTyp UKS
end

*xyz 0 6
Cu           11.049030         4.775883        18.080390
Ni            9.591396         8.041828        18.143038
Ni            8.278159         5.131342        19.406693
N             9.331394         9.971147        17.470035
N            10.775146         8.039041        16.448148
N            11.545053         5.766884        16.452007
N            12.087954         7.043466        14.709386
N            12.117409         3.327923        17.158276
C             8.604454        10.911754        18.081724
H             8.088191        10.596354        18.980596
C             8.515294        12.215797        17.596512
H             7.912083        12.945397        18.124503
C             9.210603        12.549794        16.438202
H             9.167484        13.555664        16.034976
C             9.969038        11.572566        15.799047
H            10.522985        11.812466        14.899960
C            10.008417        10.286637        16.340901
C            10.769506         9.180730        15.744988
C            11.439889         9.285934        14.500707
H            11.430500        10.207996        13.937188
C            12.097626         8.204898        13.988557
H            12.627339         8.194156        13.045007
C            11.417489         6.985841        15.941137
C            12.644999         5.806603        14.471088
H            13.220363         5.600382        13.583175
C            12.302185         5.036561        15.559873
C            12.604317         3.667996        15.937900
C            13.326266         2.764405        15.160754
H            13.702096         3.063049        14.188773
C            13.549980         1.484943        15.660078
H            14.108510         0.762417        15.074849
C            13.050132         1.144373        16.916146
H            13.204619         0.158198        17.337807
C            12.336029         2.096097        17.637027
H            11.924782         1.886318        18.616888
O             9.933172         6.169104        18.875361
H            10.389968         6.436681        19.726271
O            11.367513         3.908814        19.842237
O             9.342549         4.136057        20.867170
C            10.538630         3.794368        20.789102
C            11.154088         3.115301        22.049649
F            11.661948         1.894679        21.742229
F            10.255417         2.945135        23.039336
F            12.172383         3.865446        22.543848
O             6.948485         5.893698        18.047234
O             8.086530         7.466427        16.853171
C             7.155811         6.659210        17.076189
C             6.092455         6.542075        15.941949
F             6.356372         5.442295        15.180339
F             6.084487         7.610219        15.114553
F             4.838679         6.398247        16.432285
O             8.315546         8.421955        19.723022
O             7.732642         6.499848        20.813284
C             7.829800         7.739924        20.657078
C             7.265757         8.613705        21.819750
F             6.357265         9.512225        21.358415
F             6.662388         7.889809        22.785784
F             8.267281         9.321829        22.407953
O            11.145802         8.801342        19.308890
O            11.195567         7.227010        20.950758
C            11.492629         8.317936        20.424122
C            12.416608         9.277462        21.237225
F            13.481503         9.690243        20.500704
F            12.903480         8.711017        22.363350
F            11.732513        10.394352        21.611683
O             8.887996         3.814920        17.921586
O             7.059855         2.484623        17.762814
C             8.141687         2.949596        17.366594
C             8.689064         2.393987        16.015415
F             9.371233         3.327376        15.309244
F             9.540043         1.354817        16.241729
F             7.698072         1.933580        15.220167
O             6.642201         3.929829        19.965410
H             5.846735         4.473977        19.846155
H             6.645200         3.301716        19.186197
*