! TPSS D3BJ Freq def2-TZVPP def2/J RIJCOSX TightSCF defgrid3 CPCM(Acetonitrile)
%maxcore 60000

%pal nprocs 16 
end

%scf HFTyp UKS
end

*xyz 0 7
Ni           11.871575         7.189821        10.510311
Ni           11.396914        10.665580         9.539371
Ni           11.512354         9.650411        12.796770
O            11.968385         9.203996        10.868009
H            12.935627         9.393567        10.835395
O             9.960916         7.004135        11.248004
O            10.157203         8.164606        13.199087
O            12.742196         6.638286        12.293790
O            13.060474         8.521608        13.534414
O            13.268575        10.761152         8.608658
O            14.594064         9.809500        10.191968
O            12.143910        12.140324        10.798072
O            12.765616        11.270657        12.809242
O             9.473906        10.708944        10.274126
O             9.873446        10.853847        12.512509
N            11.756529         5.160032        10.003530
N            11.100273         7.325835         8.631394
N            10.690520         9.578586         7.909220
N            10.795785        12.181760         8.265917
N            10.167601         7.622145         6.622724
C            12.121765         4.128055        10.776307
H            12.541675         4.389602        11.740367
C            11.971474         2.804713        10.370819
H            12.280966         2.001745        11.030019
C            11.421994         2.542649         9.116177
H            11.292087         1.522386         8.771199
C            11.040426         3.608725         8.308646
H            10.609657         3.442865         7.327612
C            11.221433         4.908651         8.784825
C            10.859223         6.103971         8.040167
C            10.284893         6.264805         6.796387
H             9.957788         5.563770         6.045616
C            10.677533         8.247778         7.777008
C             9.675445         8.369934         5.591662
H             9.299382         7.834672         4.729605
C             9.691941         9.727776         5.720415
H             9.307856        10.332951         4.912079
C            10.207480        10.320465         6.900880
C            10.247179        11.775357         7.098249
C             9.756388        12.689966         6.163311
H             9.317588        12.352544         5.232998
C             9.834326        14.050860         6.444464
H             9.457389        14.776399         5.731833
C            10.398956        14.459877         7.648706
H            10.479409        15.508959         7.909440
C            10.868382        13.490498         8.533106
H            11.318254        13.751073         9.483101
C             9.612804         7.373861        12.395822
C            13.224157         7.315774        13.231122
C            14.364908        10.467810         9.148903
C            12.729343        12.139268        11.905500
C             9.186391        10.955420        11.471527
C             8.271164         6.736589        12.869056
F             7.944002         7.068036        14.136184
F             8.322903         5.380459        12.805010
F             7.246562         7.137176        12.068017
C             7.725542        11.464986        11.661851
F             7.499351        12.582503        10.921789
F             7.430684        11.764843        12.944545
F             6.833569        10.524103        11.250080
C            14.185380         6.504157        14.151834
F            14.650363         7.220965        15.196920
F            15.263148         6.064457        13.449015
F            13.561547         5.407829        14.657100
C            15.599850        11.009943         8.362270
F            16.772284        10.753605         8.981598
F            15.519986        12.354768         8.187178
F            15.664707        10.447169         7.124681
C            13.548951        13.438014        12.173551
F            14.554796        13.560556        11.266391
F            12.765225        14.541289        12.054588
F            14.107516        13.470109        13.401934
O            11.255787        10.162703        14.884375
H            11.662618        11.042260        14.965492
H            11.872166         9.570092        15.347899
O            13.878100         7.192311         9.749953
H            14.267773         8.087155         9.901437
H            13.847236         7.098151         8.783714
*