%chk=/scratch/gsciortino/New_TS12_Supra_Iso3-2-TS.chk
%nprocshared=32
%mem=449GB
#p guess=read opt=(TS,CalcFC,NoEigenTest,ModRedundant) freq=NoRaman B3LYP gen pseudo=read Empiricaldispersion=GD3

Ni_COD_2

1 1
29       2.783736000      0.265617000     -0.086917000
26       6.690828000     -1.305827000     -0.998383000
15       3.823372000      0.498300000     -2.040962000
6        5.602553000      0.313500000     -1.684103000
6        6.246724000      0.614142000     -0.420625000
6        7.664339000      0.483879000     -0.604198000
1        8.403056000      0.618972000      0.171924000
6        7.900760000      0.098253000     -1.949902000
1        8.865600000     -0.126952000     -2.382566000
6        6.643510000     -0.010585000     -2.611151000
1        6.482796000     -0.323633000     -3.633457000
6        5.438877000     -2.886485000     -0.517109000
1        4.366820000     -2.800257000     -0.455486000
6        6.340806000     -2.636813000      0.557766000
1        6.066733000     -2.345499000      1.561185000
6        7.671051000     -2.789292000      0.065522000
1        8.580760000     -2.628729000      0.627892000
6        7.589775000     -3.139489000     -1.317120000
1        8.428207000     -3.286761000     -1.984032000
6        6.210331000     -3.196985000     -1.678499000
1        5.815033000     -3.387930000     -2.666425000
8        6.483260000      1.309049000      1.829830000
6        5.627282000      0.890416000      0.870439000
7        4.391184000      0.748596000      1.209111000
6        4.264461000      1.130298000      2.630426000
6        5.766885000      1.293754000      3.095580000
1        5.909733000      2.276565000      3.551326000
1        3.782228000      2.110751000      2.668721000
6        3.714375000      2.141099000     -2.849894000
6        4.734425000      2.650872000     -3.675757000
1        5.649819000      2.088258000     -3.825854000
6        4.580249000      3.886656000     -4.302836000
1        5.371122000      4.268121000     -4.943703000
6        3.418444000      4.636642000     -4.095685000
1        3.307822000      5.607456000     -4.571562000
6        2.412586000      4.150683000     -3.258326000
1        1.533463000      4.737131000     -3.023926000
6        2.556078000      2.904881000     -2.643277000
1        1.760160000      2.556944000     -1.990852000
6        3.569337000     -0.720951000     -3.402268000
6        3.197305000     -2.026916000     -3.048180000
1        3.021436000     -2.265119000     -2.006661000
6        3.033775000     -3.009953000     -4.023870000
1        2.739261000     -4.012394000     -3.730951000
6        3.217902000     -2.693256000     -5.372382000
1        3.084075000     -3.455384000     -6.134418000
6        3.556972000     -1.388382000     -5.737410000
1        3.684017000     -1.130938000     -6.784850000
6        3.732475000     -0.405218000     -4.759296000
1        3.983499000      0.606596000     -5.058754000
6        3.430728000      0.153729000      3.427346000
6        2.641859000      0.615485000      4.485829000
6        3.457015000     -1.216382000      3.145641000
6        1.901901000     -0.278802000      5.262727000
6        2.715117000     -2.111472000      3.915986000
6        1.939780000     -1.646411000      4.982289000
1        2.597691000      1.680996000      4.693189000
1        4.039771000     -1.571360000      2.304187000
1        1.297764000      0.092642000      6.085778000
1        2.744027000     -3.172987000      3.687049000
1        1.365531000     -2.344134000      5.584753000
6        6.321398000      0.214908000      3.997179000
6        5.968640000      0.212520000      5.352710000
6        7.153032000     -0.795770000      3.506580000
6        6.412733000     -0.803835000      6.196247000
6        7.600165000     -1.813436000      4.352823000
6        7.225837000     -1.824758000      5.696790000
1        5.331426000      0.999714000      5.745691000
1        7.462185000     -0.775601000      2.467955000
1        6.128000000     -0.796826000      7.244204000
1        8.246704000     -2.593118000      3.960371000
1        7.573782000     -2.615389000      6.354689000
1       -0.742967000     -6.233293000     -4.038974000
6        0.000511000     -4.529084000     -2.944304000
6       -0.275335000     -5.887274000     -3.122140000
6        0.049651000     -6.797501000     -2.115566000
1       -0.164577000     -7.853953000     -2.244836000
6        0.638928000     -6.350072000     -0.930704000
1        0.876149000     -7.061811000     -0.144023000
1        2.614461000     -4.257336000      0.407821000
6        1.562453000     -4.521862000      0.537249000
1        1.478177000     -5.275435000      1.321927000
6        0.925378000     -4.992848000     -0.748404000
1        0.815829000     -3.027565000     -1.656298000
6        0.603768000     -4.085155000     -1.768176000
1       -0.248505000     -3.807158000     -3.714952000
8        0.844990000     -3.361591000      1.048977000
6        1.328330000     -2.152819000      0.765991000
6       -0.571811000     -1.317262000      2.253174000
1       -1.450732000     -0.673287000      2.243574000
1       -0.026961000     -1.167849000      3.187138000
1       -0.927411000     -2.344531000      2.214363000
6        0.324423000     -1.038806000      1.042264000
7        1.031239000      0.256841000      0.997622000
6        0.596227000      1.201320000      1.763415000
1       -0.247776000      1.006211000      2.423636000
6        1.172897000      2.530210000      1.916821000
6        2.073815000      3.111212000      1.009647000
1        2.289918000      2.621690000      0.070016000
1        3.346168000      4.780356000      0.578470000
6        2.673349000      4.330379000      1.299697000
6        2.358113000      5.005025000      2.481956000
1        2.795473000      5.977749000      2.679906000
6        1.439787000      4.455231000      3.379998000
1        1.169147000      4.994093000      4.282066000
6        0.844751000      3.232896000      3.093278000
1        0.129626000      2.801974000      3.788648000
8        2.416586000     -1.975396000      0.236978000
1       -0.305972000     -1.082740000      0.141173000
28      -3.442712000      1.621964000     -0.186681000
15      -3.652702000     -0.212689000     -1.348910000
6       -6.046380000      0.802395000     -2.329383000
1       -5.714135000      1.722159000     -1.855546000
6       -3.565442000     -1.746136000     -0.306326000
6       -2.359769000     -1.133764000     -3.733802000
1       -3.320853000     -1.498948000     -4.078216000
6       -2.256255000     -0.453800000     -2.515053000
6       -5.226930000     -0.336160000     -2.270854000
6       -2.461310000     -2.629274000     -0.470965000
1       -1.747351000     -2.457507000     -1.265536000
6       -5.665595000     -1.531249000     -2.858990000
1       -5.066107000     -2.432337000     -2.774166000
6       -4.356183000     -3.152608000      1.537839000
6       -4.530561000     -2.022622000      0.664722000
6       -1.225905000     -1.320714000     -4.528950000
1       -1.319874000     -1.831228000     -5.483124000
6       -3.209183000     -3.995906000      1.384151000
6       -2.298000000     -3.726350000      0.336627000
1       -1.458323000     -4.392153000      0.176912000
6       -1.006706000      0.043585000     -2.111366000
1       -0.923326000      0.629802000     -1.200285000
6       -7.703539000     -0.440263000     -3.571967000
1       -8.666322000     -0.483994000     -4.071746000
6       -7.278254000      0.750757000     -2.979366000
1       -7.905868000      1.636018000     -3.016291000
6       -6.896878000     -1.578811000     -3.511542000
1       -7.237370000     -2.511078000     -3.950323000
6       -3.023868000     -5.101901000      2.257344000
1       -2.143020000     -5.724215000      2.123684000
6       -5.096555000     -4.574845000      3.378487000
1       -5.831744000     -4.813928000      4.140943000
6        0.123809000     -0.165269000     -2.894833000
1        1.076061000      0.223479000     -2.557731000
6       -3.941174000     -5.383369000      3.241852000
1       -3.793238000     -6.230299000      3.904819000
6       -5.303611000     -3.499244000      2.544949000
1       -6.205909000     -2.907907000      2.649926000
6        0.019805000     -0.849610000     -4.108265000
1        0.901824000     -0.999407000     -4.721612000
15      -4.629084000      1.134660000      1.633646000
6       -2.663463000      1.270609000      3.599093000
1       -2.353993000      2.167934000      3.071540000
6       -6.034513000     -0.021636000      1.236378000
6       -5.828952000      2.841445000      3.568483000
1       -5.545585000      2.103955000      4.312743000
6       -5.489863000      2.649880000      2.221937000
6       -3.768083000      0.532602000      3.136695000
6       -7.352236000      0.521129000      1.286793000
1       -7.512177000      1.497295000      1.723943000
6       -4.164161000     -0.613722000      3.831671000
1       -5.032040000     -1.169880000      3.505651000
6       -6.970618000     -2.027205000      0.171116000
6       -5.846903000     -1.302471000      0.709753000
6       -6.532351000      3.983152000      3.956715000
1       -6.786482000      4.128063000      5.002462000
6       -8.273156000     -1.434742000      0.189136000
6       -8.430992000     -0.160165000      0.782704000
1       -9.422513000      0.281697000      0.831110000
6       -5.863273000      3.615429000      1.272215000
1       -5.589688000      3.477524000      0.228612000
6       -2.340150000     -0.323269000      5.392682000
1       -1.778802000     -0.660543000      6.258841000
6       -1.963956000      0.848331000      4.728116000
1       -1.112992000      1.420883000      5.084139000
6       -3.442156000     -1.051083000      4.944343000
1       -3.748052000     -1.959143000      5.455008000
6       -9.373482000     -2.129220000     -0.381596000
1      -10.352987000     -1.659763000     -0.357684000
6       -7.921402000     -3.964475000     -0.970364000
1       -7.789063000     -4.942634000     -1.423274000
6       -6.575597000      4.748531000      1.661770000
1       -6.861614000      5.488093000      0.920108000
6       -9.205020000     -3.369266000     -0.951601000
1      -10.051005000     -3.893652000     -1.385323000
6       -6.837440000     -3.315334000     -0.425035000
1       -5.864414000     -3.787886000     -0.463994000
6       -6.910748000      4.933394000      3.005986000
1       -7.460695000      5.818160000      3.311418000
1       -3.213167000      4.291058000      1.257875000
6       -2.418596000      3.725241000      0.782091000
1       -1.492041000      3.595785000      1.328322000
8        0.356378000      4.730232000     -0.961869000
6       -2.459956000      3.450744000     -0.540780000
6       -2.675591000      2.811479000     -1.628305000
6       -2.342211000      2.862950000     -3.041075000
6       -1.129728000      3.475112000     -3.415370000
6       -0.752281000      3.495553000     -4.755850000
1        0.188313000      3.959276000     -5.037577000
6       -1.568629000      2.916794000     -5.732077000
1       -1.265270000      2.931566000     -6.775133000
1       -3.420357000      1.878805000     -6.119421000
6       -2.778851000      2.323874000     -5.364318000
6       -3.164883000      2.295134000     -4.025999000
1       -4.099996000      1.827271000     -3.742218000
1       -0.520986000      3.927842000     -2.636451000
6        0.248979000      5.543767000     -0.006743000
8       -0.472087000      5.503006000      1.010413000
8        1.087072000      6.675852000     -0.023345000
6        1.915086000      6.837854000     -1.159498000
1        2.460943000      7.776204000     -1.016351000
1        2.634241000      6.016124000     -1.274145000
1        1.332752000      6.899327000     -2.088320000

B 190 207 B

-H P N O C 0
6-31g(d,p)
****
-Cu 0
SDD
F 1 1.0
3.525 1.0
****
-Fe 0
SDD
F 1 1.0
2.462 1.0
****
-Ni 0
SDD
F 1 1.0
3.130 1.0
****

Cu Ni Fe 0
SDD




