%nprocshared=32
%mem=449GB
#p opt=(TS,Cartes,CalcFC,NoEigenTest) freq=NoRaman B3LYP gen pseudo=read Empiricaldispersion=GD3

Ni_COD_2

1 1
29       3.876005000     -0.491596000     -0.533770000
26       7.250223000      1.022306000      1.347180000
15       5.918732000     -1.353484000     -0.762721000
6        7.076445000      0.010374000     -0.430385000
6        6.764171000      1.416603000     -0.605852000
6        7.927741000      2.177066000     -0.247389000
1        7.987210000      3.255386000     -0.249028000
6        8.943506000      1.266680000      0.145457000
1        9.922773000      1.534644000      0.517077000
6        8.429328000     -0.056860000      0.029510000
1        8.947686000     -0.967516000      0.292721000
6        5.755979000      0.390674000      2.640208000
1        4.897613000     -0.188804000      2.332311000
6        5.826132000      1.815015000      2.638003000
1        5.033479000      2.485325000      2.339858000
6        7.136531000      2.199055000      3.051410000
1        7.513744000      3.210652000      3.115668000
6        7.879034000      1.007725000      3.315901000
1        8.918130000      0.959916000      3.611738000
6        7.027120000     -0.109142000      3.060124000
1        7.306191000     -1.152115000      3.117611000
8        5.564488000      3.331337000     -1.311022000
6        5.490800000      2.024279000     -0.970276000
7        4.316414000      1.488384000     -0.969926000
6        3.341208000      2.521475000     -1.365879000
6        4.205849000      3.848153000     -1.354773000
1        4.097636000      4.379391000     -2.303336000
1        3.021589000      2.314605000     -2.395207000
6        6.375641000     -1.918931000     -2.447479000
6        7.415518000     -1.352257000     -3.196465000
1        8.043144000     -0.580590000     -2.762010000
6        7.643749000     -1.772764000     -4.509495000
1        8.450399000     -1.326660000     -5.084075000
6        6.840925000     -2.760839000     -5.080216000
1        7.016849000     -3.081340000     -6.102776000
6        5.805064000     -3.332975000     -4.336212000
1        5.166509000     -4.089585000     -4.781220000
6        5.570171000     -2.911379000     -3.030271000
1        4.742442000     -3.332618000     -2.466648000
6        6.493352000     -2.692570000      0.349398000
6        5.723648000     -2.966455000      1.489868000
1        4.805839000     -2.410596000      1.655909000
6        6.138775000     -3.940761000      2.399539000
1        5.540149000     -4.146945000      3.282213000
6        7.316865000     -4.655302000      2.168992000
1        7.638379000     -5.415812000      2.874414000
6        8.074638000     -4.403373000      1.021209000
1        8.981934000     -4.969991000      0.833385000
6        7.663693000     -3.428745000      0.111331000
1        8.243849000     -3.246238000     -0.788998000
6        2.126785000      2.549193000     -0.472242000
6        0.905358000      3.008583000     -0.972755000
6        2.230451000      2.212349000      0.880974000
6       -0.188972000      3.173230000     -0.122999000
6        1.137365000      2.364276000      1.730239000
6       -0.069670000      2.858034000      1.231989000
1        0.811369000      3.246206000     -2.029001000
1        3.160620000      1.808970000      1.259884000
1       -1.129117000      3.545805000     -0.512887000
1        1.228242000      2.098979000      2.775665000
1       -0.916225000      2.984650000      1.896939000
6        3.975473000      4.791805000     -0.195839000
6        2.866707000      5.646425000     -0.218667000
6        4.822374000      4.803139000      0.916677000
6        2.589263000      6.472771000      0.868490000
6        4.546790000      5.634519000      2.004409000
6        3.426259000      6.465306000      1.987214000
1        2.205697000      5.649533000     -1.080481000
1        5.702394000      4.170767000      0.927609000
1        1.721100000      7.124432000      0.841308000
1        5.212053000      5.633590000      2.863193000
1        3.211130000      7.110436000      2.833711000
1       -0.973408000      2.549530000      5.317490000
6       -0.990905000      0.763600000      4.103954000
6       -0.405035000      1.693585000      4.965850000
6        0.922493000      1.520698000      5.365550000
1        1.391753000      2.243926000      6.025788000
6        1.655853000      0.425682000      4.903019000
1        2.693918000      0.306260000      5.203662000
1        1.649996000     -2.571464000      4.324837000
6        1.859251000     -1.741504000      3.642250000
1        2.931296000     -1.530240000      3.665598000
6        1.068167000     -0.517072000      4.051309000
1       -0.729970000     -1.053058000      2.986301000
6       -0.263340000     -0.340115000      3.655166000
1       -2.018710000      0.898287000      3.777908000
8        1.488066000     -2.258248000      2.351792000
6        2.079989000     -1.700978000      1.259950000
6        0.888172000     -3.532686000     -0.081212000
1        0.556721000     -3.860014000      0.901147000
1        1.551991000     -4.304368000     -0.495428000
1       -0.002098000     -3.483377000     -0.718751000
6        1.607752000     -2.212886000      0.002778000
7        2.242253000     -1.674802000     -1.114070000
6        1.968083000     -2.136020000     -2.304532000
1        1.269856000     -2.967629000     -2.410536000
6        2.505119000     -1.640400000     -3.565373000
6        3.287376000     -0.477125000     -3.693016000
1        3.534810000      0.096575000     -2.809921000
1        4.376907000      0.823834000     -5.005162000
6        3.762151000     -0.069146000     -4.934740000
6        3.460871000     -0.803080000     -6.086767000
1        3.835508000     -0.483198000     -7.054232000
6        2.676559000     -1.955092000     -5.980370000
1        2.435846000     -2.534374000     -6.866945000
6        2.206438000     -2.367291000     -4.735776000
1        1.604687000     -3.270420000     -4.660754000
28      -3.235810000     -0.890344000      0.229180000
15      -5.277846000     -1.092269000      0.981773000
6       -5.810937000     -2.957080000     -1.015731000
1       -4.738015000     -2.910877000     -1.182153000
6       -6.127683000      0.553485000      1.041754000
6       -6.314166000     -2.547796000      3.228229000
1       -7.138542000     -2.870700000      2.602869000
6       -5.320250000     -1.705544000      2.714740000
6       -6.380438000     -2.174303000     -0.000102000
6       -6.255465000      1.205340000      2.299671000
1       -5.993897000      0.671736000      3.205675000
6       -7.770017000     -2.201910000      0.192104000
1       -8.228078000     -1.562084000      0.940246000
6       -6.959910000      2.581557000     -0.051574000
6       -6.475997000      1.231898000     -0.129043000
6       -6.231022000     -3.008058000      4.544064000
1       -7.000003000     -3.671382000      4.928767000
6       -7.059797000      3.226093000      1.223620000
6       -6.703673000      2.500228000      2.386595000
1       -6.793675000      2.981557000      3.356871000
6       -4.246257000     -1.336001000      3.540744000
1       -3.448290000     -0.726016000      3.129014000
6       -7.997965000     -3.793136000     -1.614456000
1       -8.627892000     -4.412454000     -2.245582000
6       -6.616980000     -3.763689000     -1.818430000
1       -6.168767000     -4.358307000     -2.608681000
6       -8.572484000     -3.013473000     -0.608093000
1       -9.648129000     -3.016202000     -0.464083000
6       -7.510261000      4.571184000      1.294932000
1       -7.577830000      5.045909000      2.270121000
6       -7.767789000      4.625662000     -1.106630000
1       -8.044591000      5.172421000     -2.003129000
6       -4.169128000     -1.786275000      4.855685000
1       -3.323507000     -1.497724000      5.472801000
6       -7.858615000      5.259325000      0.155709000
1       -8.205671000      6.286106000      0.221056000
6       -7.328749000      3.325115000     -1.208490000
1       -7.256505000      2.856630000     -2.182570000
6       -5.163469000     -2.628790000      5.359299000
1       -5.100208000     -2.997113000      6.378810000
15      -3.562236000      0.719903000     -1.263935000
6       -3.427481000      2.658273000      0.711278000
1       -3.156886000      1.816160000      1.341525000
6       -5.166488000      0.412448000     -2.144916000
6       -1.659768000      1.812303000     -3.131321000
1       -1.969782000      2.805915000     -2.829703000
6       -2.272621000      0.681844000     -2.577387000
6       -3.671920000      2.438536000     -0.651604000
6       -5.143932000     -0.189544000     -3.432780000
1       -4.200166000     -0.312784000     -3.950006000
6       -4.044289000      3.517426000     -1.467174000
1       -4.283685000      3.350934000     -2.513271000
6       -7.604488000      0.171022000     -2.115693000
6       -6.384537000      0.590503000     -1.484733000
6       -0.623887000      1.669118000     -4.059978000
1       -0.152573000      2.555831000     -4.474706000
6       -7.554523000     -0.466708000     -3.396984000
6       -6.299429000     -0.624217000     -4.033943000
1       -6.260902000     -1.089620000     -5.015296000
6       -1.829386000     -0.593192000     -2.976883000
1       -2.273955000     -1.476875000     -2.524243000
6       -3.896238000      5.011568000      0.429113000
1       -3.992502000      6.008245000      0.848463000
6       -3.542805000      3.938429000      1.249944000
1       -3.364203000      4.097040000      2.309176000
6       -4.145032000      4.800147000     -0.929206000
1       -4.444084000      5.628872000     -1.563106000
6       -8.757581000     -0.918839000     -4.001977000
1       -8.700671000     -1.406075000     -4.971622000
6      -10.027957000     -0.096539000     -2.119173000
1      -10.988158000      0.047067000     -1.632647000
6       -0.808227000     -0.731347000     -3.912970000
1       -0.471176000     -1.718756000     -4.208030000
6       -9.970864000     -0.738879000     -3.379133000
1      -10.885466000     -1.084019000     -3.851679000
6       -8.878273000      0.342805000     -1.502990000
1       -8.938560000      0.823221000     -0.534022000
6       -0.192717000      0.402105000     -4.453034000
1        0.624929000      0.287811000     -5.157843000
1       -0.178767000     -0.632558000     -0.955632000
6       -0.328173000     -0.764787000      0.110503000
1        0.103275000      0.001385000      0.750068000
6       -1.355197000     -1.538320000      0.566268000
6       -2.275948000     -2.300043000      1.055976000
6       -2.432547000     -3.522932000      1.831158000
6       -1.453699000     -3.910977000      2.766370000
6       -1.632347000     -5.052080000      3.544741000
1       -0.869827000     -5.336919000      4.264294000
6       -2.785612000     -5.828472000      3.403137000
1       -2.924993000     -6.715545000      4.013903000
1       -4.657344000     -6.055456000      2.354613000
6       -3.757873000     -5.458135000      2.471045000
6       -3.584629000     -4.315157000      1.694508000
1       -4.345215000     -4.024600000      0.979726000
1       -0.556803000     -3.312675000      2.870486000
8        2.941236000     -0.805919000      1.401542000

-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





