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

Ni_COD_2

1 1
29       2.823490000      0.246504000     -0.036425000
26       6.692822000     -1.125043000     -1.285501000
15       3.851556000      0.878104000     -1.903335000
6        5.631435000      0.614759000     -1.609387000
6        6.286046000      0.639132000     -0.316845000
6        7.700300000      0.528419000     -0.533617000
1        8.444535000      0.489794000      0.248035000
6        7.924762000      0.427074000     -1.931742000
1        8.884022000      0.282776000     -2.409010000
6        6.663244000      0.477343000     -2.591978000
1        6.493593000      0.389468000     -3.655924000
6        5.404057000     -2.740922000     -1.138424000
1        4.334465000     -2.643758000     -1.051957000
6        6.314793000     -2.745148000     -0.042214000
1        6.050467000     -2.665179000      1.001989000
6        7.639769000     -2.821697000     -0.565644000
1        8.554591000     -2.805242000      0.010947000
6        7.546360000     -2.870008000     -1.990325000
1        8.379044000     -2.893229000     -2.679890000
6        6.164839000     -2.817348000     -2.344999000
1        5.762252000     -2.785567000     -3.347802000
8        6.535868000      0.895534000      2.023015000
6        5.675134000      0.659992000      1.006795000
7        4.442723000      0.447351000      1.319914000
6        4.325839000      0.561890000      2.787770000
6        5.832412000      0.612020000      3.263963000
1        5.988527000      1.470625000      3.920972000
1        3.858692000      1.523457020      3.009716000
6        3.750647000      2.659744000     -2.333642000
6        4.828191000      3.372932000     -2.887904000
1        5.772948000      2.876069000     -3.080662000
6        4.693420020      4.730445000     -3.179072000
1        5.532339020      5.272573000     -3.605791000
6        3.493828020      5.393062000     -2.904948000
1        3.401022020      6.455643000     -3.109916000
6        2.422454020      4.694010020     -2.344316000
1        1.508346020      5.197782020     -2.054330020
6        2.549022000      3.334306000     -2.067998000
1        1.705121000      2.815765020     -1.619082020
6        3.582789000     -0.024077000     -3.486051000
6        3.153131000     -1.357700000     -3.414004000
1        2.940722000     -1.794430000     -2.445737000
6        2.979337000     -2.111913000     -4.574150000
1        2.634927000     -3.138808000     -4.499920000
6        3.217052000     -1.532666000     -5.823907000
1        3.077272000     -2.114919000     -6.729877000
6        3.617218000     -0.196337000     -5.906069000
1        3.787105000      0.262595000     -6.875575000
6        3.799520000      0.557549000     -4.743345000
1        4.101249000      1.597652000     -4.816986000
6        3.490173980     -0.538091980      3.400165000
6        2.739754980     -0.278741980      4.553933980
6        3.482569000     -1.826620000      2.860862000
6        2.007763980     -1.296975980      5.166452000
6        2.749180000     -2.844480000      3.469999000
6        2.013457000     -2.586232980      4.629750000
1        2.725538960      0.727158020      4.963766980
1        4.037220000     -2.020503000      1.948067020
1        1.433182980     -1.083096980      6.065778980
1        2.753707000     -3.842808000      3.039539020
1        1.445661000     -3.379997980      5.106050000
6        6.388150980     -0.643379000      3.899912000
6        6.059672980     -0.937562000      5.229226000
6        7.190891000     -1.534054000      3.183606000
6        6.497708000     -2.119918000      5.820737000
6        7.634798000     -2.717994000      3.777409000
6        7.283754000     -3.017996000      5.093759000
1        5.442875980     -0.247524000      5.797917000
1        7.482094000     -1.293586000      2.167867000
1        6.231111000     -2.338552000      6.850382000
1        8.260385000     -3.401715000      3.210548000
1        7.628949000     -3.938098000      5.555482000
1       -1.106511000     -5.406410000     -4.897707000
6       -0.138310000     -3.948922000     -3.634917000
6       -0.574173000     -5.235063000     -3.966945000
6       -0.326454000     -6.297375000     -3.097228000
1       -0.665371000     -7.298210000     -3.346833000
6        0.347905000     -6.073886000     -1.894047000
1        0.526463000     -6.902569000     -1.213427000
1        2.553069000     -4.273179000     -0.389071000
6        1.506929000     -4.553815000     -0.249571000
1        1.452783000     -5.428409000      0.400337000
6        0.792883000     -4.791312000     -1.557360000
1        0.874754000     -2.723504000     -2.200335000
6        0.545718000     -3.728666000     -2.440320000
1       -0.330985000     -3.110969000     -4.296496000
8        0.831018000     -3.491741000      0.489960000
6        1.321020000     -2.257241000      0.396636000
6       -0.510604000     -1.664748020      2.082859000
1       -1.372453020     -1.014541020      2.214543000
1        0.069408980     -1.689405000      3.008569000
1       -0.889181000     -2.664478020      1.881160000
6        0.350551000     -1.196583000      0.907124000
7        1.085397980      0.074420000      1.061786000
6        0.714014960      0.882604000      1.997000000
1       -0.104148020      0.600550980      2.661347000
6        1.344763940      2.154070020      2.324825980
6        2.162166940      2.865868020      1.433739980
1        2.248392000      2.543551980      0.406043000
1        3.421721920      4.571400040      1.134561980
6        2.824529900      4.015117040      1.846881980
6        2.664759840      4.480377080      3.154368960
1        3.153049820      5.397422100      3.466071940
6        1.829652840      3.799408080      4.044296960
1        1.674665800      4.183908100      5.047708940
6        1.164103880      2.654746040      3.628303960
1        0.505869880      2.128686040      4.314438960
8        2.387189000     -2.000541000     -0.146030000
1       -0.311717000     -1.071566020      0.036610000
28      -3.469672980      1.626602980      0.028046980
15      -3.685620020     -0.030513000     -1.377833020
6       -6.075739020      1.080178980     -2.269806020
1       -5.765444020      1.940460960     -1.681756000
6       -3.621073000     -1.681305000     -0.533348020
6       -2.383904020     -0.538120000     -3.880852020
1       -3.344289020     -0.838901980     -4.283769040
6       -2.278130020     -0.103677020     -2.554148020
6       -5.240979020     -0.045696020     -2.336811020
6       -2.509454020     -2.536694000     -0.783854020
1       -1.779558020     -2.266968000     -1.536251020
6       -5.649986020     -1.166110020     -3.072718040
1       -5.034441020     -2.060409020     -3.090819040
6       -4.449631000     -3.304745000      1.100605000
6       -4.605641000     -2.073020000      0.375230000
6       -1.255371020     -0.547462000     -4.705451020
1       -1.355736000     -0.859271980     -5.742115020
6       -3.296997000     -4.122520000      0.868934000
6       -2.362515000     -3.724738000     -0.115771000
1       -1.516176000     -4.364209000     -0.336944000
6       -1.028493020      0.316373960     -2.067641020
1       -0.945759020      0.724757940     -1.065598000
6       -7.695639020     -0.027343020     -3.680124020
1       -8.651644020     -0.025442020     -4.194615020
6       -7.298304020      1.088528980     -2.942720000
1       -7.939749040      1.960316980     -2.879692000
6       -6.870157020     -1.151887020     -3.749001020
1       -7.188112020     -2.027678020     -4.303026040
6       -3.127415000     -5.326038000      1.605975000
1       -2.242045000     -5.927473000      1.417889000
6       -5.223670000     -4.938377000      2.740812000
1       -5.972760000     -5.266937000      3.454907000
6        0.098076980      0.277047960     -2.884569000
1        1.051083980      0.597698960     -2.482932000
6       -4.063443000     -5.724017000      2.530925000
1       -3.925911000     -6.643866000      3.091002000
6       -5.416599000     -3.770382000      2.038907000
1       -6.320470000     -3.193717000      2.198187000
6       -0.014312000     -0.149137020     -4.209115020
1        0.861755000     -0.158514000     -4.850917000
15      -4.652708960      0.910937000      1.765239000
6       -2.662724020      0.732534960      3.696691080
1       -2.329244020      1.678826980      3.280999140
6       -6.076018980     -0.140795980      1.198269000
6       -5.809721040      2.328458980      3.940892980
1       -5.573574120      1.464696940      4.553462960
6       -5.475510920      2.341067020      2.581032000
6       -3.789609000      0.086143980      3.156202020
6       -7.377190960      0.436759040      1.293875000
1       -7.512256960      1.355417040      1.851136980
6       -4.215575000     -1.126012040      3.703364000
1       -5.099317000     -1.612128040      3.318886960
6       -7.048216000     -1.960375980     -0.132308980
6       -5.911234000     -1.344040980      0.505952000
6       -6.442637040      3.432523980      4.517275960
1       -6.691094140      3.419577940      5.573633940
6       -8.331907000     -1.333332960     -0.057548980
6       -8.463031980     -0.135030960      0.685824000
1       -9.439712980      0.331445060      0.768774000
6       -5.791826780      3.469567060      1.804550020
1       -5.520751681      3.489489100      0.749802060
6       -2.381549020     -1.078665080      5.280168020
1       -1.827816040     -1.534874100      6.095564020
6       -1.975577020      0.155770940      4.764329060
1       -1.110716040      0.663398920      5.183791100
6       -3.501448020     -1.717932060      4.750419980
1       -3.830264020     -2.673235080      5.144575960
6       -9.445526000     -1.917935960     -0.717972980
1      -10.409099000     -1.420574960     -0.649747980
6       -8.044013020     -3.719934980     -1.498372980
1       -7.938445020     -4.644706980     -2.057785980
6       -6.425526800      4.568516060      2.379768020
1       -6.652783720      5.438702100      1.772701040
6       -9.307499020     -3.089623960     -1.424682980
1      -10.164480020     -3.531585960     -1.923675980
6       -6.946171020     -3.173732980     -0.873481980
1       -5.988218020     -3.670879980     -0.953747000
6       -6.748767940      4.551355020      3.739892980
1       -7.235492940      5.410466020      4.191288980
1       -3.288841241      4.025441800      1.851904319
6       -2.477608481      3.547031641      1.313446120
1       -1.526613641      3.427843902      1.839543040
8        0.263892020      4.788431060     -0.064214040
6       -2.485304641      3.497855780     -0.038820880
6       -2.669429860      3.016237960     -1.210467920
6       -2.292566940      3.270821000     -2.589923920
6       -1.062251940      3.907900020     -2.832579980
6       -0.643444000      4.126570020     -4.142178000
1        0.313304980      4.610899020     -4.322790040
6       -1.441324040      3.719699020     -5.217584960
1       -1.106809100      3.886919040     -6.237063980
1       -3.292973080      2.784348040     -5.809678880
6       -2.668415040      3.098779020     -4.976294920
6       -3.094254980      2.870957020     -3.669298900
1       -4.041424980      2.378954020     -3.482641860
1       -0.471725920      4.225295020     -1.976989000
6        0.202769860      5.349273120      1.060489920
8       -0.346437399      4.970374240      2.117994820
8        0.864407960      6.578888040      1.216881000
6        1.537286120      7.088266980      0.082132060
1        1.895446220      8.086634920      0.356795100
1        2.395180060      6.464789880     -0.203779880
1        0.874393200      7.166391080     -0.787304000

-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








