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

Ni_COD_2

1 1
29       3.789196000     -0.434600000      0.179557000
26       6.634399000      2.609221000     -0.150690000
15       3.572856000      1.617434000      0.959249000
6        5.262799000      2.212511000      1.321059000
6        6.443601000      1.370996000      1.461387000
6        7.577567000      2.226514000      1.663479000
1        8.596073000      1.884487000      1.771915000
6        7.125672000      3.570816000      1.644316000
1        7.750322000      4.449826000      1.721262000
6        5.717228000      3.566675000      1.440567000
1        5.097464000      4.443340000      1.332432000
6        5.824986000      2.017730000     -1.966185000
1        4.924732000      1.429314000     -2.064453000
6        7.137972000      1.484813000     -1.822472000
1        7.392030000      0.435494000     -1.791933000
6        8.047033000      2.573543000     -1.665483000
1        9.112606000      2.494679000     -1.498225000
6        7.291679000      3.785463000     -1.716814000
1        7.686279000      4.784717000     -1.592752000
6        5.917722000      3.442409000     -1.899786000
1        5.083989000      4.129658000     -1.932193000
8        7.753892000     -0.596865000      1.708192000
6        6.569116000     -0.072398000      1.304528000
7        5.714203000     -0.894987000      0.806651000
6        6.289008000     -2.250977000      0.913120000
6        7.808847000     -1.958420000      1.189659000
1        8.172143000     -2.589594000      2.003803000
1        5.867621000     -2.708019000      1.815346000
6        2.653425000      1.720122000      2.544556000
6        3.258366000      1.943759000      3.787954000
1        4.317660000      2.177675000      3.843199000
6        2.498817000      1.859899000      4.959860000
1        2.972985000      2.037902000      5.920939000
6        1.139064000      1.546716000      4.898168000
1        0.557145000      1.472283000      5.812371000
6        0.530301000      1.321536000      3.658096000
1       -0.519151000      1.054888000      3.583915000
6        1.283543000      1.410233000      2.489209000
1        0.808813000      1.217807000      1.531963000
6        2.847909000      2.970824000     -0.046621000
6        2.573131000      2.717749000     -1.396996000
1        2.690326000      1.714103000     -1.789697000
6        2.154968000      3.751691000     -2.237320000
1        1.943922000      3.541542000     -3.279963000
6        2.001083000      5.041929000     -1.728902000
1        1.689318000      5.849723000     -2.384959000
6        2.212767000      5.290121000     -0.367544000
1        2.056051000      6.286299000      0.036524000
6        2.622620000      4.256258000      0.474113000
1        2.766993000      4.445942000      1.534001000
6        5.944055000     -3.128369000     -0.265551000
6        5.804265000     -4.508346000     -0.082790000
6        5.727559000     -2.583800000     -1.535081000
6        5.448996000     -5.333686000     -1.150597000
6        5.359695000     -3.404060000     -2.601083000
6        5.219057000     -4.781136000     -2.413136000
1        5.956785000     -4.934352000      0.905366000
1        5.800657000     -1.511819000     -1.676658000
1        5.342771000     -6.403590000     -0.995685000
1        5.177802000     -2.964900000     -3.577671000
1        4.933153000     -5.419595000     -3.243945000
6        8.753656000     -2.033993000      0.008705000
6        9.085364000     -3.288236000     -0.521551000
6        9.308459000     -0.885668000     -0.564501000
6        9.929271000     -3.388411000     -1.625713000
6       10.154905000     -0.986728000     -1.671636000
6       10.463079000     -2.236106000     -2.208997000
1        8.667580000     -4.188392000     -0.081160000
1        9.084253000      0.086396000     -0.141480000
1       10.171134000     -4.366601000     -2.030374000
1       10.575768000     -0.086012000     -2.109500000
1       11.120705000     -2.314404000     -3.069457000
1       -1.219303000      3.824694000     -4.575286000
6       -0.637770000      2.066349000     -3.478961000
6       -0.544760000      2.974766000     -4.531854000
6        0.426604000      2.789734000     -5.520476000
1        0.510912000      3.492872000     -6.344183000
6        1.287803000      1.694328000     -5.454778000
1        2.034725000      1.548382000     -6.232191000
1        3.170809000     -0.085851000     -4.268372000
6        2.135258000     -0.413312000     -4.397052000
1        2.057301000     -0.959950000     -5.341432000
6        1.191956000      0.773164000     -4.401748000
1        0.156674000      0.287076000     -2.572704000
6        0.229439000      0.972570000     -3.408432000
1       -1.380661000      2.213176000     -2.705365000
8        1.808173000     -1.378156000     -3.382953000
6        2.449460000     -1.286624000     -2.192738000
6        1.245615000     -3.464168000     -1.619368000
1        0.522656000     -3.817537000     -0.877285000
1        1.991383000     -4.254502000     -1.780939000
1        0.710709000     -3.309187000     -2.556725000
6        1.889708000     -2.162492000     -1.166843000
7        2.688978000     -2.161421000      0.019988000
6        2.662217000     -3.155739000      0.836874000
1        2.162151000     -4.086803000      0.566838000
6        3.263264000     -3.118461000      2.174588000
6        3.328764000     -1.929937000      2.922596000
1        2.870723000     -1.029687000      2.531460000
1        3.983719000     -0.981290000      4.730891000
6        3.949098000     -1.910370000      4.169552000
6        4.500984000     -3.081823000      4.697564000
1        4.987259000     -3.066969000      5.668500000
6        4.398087000     -4.280666000      3.984405000
1        4.804735000     -5.197785000      4.400557000
6        3.770406000     -4.301664000      2.739185000
1        3.697358000     -5.230965000      2.180410000
8        3.348873000     -0.450673000     -2.012267000
1        0.871507000     -1.362658000     -0.698844000
8       -0.001341000     -0.628949000     -0.238167000
6       -0.472491000     -0.949302000      0.914968000
8        0.032763000     -2.128276000      1.395167000
8       -1.296744000     -0.305557000      1.573701000
1       -0.022272000     -1.558978000      3.402007000
6       -0.231371000     -2.427062000      2.773205000
1       -1.267684000     -2.746295000      2.913948000
1        0.445568000     -3.242182000      3.029860000
28      -4.374141000      0.389738000      1.799606000
15      -4.465592000      1.226474000     -0.240658000
6       -6.993062000      2.282095000      0.248069000
1       -6.757468000      2.068589000      1.287477000
6       -4.078143000     -0.206749000     -1.349150000
6       -3.513043000      3.631394000     -1.425850000
1       -4.483468000      3.733589000     -1.894752000
6       -3.216725000      2.522283000     -0.619224000
6       -6.067407000      1.943661000     -0.748906000
6       -2.711104000     -0.400546000     -1.683842000
1       -1.969467000      0.325376000     -1.386415000
6       -6.383626000      2.191283000     -2.093871000
1       -5.691236000      1.898719000     -2.876741000
6       -4.605126000     -2.358632000     -2.392651000
6       -5.020424000     -1.185773000     -1.674455000
6       -2.568583000      4.642999000     -1.599773000
1       -2.814125000      5.504087000     -2.214574000
6       -3.221150000     -2.530360000     -2.722989000
6       -2.295275000     -1.530205000     -2.342336000
1       -1.242910000     -1.659189000     -2.573994000
6       -1.957473000      2.436951000      0.000618000
1       -1.720673000      1.589286000      0.636946000
6       -8.514831000      3.121031000     -1.431787000
1       -9.465747000      3.572153000     -1.698351000
6       -8.211675000      2.870534000     -0.092301000
1       -8.924825000      3.124285000      0.686143000
6       -7.600869000      2.779095000     -2.431646000
1       -7.844778000      2.947293000     -3.475481000
6       -2.804336000     -3.702622000     -3.408205000
1       -1.749402000     -3.817258000     -3.642505000
6       -5.082919000     -4.503426000     -3.449485000
1       -5.797398000     -5.270343000     -3.733493000
6       -1.017624000      3.449501000     -0.183347000
1       -0.049143000      3.380000000      0.299861000
6       -3.713911000     -4.669325000     -3.768814000
1       -3.386813000     -5.559857000     -4.297075000
6       -5.515899000     -3.384505000     -2.774939000
1       -6.565311000     -3.281029000     -2.527268000
6       -1.326155000      4.558473000     -0.972636000
1       -0.596701000      5.349806000     -1.096299000
15      -5.580578000     -1.430999000      1.389652000
6       -3.274139000     -2.911333000      0.950950000
1       -2.768671000     -2.006309000      1.264098000
6       -6.851623000     -1.219233000      0.060591000
6       -6.769905000     -3.113355000      3.374342000
1       -6.336407000     -3.962606000      2.858468000
6       -6.568718000     -1.814389000      2.891920000
6       -4.673412000     -2.942078000      0.923658000
6       -8.223887000     -1.106451000      0.413951000
1       -8.528531000     -1.246840000      1.443404000
6       -5.336990000     -4.091443000      0.465358000
1       -6.420823000     -4.106681000      0.397397000
6       -7.442677000     -0.770585000     -2.270321000
6       -6.459148000     -1.063662000     -1.269732000
6       -7.519122000     -3.321337000      4.535684000
1       -7.665555000     -4.332217000      4.904128000
6       -8.814856000     -0.620424000     -1.888725000
6       -9.174182000     -0.812760000     -0.532478000
1      -10.217861000     -0.719141000     -0.244966000
6       -7.118859000     -0.728090000      3.596352000
1       -6.941144000      0.285374000      3.243540000
6       -3.203217000     -5.165612000      0.084097000
1       -2.634457000     -6.025072000     -0.257593000
6       -2.540923000     -4.021503000      0.530310000
1       -1.457365000     -3.971618000      0.538343000
6       -4.600470000     -5.201126000      0.055979000
1       -5.115580000     -6.083413000     -0.310612000
6       -9.778732000     -0.269100000     -2.870885000
1      -10.815325000     -0.155194000     -2.565755000
6       -8.055235000     -0.228238000     -4.565678000
1       -7.770446000     -0.076349000     -5.602483000
6       -7.872785000     -0.939562000      4.748674000
1       -8.292825000     -0.092550000      5.282636000
6       -9.409463000     -0.073072000     -4.181617000
1      -10.153382000      0.197074000     -4.924922000
6       -7.098149000     -0.569684000     -3.637189000
1       -6.064639000     -0.680203000     -3.943311000
6       -8.074714000     -2.240218000      5.220336000
1       -8.655855000     -2.407277000      6.122082000
1       -4.482423000     -0.784990000      4.274727000
6       -3.697238000     -0.398618000      3.631181000
1       -2.830708000     -1.037908000      3.477493000
6       -3.522364000      0.960123000      3.503784000
6       -3.619032000      2.017376000      2.816447000
6       -3.313695000      3.421407000      2.675178000
6       -2.131655000      3.934425000      3.242697000
6       -1.810171000      5.279772000      3.091394000
1       -0.893875000      5.664364000      3.529415000
6       -2.655915000      6.128684000      2.372272000
1       -2.399124000      7.176596000      2.249134000
1       -4.488413000      6.280443000      1.244483000
6       -3.831186000      5.626286000      1.809041000
6       -4.160739000      4.281815000      1.958789000
1       -5.064248000      3.886892000      1.507497000
1       -1.465404000      3.269124000      3.780250000

-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






