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

Ni_COD_2

1 1
29       3.095756810      0.477883190      0.121309000
26       5.638452000     -2.482461000     -2.265887000
15       2.543647190     -1.051550810     -1.379223810
6        3.981954000     -1.281263000     -2.494462000
6        5.207574000     -0.490180000     -2.459543000
6        6.038798000     -0.907572000     -3.550399000
1        7.023758000     -0.516340000     -3.757655000
6        5.357158000     -1.927255000     -4.261906000
1        5.740242000     -2.470634000     -5.114301000
6        4.102686000     -2.149896000     -3.627875000
1        3.362706000     -2.865397000     -3.954000000
6        5.418417000     -3.601475000     -0.537062000
1        4.552458000     -3.555149000      0.100374190
6        6.577138000     -2.774120000     -0.447712000
1        6.740935000     -1.985668000      0.273580000
6        7.455493000     -3.124922000     -1.518671000
1        8.403377000     -2.657256000     -1.746948000
6        6.836211000     -4.168626000     -2.270543000
1        7.233819000     -4.626869000     -3.165617000
6        5.577894000     -4.461934000     -1.664286000
1        4.853535000     -5.182792000     -2.014970000
8        6.719294000      1.257004000     -1.866713000
6        5.600707000      0.562923000     -1.530745000
7        5.001591000      0.940429810     -0.455873000
6        5.659477000      2.174798000      0.011293000
6        7.044479000      2.103122000     -0.718875000
1        7.319465000      3.081492000     -1.118046000
1        5.090504810      3.004850810     -0.426738000
6        1.161844000     -0.604410000     -2.500191000
6        0.750925000      0.737252000     -2.517767000
1        1.280008190      1.479082000     -1.930472000
6       -0.353723000      1.123584000     -3.278533000
1       -0.662087620      2.159984190     -3.274258190
6       -1.059806000      0.177590000     -4.023239000
1       -1.939245810      0.479821000     -4.586284190
6       -0.640611000     -1.155962000     -4.030386000
1       -1.184012000     -1.895265000     -4.611787000
6        0.468583000     -1.543321000     -3.278469000
1        0.770549190     -2.583764000     -3.275744000
6        2.079038000     -2.688874000     -0.692066000
6        1.600313190     -2.682292000      0.629582000
1        1.523061571     -1.742379000      1.163288190
6        1.255577000     -3.874049000      1.265668000
1        0.908871571     -3.851010000      2.293257190
6        1.360926000     -5.086931000      0.586381000
1        1.087118190     -6.014984000      1.081321000
6        1.818378000     -5.104293000     -0.733956000
1        1.903630000     -6.046328000     -1.268113000
6        2.176312000     -3.915335000     -1.368305000
1        2.566494000     -3.956400000     -2.377327000
6        5.599620000      2.320372000      1.511623000
6        5.028114000      3.469548000      2.068377000
6        6.018029000      1.290021000      2.362781000
6        4.876772000      3.591763000      3.451030000
6        5.863652000      1.405231000      3.742176000
6        5.290442000      2.555596000      4.290491000
1        4.685001810      4.269701810      1.413994000
1        6.456030810      0.395074810      1.941664000
1        4.433972810      4.493865810      3.868555000
1        6.181338810      0.594375810      4.386523000
1        5.167306000      2.643314000      5.366044000
6        8.191544000      1.508745000      0.065269000
6        8.835047000      2.294555000      1.028925000
6        8.588501000      0.179381000     -0.108832000
6        9.843813000      1.751462000      1.823052000
6        9.597029000     -0.365918000      0.688680000
6       10.223193000      0.416537000      1.659965000
1        8.530707000      3.327834000      1.172827000
1        8.118117000     -0.420312000     -0.878193000
1       10.332217000      2.369371000      2.570373000
1        9.895102000     -1.400877000      0.546144000
1       11.007694000     -0.006637000      2.279914000
1       -0.585769000      4.564733190     -5.205235190
6        1.140128000      4.184173000     -3.975409000
6       -0.159075000      4.642183000     -4.213356000
6       -0.902753000      5.196431000     -3.168685000
1       -1.915792000      5.542102190     -3.340071000
6       -0.338432000      5.319580000     -1.897803000
1       -0.914600810      5.775427190     -1.099986000
1        1.285181380      6.075650810      0.103680810
6        1.614978000      5.124479429     -0.313320810
1        2.703837000      5.123034429     -0.408294000
6        0.966214000      4.877477810     -1.653057000
1        2.701865810      3.933872620     -2.505978000
6        1.694636000      4.291670000     -2.700237000
1        1.718516000      3.742216000     -4.781245000
8        1.264579620      4.181548810      0.752359810
6        1.829796141      2.980121620      0.706146951
6        1.007888521      2.772120571      3.129666951
1        0.421238613      3.665331521      2.899080571
1        1.917857718      3.078429288      3.690012276
1        0.381277669      2.132664620      3.769904196
6        1.380136368      2.056797804      1.822673043
7        2.343468521      0.962625331      1.950486951
6        2.435467380      0.336219810      3.074949761
1        1.847616331      0.673156571      3.926130141
6        3.226319620     -0.867572380      3.358160000
6        4.150733000     -1.451583190      2.470994190
1        4.327845190     -0.999004000      1.504097190
1        5.586984190     -3.018444000      2.165886000
6        4.862426000     -2.589029190      2.846647000
6        4.651824190     -3.181222380      4.094287000
1        5.207044380     -4.073431190      4.373397000
6        3.731815190     -2.619144380      4.981758000
1        3.565633380     -3.065902380      5.953562190
6        3.034654000     -1.468304571      4.614003190
1        2.328677190     -1.028177380      5.308998380
28      -2.962585000      0.979685239      0.361502000
15      -4.837167190      0.872499000     -0.751714190
6       -6.184189810      2.178518000      1.279069190
1       -5.175685000      2.462840380      1.569453380
6       -5.091374810     -0.862726000     -1.374986810
6       -6.046220810      2.216771000     -2.988503810
1       -7.013401810      1.944503000     -2.581257810
6       -4.872660620      1.861528190     -2.313046810
6       -6.360651620      1.367575000      0.141634380
6       -4.716533810     -1.146842000     -2.714062000
1       -4.450397620     -0.332647000     -3.375098000
6       -7.652925620      0.978746000     -0.229546000
1       -7.793363620      0.321231810     -1.082517810
6       -5.427408000     -3.262484000     -1.002524000
6       -5.420181000     -1.912641000     -0.511239000
6       -5.978603000      2.940721810     -4.182808810
1       -6.896781000      3.213673810     -4.694459810
6       -5.042248000     -3.524379000     -2.356880000
6       -4.681124000     -2.434853000     -3.187217000
1       -4.388667000     -2.630244000     -4.215731000
6       -3.631680810      2.257879000     -2.841914000
1       -2.729406620      2.013191190     -2.293487190
6       -8.576006810      2.202258000      1.637369000
1       -9.432767000      2.517560000      2.223028810
6       -7.287349000      2.595963000      2.021319000
1       -7.147157000      3.216547190      2.897830000
6       -8.752634810      1.394331000      0.511753000
1       -9.746627810      1.066452000      0.230057810
6       -5.032787000     -4.861082000     -2.836410000
1       -4.735278000     -5.041951000     -3.865926000
6       -5.787763000     -5.652745000     -0.682864000
1       -6.076855000     -6.480035000     -0.041535000
6       -3.565061000      2.962521000     -4.044185000
1       -2.600328000      3.254358190     -4.441421000
6       -5.400982000     -5.905707000     -2.020343000
1       -5.398170000     -6.923468000     -2.398834000
6       -5.794096000     -4.369365000     -0.185581000
1       -6.081428000     -4.193327000      0.843817000
6       -4.741785000      3.302577000     -4.714471000
1       -4.697369000      3.859432000     -5.645870000
15      -3.036539380     -1.013111761      1.337614380
6       -1.867204000     -2.503464000     -0.699475190
1       -1.663231620     -1.534466000     -1.141468190
6       -4.795698190     -1.354142000      1.871829190
6       -1.206216000     -1.959637000      3.345207810
1       -1.102684810     -2.867097810      2.756115810
6       -2.087169190     -0.955974000      2.925862000
6       -2.518923000     -2.581354000      0.539022810
6       -5.184156000     -1.126820000      3.221891190
1       -4.429611000     -0.895848190      3.969622000
6       -2.809153000     -3.837942000      1.088601000
1       -3.340572000     -3.902091000      2.033750000
6       -7.150783000     -1.773933000      1.321834000
6       -5.770093190     -1.671005000      0.927142000
6       -0.450190000     -1.800101000      4.509319810
1        0.240507190     -2.583100810      4.813456620
6       -7.519047000     -1.495120000      2.677011000
6       -6.496605190     -1.181692000      3.610595000
1       -6.770522190     -0.990419000      4.644727000
6       -2.187341190      0.220006000      3.692681000
1       -2.828228380      1.025852000      3.344025380
6       -1.816748000     -4.919809000     -0.827266000
1       -1.559954810     -5.826532000     -1.363679000
6       -1.526588000     -3.673816000     -1.382311000
1       -1.049038810     -3.609541000     -2.349373000
6       -2.451031000     -5.002405000      0.414049000
1       -2.696480810     -5.970836000      0.841556000
6       -8.887602000     -1.542132000      3.054972000
1       -9.150347000     -1.319394000      4.085557000
6       -9.501121000     -2.162670000      0.802071000
1      -10.272078000     -2.426485000      0.084162000
6       -1.452684000      0.368462000      4.865211000
1       -1.556540810      1.271410190      5.457749810
6       -9.861143000     -1.866846000      2.139114000
1      -10.904310000     -1.902503000      2.438145000
6       -8.184489000     -2.116375000      0.403876000
1       -7.926261000     -2.337631000     -0.624753000
6       -0.574013190     -0.643768000      5.279426810
1       -0.005089810     -0.531199810      6.195898620
1       -0.203246712      0.471454092      1.861624810
6       -0.028455178      1.304190246      1.125596865
1        0.366367098      0.824473620      0.204447338
6       -1.340762859      1.916095804      0.806957669
6       -2.267400521      2.751007571      0.480174049
6       -2.662381951      4.156468571      0.457012000
6       -1.915594380      5.100861000      1.199177810
6       -2.275095000      6.448659000      1.212773000
1       -1.683493810      7.151401000      1.792919810
6       -3.382765000      6.894710190      0.486642000
1       -3.655340810      7.942097380      0.495428000
1       -5.007696190      6.299390951     -0.803189000
6       -4.136736380      5.970516571     -0.241891000
6       -3.792198761      4.616538571     -0.245805000
1       -4.388188951      3.908177761     -0.801615190
1       -1.043021190      4.762896620      1.740883429
8        2.549508620      2.624474429     -0.222933951

-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






