%nprocshared=36
%mem=120GB
#p opt freq=NoRaman B3LYP gen pseudo=read scrf=(smd,solvent=Dichloromethane) empiricaldispersion=gd3

Ni_COD_2

1 1
29      -0.353057000      0.687712000      0.859657000
26      -2.201067000     -2.045556000     -1.963220000
15      -2.310451000      0.916023000     -0.154796000
6       -2.214202000     -0.008674000     -1.725261000
6       -0.979610000     -0.451202000     -2.356454000
6       -1.321835000     -1.097928000     -3.590586000
1       -0.615889000     -1.559623000     -4.265687000
6       -2.733846000     -1.060687000     -3.731568000
1       -3.300981000     -1.508587000     -4.536348000
6       -3.281188000     -0.393115000     -2.599293000
1       -4.332876000     -0.239513000     -2.406500000
6       -2.411135000     -2.917547000     -0.098985000
1       -2.483579000     -2.360180000      0.822150000
6       -1.206709000     -3.368024000     -0.718459000
1       -0.203313000     -3.206084000     -0.349106000
6       -1.555228000     -4.011740000     -1.945549000
1       -0.863228000     -4.427926000     -2.665366000
6       -2.977010000     -3.959203000     -2.081596000
1       -3.547722000     -4.327278000     -2.923930000
6       -3.506279000     -3.281135000     -0.941355000
1       -4.546490000     -3.041528000     -0.765378000
8        1.349752000     -0.601974000     -2.784443000
6        0.390212000     -0.349248000     -1.864360000
7        0.792723000     -0.060536000     -0.675379000
6        2.269453000      0.011601000     -0.701479000
6        2.622673000     -0.674625000     -2.071432000
1        3.333223000     -0.057991000     -2.621811000
1        2.536452000      1.070225000     -0.771586000
6       -2.568584000      2.654952000     -0.693033000
6       -2.034230000      3.119781000     -1.903971000
1       -1.555747000      2.428407000     -2.590995000
6       -2.106687000      4.475784000     -2.231024000
1       -1.694115000      4.823138000     -3.174196000
6       -2.709165000      5.380267000     -1.353003000
1       -2.765159000      6.434394000     -1.609059000
6       -3.243004000      4.922791000     -0.144610000
1       -3.716512000      5.619573000      0.541370000
6       -3.170872000      3.568989000      0.186911000
1       -3.588622000      3.224118000      1.128830000
6       -3.894540000      0.422855000      0.621672000
6       -3.837431000     -0.274792000      1.837679000
1       -2.872826000     -0.478293000      2.294231000
6       -5.010743000     -0.707851000      2.459768000
1       -4.955255000     -1.252366000      3.397984000
6       -6.250195000     -0.433996000      1.877099000
1       -7.163734000     -0.768663000      2.360177000
6       -6.316598000      0.284967000      0.678716000
1       -7.280512000      0.513154000      0.232923000
6       -5.145764000      0.716551000      0.054812000
1       -5.204912000      1.291730000     -0.864092000
6        2.913317000     -0.568780000      0.534117000
6        3.978935000      0.105338000      1.141629000
6        2.472746000     -1.780417000      1.082415000
6        4.601024000     -0.426545000      2.274699000
6        3.091301000     -2.312986000      2.212213000
6        4.158989000     -1.638250000      2.811540000
1        4.320763000      1.048356000      0.724466000
1        1.636668000     -2.299811000      0.627808000
1        5.426980000      0.106721000      2.737419000
1        2.727691000     -3.245095000      2.634416000
1        4.637978000     -2.051861000      3.694605000
6        3.102216000     -2.103791000     -2.003078000
6        4.459790000     -2.347556000     -1.759168000
6        2.219958000     -3.184725000     -2.110027000
6        4.925587000     -3.653221000     -1.603612000
6        2.687356000     -4.492498000     -1.958942000
6        4.039045000     -4.730205000     -1.699990000
1        5.148170000     -1.510577000     -1.674530000
1        1.170553000     -3.006131000     -2.314310000
1        5.979630000     -3.830397000     -1.409526000
1        1.993339000     -5.324473000     -2.041409000
1        4.401662000     -5.747101000     -1.580001000
1       -1.214613726     -6.767934181      0.046920655
6       -1.928740557     -5.418667457      1.572052410
6       -0.937727622     -6.086957198      0.846786931
6        0.410448274     -5.877967799      1.153580004
1        1.184101753     -6.387383859      0.586238609
6        0.765471285     -5.001205783      2.180561951
1        1.811592905     -4.818460532      2.406310284
1        1.218666691     -3.149849610      4.004175431
6        0.155585687     -3.399126154      4.035336368
1       -0.092705488     -3.815598036      5.012743576
6       -0.222485050     -4.338506552      2.919699483
1       -2.341916756     -4.040959924      3.179655016
6       -1.571551108     -4.553234489      2.608711401
1       -2.977205192     -5.578101331      1.337287002
8       -0.612743089     -2.147564757      4.005875158
6       -0.296939320     -1.287650847      3.040424244
6        1.970368434     -0.390155484      3.420136879
1        2.552701969      0.442325657      3.824031151
1        2.222232486     -0.521717230      2.363648061
1        2.228420385     -1.302430317      3.965896442
6        0.467194899     -0.081306309      3.566469561
1        0.220694166      0.068346251      4.622163299
7        0.128473761      1.114594395      2.774733562
6        0.206522047      2.233818696      3.409940235
1        0.445469799      2.214815235      4.478109967
6        0.007625463      3.571740967      2.854374049
6       -0.250203393      3.833099137      1.495879554
1       -0.294975536      3.013034240      0.785763860
1       -0.672849564      5.323064353      0.008756099
6       -0.467392053      5.135917374      1.057831871
6       -0.430676178      6.200221759      1.966386234
1       -0.605916664      7.214891595      1.620668533
6       -0.166700875      5.955640849      3.316570089
1       -0.135304588      6.777997965      4.024899415
6        0.053281427      4.651514626      3.755596091
1        0.251228598      4.459588658      4.806902455
8       -0.518375677     -1.477795338      1.855375469

-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
****

Cu Fe 0
SDD




