%nprocshared=24
%mem=120GB
#p opt freq=NoRaman B3LYP gen pseudo=read scrf=(smd,solvent=Dichloromethane) empiricaldispersion=gd3

Ni_COD_2

1 1
29       0.174500000     -0.818708000      0.326820000
26       3.322658000      1.990260000     -1.172742000
15       2.110945000     -1.251387000     -0.690052000
6        2.526791000      0.175705000     -1.749542000
6        1.628863000      1.265157000     -2.079697000
6        2.315883000      2.148225000     -2.980963000
1        1.912153000      3.068264000     -3.377940000
6        3.615943000      1.624864000     -3.206974000
1        4.389687000      2.088579000     -3.803971000
6        3.748930000      0.422135000     -2.456614000
1        4.637044000     -0.189928000     -2.392703000
6        3.330654000      2.153284000      0.890754000
1        2.782926000      1.494782000      1.551554000
6        2.834405000      3.359289000      0.308290000
1        1.847388000      3.777235000      0.449815000
6        3.850098000      3.893456000     -0.540063000
1        3.762593000      4.779985000     -1.154247000
6        4.978927000      3.019604000     -0.479559000
1        5.896413000      3.127731000     -1.042903000
6        4.658913000      1.944415000      0.403265000
1        5.286101000      1.092920000      0.626648000
8       -0.328378000      2.596976000     -2.145430000
6        0.286758000      1.536053000     -1.573055000
7       -0.367962000      0.899767000     -0.666309000
6       -1.694054000      1.527137000     -0.513635000
6       -1.653954000      2.713762000     -1.557847000
1       -2.364643000      2.499334000     -2.355452000
1       -2.447537000      0.802265000     -0.833383000
6        1.802935000     -2.624132000     -1.874135000
6        2.197057000     -2.638341000     -3.218949000
1        2.743215000     -1.801057000     -3.640818000
6        1.876820000     -3.731054000     -4.029514000
1        2.184151000     -3.733895000     -5.071706000
6        1.163731000     -4.812516000     -3.506640000
1        0.913372000     -5.657344000     -4.142144000
6        0.762540000     -4.800800000     -2.167244000
1        0.195822000     -5.632366000     -1.757566000
6        1.072938000     -3.708831000     -1.358430000
1        0.731110000     -3.681176000     -0.325620000
6        3.710409000     -1.642020000      0.139555000
6        3.834857000     -1.285720000      1.491293000
1        2.991515000     -0.834495000      2.008969000
6        5.030573000     -1.509009000      2.177076000
1        5.109950000     -1.228093000      3.223645000
6        6.111618000     -2.099237000      1.518307000
1        7.042183000     -2.276672000      2.049949000
6        5.988041000     -2.478028000      0.176433000
1        6.821498000     -2.951599000     -0.334846000
6        4.792621000     -2.258065000     -0.509716000
1        4.705125000     -2.570355000     -1.545528000
6       -1.982744000      1.918510000      0.917697000
6       -3.232072000      1.639836000      1.479232000
6       -1.024706000      2.595084000      1.685068000
6       -3.529898000      2.049337000      2.782528000
6       -1.319183000      3.005357000      2.984350000
6       -2.576184000      2.734952000      3.536441000
1       -3.973032000      1.094067000      0.900362000
1       -0.047963000      2.792905000      1.257926000
1       -4.503910000      1.824566000      3.207066000
1       -0.570968000      3.536651000      3.565662000
1       -2.806736000      3.053456000      4.549104000
6       -1.880123000      4.105694000     -1.024918000
6       -3.189918000      4.509620000     -0.734365000
6       -0.820340000      4.983686000     -0.773001000
6       -3.434337000      5.766774000     -0.181791000
6       -1.066504000      6.245384000     -0.225361000
6       -2.371934000      6.638629000      0.076628000
1       -4.016670000      3.831896000     -0.931069000
1        0.194010000      4.680596000     -1.009473000
1       -4.453531000      6.066669000      0.045299000
1       -0.235917000      6.919262000     -0.033527000
1       -2.562245000      7.618150000      0.506058000
1       -6.070098000      1.553082000     -2.397382000
6       -6.015878000     -0.419139000     -1.520828000
6       -5.533186000      0.610406000     -2.335464000
6       -4.357296000      0.425977000     -3.070897000
1       -3.977156000      1.227765000     -3.698229000
6       -3.662669000     -0.782813000     -2.986712000
1       -2.734878000     -0.923175000     -3.542655000
1       -2.607657000     -3.205559000     -2.819029000
6       -3.441045000     -3.145894000     -2.109533000
1       -4.135079000     -3.967738000     -2.305265000
6       -4.152303000     -1.823826000     -2.188580000
1       -5.705877000     -2.441850000     -0.830102000
6       -5.332646000     -1.635277000     -1.456124000
1       -6.929626000     -0.280830000     -0.949836000
8       -2.983745000     -3.442708000     -0.791751000
6       -1.944301000     -2.719388000     -0.323959000
6       -1.688441000     -4.499289000      1.457681000
1       -1.884727000     -4.667556000      2.521064000
1       -0.713698000     -4.947879000      1.217719000
1       -2.466035000     -5.026876000      0.903308000
6       -1.715390000     -3.010948000      1.098332000
1       -2.581957380     -2.723453160      1.693737486
7       -0.660501000     -2.196109000      1.606100000
6       -0.058429000     -2.490840000      2.718040000
1       -0.255635000     -3.424906000      3.246199000
6        0.905404000     -1.578850000      3.339288000
6        0.858877000     -0.186555000      3.122266000
1        0.070453000      0.233694000      2.506449000
1        1.740064000      1.725338000      3.545954000
6        1.796942000      0.654920000      3.719280000
6        2.792056000      0.128771000      4.550537000
1        3.522398000      0.786684000      5.013163000
6        2.830712000     -1.248076000      4.795407000
1        3.594412000     -1.663779000      5.447198000
6        1.893122000     -2.092137000      4.201492000
1        1.929705000     -3.162449000      4.389761000
8       -1.334126000     -1.913570000     -1.039396000

-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




