%nprocshared=28
%mem=120GB
#p opt=(CalcFC) freq=NoRaman B3LYP gen pseudo=read scrf=(smd,solvent=Dichloromethane) empiricaldispersion=gd3

Ni_COD_2

0 1
29       0.284668000     -0.912469000      0.138777000
26       2.978618000      2.538905000     -0.514027000
15       2.350521000     -0.879144000     -0.683638000
6        2.627473000      0.748482000     -1.463738000
6        1.583800000      1.712136000     -1.769131000
6        2.194253000      2.836067000     -2.418406000
1        1.674070000      3.729133000     -2.734186000
6        3.589873000      2.587740000     -2.511861000
1        4.328646000      3.270219000     -2.910255000
6        3.857746000      1.314911000     -1.930957000
1        4.831947000      0.859994000     -1.823000000
6        2.676213000      2.302614000      1.514866000
1        2.189004000      1.441459000      1.948706000
6        2.029477000      3.492527000      1.062354000
1        0.967908000      3.692940000      1.096036000
6        3.021554000      4.349908000      0.498011000
1        2.840949000      5.309328000      0.031301000
6        4.285218000      3.691748000      0.606319000
1        5.230063000      4.065379000      0.234071000
6        4.072591000      2.427184000      1.234640000
1        4.823282000      1.671316000      1.419690000
8       -0.627503000      2.512599000     -2.108307000
6        0.164738000      1.655619000     -1.423202000
7       -0.405573000      0.911374000     -0.543048000
6       -1.854081000      1.176129000     -0.575720000
6       -1.967874000      2.425687000     -1.536275000
1       -2.649433000      2.194112000     -2.355935000
1       -2.330947000      0.317510000     -1.056697000
6        2.493713000     -2.080775000     -2.071719000
6        3.065341000     -1.790570000     -3.318295000
1        3.478509000     -0.806724000     -3.515406000
6        3.098564000     -2.764343000     -4.320990000
1        3.540948000     -2.528038000     -5.284877000
6        2.565900000     -4.033885000     -4.086943000
1        2.590691000     -4.787426000     -4.869212000
6        1.992476000     -4.330295000     -2.846029000
1        1.566026000     -5.312369000     -2.661351000
6        1.949296000     -3.357347000     -1.848337000
1        1.473056000     -3.575397000     -0.896141000
6        3.874492000     -1.153370000      0.306908000
6        3.770706000     -1.064085000      1.703043000
1        2.805360000     -0.873398000      2.160005000
6        4.902929000     -1.220094000      2.506094000
1        4.807294000     -1.147377000      3.585349000
6        6.145169000     -1.476824000      1.920749000
1        7.026036000     -1.600974000      2.544406000
6        6.251503000     -1.590351000      0.530252000
1        7.213314000     -1.805876000      0.073161000
6        5.121516000     -1.434561000     -0.274086000
1        5.208391000     -1.540817000     -1.351463000
6       -2.427726000      1.340263000      0.813176000
6       -3.666367000      0.776326000      1.130353000
6       -1.736906000      2.064182000      1.794862000
6       -4.216253000      0.944037000      2.405066000
6       -2.282879000      2.235652000      3.066259000
6       -3.528518000      1.678057000      3.373466000
1       -4.187533000      0.179580425      0.388407575
1       -0.764818000      2.481842000      1.558811000
1       -5.164180425      0.470321425      2.641875000
1       -1.736492000      2.799960000      3.817167000
1       -3.953827000      1.805992000      4.365167000
6       -2.344708000      3.737277000     -0.893274000
6       -3.698290000      4.004854000     -0.650508000
6       -1.379157000      4.661754000     -0.479760000
6       -4.079409000      5.170382000      0.014398000
6       -1.761463000      5.832003000      0.180922000
6       -3.110863000      6.087103000      0.434955000
1       -4.451448000      3.289517000     -0.970269000
1       -0.330349000      4.467887000     -0.676648000
1       -5.131689000      5.363913000      0.202769000
1       -1.002833000      6.542258000      0.498507000
1       -3.407415000      6.995060000      0.952456000
1       -5.234099000      1.610570000     -3.547348000
6       -4.959384000     -0.242681000     -2.471253000
6       -4.681663000      0.676850000     -3.487553000
6       -3.683542000      0.388924000     -4.423533000
1       -3.452821000      1.100799000     -5.211403000
6       -2.970247000     -0.809481000     -4.340649000
1       -2.182451000     -1.021452000     -5.059721000
1       -1.513262000     -2.942910000     -3.753688000
6       -2.490832000     -3.044899000     -3.274045000
1       -3.045794000     -3.840542000     -3.780052000
6       -3.252809000     -1.737476000     -3.330985000
1       -4.459159000     -2.142936425     -1.592062851
6       -4.254734000     -1.446984000     -2.395940000
1       -5.727047000     -0.024804000     -1.733654000
8       -2.329620425     -3.545085000     -1.932504425
6       -1.527384425     -2.803929000     -1.114998724
6       -1.831110425     -4.659086575      0.614443000
1       -2.322155000     -4.774679851      1.588199425
1       -0.890528425     -5.230413000      0.650150851
1       -2.479184000     -5.112755000     -0.135716000
6       -1.578559023     -3.195792425      0.278850149
7       -0.693574851     -2.450530425      1.092313575
6       -0.365165575     -2.850847000      2.282671425
1       -0.682931575     -3.825488000      2.651334000
6        0.414501000     -2.028578000      3.211913000
6        0.296003000     -0.625716000      3.231794000
1       -0.415145000     -0.141815000      2.571058000
1        0.941556000      1.215870000      4.133216000
6        1.053406000      0.135463000      4.121697000
6        1.942514000     -0.488120000      5.003769000
1        2.535051000      0.106673000      5.693063000
6        2.049499000     -1.882924000      5.007760000
1        2.729908000     -2.374340000      5.697551000
6        1.281283000     -2.647782000      4.129388000
1        1.364012000     -3.731833000      4.136637000
8       -0.907034000     -1.830754575     -1.575613000
1       -3.105170982     -2.642549792      0.611916081
8       -4.060479724     -2.462082425      0.744320149
6       -4.402607575     -2.309944000      2.003654127
8       -3.333109425     -2.458127000      2.832533575
8       -5.527657575     -2.069590000      2.412507149
1       -3.938103000     -1.240032000      4.418120575
6       -3.601633000     -2.262663000      4.225826000
1       -4.362221000     -2.962994000      4.582790575
1       -2.656214000     -2.441466000      4.739347575

-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




