%nprocshared=24
%mem=120GB
#p opt freq=NoRaman B3LYP gen pseudo=read scrf=(smd,solvent=Dichloromethane) Empiricaldispersion=GD3

Ni_COD_2

0 1
28       1.140856000      0.525319000     -0.910654000
15      -0.461106000      1.816311000      0.110555000
6        0.735000000      1.616690000      2.603098000
1        1.588865000      1.264927000      2.029809000
6       -2.092290000      1.088229000     -0.397049000
6       -0.742013000      4.654035000      0.346374000
1       -0.924983000      4.510284000      1.405068000
6       -0.503471000      3.554682000     -0.491418000
6       -0.453615000      1.950571000      1.936601000
6       -2.781191000      1.674517000     -1.497492000
1       -2.446879000      2.624941000     -1.893450000
6       -1.559430000      2.394587000      2.677959000
1       -2.488881000      2.636665000      2.172319000
6       -3.677903000     -0.782586000     -0.468160000
6       -2.549609000     -0.121160000      0.130580000
6       -0.736405000      5.951432000     -0.172063000
1       -0.920647000      6.793213000      0.489617000
6       -4.337441000     -0.185056000     -1.590130000
6       -3.870518000      1.064542000     -2.068951000
1       -4.383281000      1.535779000     -2.902757000
6       -0.243213000      3.778716000     -1.855803000
1       -0.022845000      2.938468000     -2.500877000
6       -0.287221000      2.170939000      4.723993000
1       -0.226004000      2.250640000      5.805649000
6        0.817311000      1.727139000      3.992312000
1        1.739227000      1.460816000      4.501425000
6       -1.474894000      2.504039000      4.065947000
1       -2.339489000      2.835113000      4.633438000
6       -5.441868000     -0.846099000     -2.191828000
1       -5.923753000     -0.378471000     -3.046394000
6       -5.245926000     -2.647011000     -0.592077000
1       -5.598536000     -3.602494000     -0.214411000
6       -0.251795000      5.075071000     -2.371273000
1       -0.055370000      5.233207000     -3.428113000
6       -5.889798000     -2.053002000     -1.704555000
1       -6.733878000     -2.552998000     -2.170680000
6       -4.171369000     -2.030326000      0.009655000
1       -3.682851000     -2.506688000      0.850994000
6       -0.495151000      6.164814000     -1.530706000
1       -0.491546000      7.174623000     -1.931775000
15       0.336347000     -1.411720000     -0.161637000
6       -0.733159000     -1.914756000     -2.693610000
1       -0.206544000     -1.009540000     -2.976466000
6       -0.730162000     -1.401696000      1.357992000
6        1.899380000     -3.813714000     -0.026731000
1        1.144952000     -4.301183000     -0.634521000
6        1.758356000     -2.468094000      0.335133000
6       -0.646159000     -2.375769000     -1.371999000
6       -0.255553000     -2.010480000      2.554033000
1        0.683373000     -2.548766000      2.546383000
6       -1.342299000     -3.536098000     -0.998694000
1       -1.299078000     -3.889860000      0.027056000
6       -2.704223000     -0.628956000      2.585510000
6       -1.954081000     -0.734539000      1.364042000
6        3.021015000     -4.537400000      0.388404000
1        3.124766000     -5.578635000      0.096587000
6       -2.192885000     -1.224724000      3.783231000
6       -0.964504000     -1.928314000      3.726752000
1       -0.582485000     -2.397927000      4.629344000
6        2.761042000     -1.854896000      1.106469000
1        2.674053000     -0.802136000      1.360672000
6       -2.189334000     -3.763479000     -3.254061000
1       -2.793755000     -4.297595000     -3.981514000
6       -1.503121000     -2.606347000     -3.630346000
1       -1.573303000     -2.238932000     -4.649743000
6       -2.104919000     -4.229146000     -1.939194000
1       -2.645480000     -5.122776000     -1.641210000
6       -2.914458000     -1.087377000      5.000113000
1       -2.508148000     -1.543989000      5.898735000
6       -4.608745000      0.206645000      3.860995000
1       -5.540144000      0.764233000      3.899109000
6        3.868310000     -2.584415000      1.536166000
1        4.637452000     -2.098143000      2.128276000
6       -4.097513000     -0.385251000      5.041968000
1       -4.640311000     -0.280939000      5.976993000
6       -3.933774000      0.086136000      2.666377000
1       -4.335879000      0.555540000      1.776720000
6        4.001168000     -3.928563000      1.174898000
1        4.870315000     -4.494781000      1.497665000
1        2.199439000      0.052351000     -3.074782000
6        2.361599000     -0.510667000     -2.148766000
1        2.103155000     -1.562861000     -2.309760000
6        3.700723000     -0.381579000     -1.660223000
6        4.819949000     -0.284270000     -1.180896000
6        6.106995000     -0.176209000     -0.582798000
6        6.726373000      1.083205000     -0.417378000
6        7.979375000      1.183559000      0.184108000
1        8.439401000      2.161053000      0.302979000
6        8.643578000      0.038161000      0.635897000
1        9.619836000      0.121069000      1.105088000
1        8.550527000     -2.110028000      0.824589000
6        8.041445000     -1.214457000      0.477931000
6        6.790049000     -1.326012000     -0.125457000
1        6.323218000     -2.298529000     -0.246049000
1        6.209141000      1.973645000     -0.762649000
8        2.061770000      2.047992000     -1.533780000
6        2.784836000      2.701393000     -0.536741000
1        2.147958000      3.153867000      0.252181000
1        3.511224000      2.044698000     -0.020720000
1        3.369893000      3.529405000     -0.975755000

-H P O C 0
6-31g(d,p)
****
-Ni 0
SDD
F 1 1.0
3.130 1.0
****

Ni 0
SDD











