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

Ni_COD_2

1 1
29       2.979946000      0.526329000      0.138948000
26       5.592677000     -2.421720000     -2.276847000
15       2.495806000     -0.991097000     -1.372813000
6        3.940717000     -1.210469000     -2.481582000
6        5.165324000     -0.422807000     -2.415523000
6        6.004198000     -0.808956000     -3.511038000
1        6.991450000     -0.413460000     -3.698256000
6        5.327897000     -1.808641000     -4.256390000
1        5.717281000     -2.328076000     -5.120830000
6        4.068588000     -2.048327000     -3.637869000
1        3.329780000     -2.752733000     -3.990002000
6        5.358396000     -3.584601000     -0.579399000
1        4.487875000     -3.553758000      0.057511000
6        6.516035000     -2.760134000     -0.458351000
1        6.672033000     -1.990587000      0.284852000
6        7.403343000     -3.083121000     -1.530553000
1        8.353011000     -2.609712000     -1.738570000
6        6.790779000     -4.106565000     -2.315307000
1        7.196225000     -4.541184000     -3.218655000
6        5.527375000     -4.415527000     -1.727291000
1        4.806361000     -5.127291000     -2.102791000
8        6.664076000      1.312697000     -1.758826000
6        5.552349000      0.594858000     -1.444661000
7        4.957675000      0.907839000     -0.350763000
6        5.616727000      2.119435000      0.181799000
6        6.990824000      2.106826000     -0.576039000
1        7.242905000      3.108959000     -0.929120000
1        5.023936000      2.963147000     -0.190695000
6        1.141027000     -0.534785000     -2.537885000
6        0.756896000      0.815199000     -2.569520000
1        1.274150000      1.543191000     -1.948234000
6       -0.301860000      1.223014000     -3.383196000
1       -0.571372000      2.272389000     -3.402915000
6       -0.994631000      0.291990000     -4.159425000
1       -1.831288000      0.613062000     -4.773204000
6       -0.605986000     -1.050920000     -4.145411000
1       -1.135137000     -1.779010000     -4.753900000
6        0.462938000     -1.459026000     -3.346836000
1        0.756088000     -2.503458000     -3.338300000
6        2.014446000     -2.649135000     -0.734272000
6        1.536675000     -2.668893000      0.585836000
1        1.469272000     -1.739990000      1.143590000
6        1.198678000     -3.874404000      1.202490000
1        0.874903000     -3.869790000      2.237848000
6        1.320260000     -5.075121000      0.504587000
1        1.066531000     -6.014765000      0.985814000
6        1.780399000     -5.066502000     -0.815294000
1        1.881158000     -5.999539000     -1.362654000
6        2.126758000     -3.863637000     -1.429736000
1        2.525265000     -3.884386000     -2.436298000
6        5.591981000      2.168381000      1.689663000
6        5.024287000      3.273638000      2.331292000
6        6.042846000      1.091780000      2.463359000
6        4.909084000      3.307038000      3.721981000
6        5.925125000      1.118389000      3.850517000
6        5.355474000      2.225920000      4.483707000
1        4.642929000      4.099971000      1.737378000
1        6.471407000      0.223866000      1.975573000
1        4.458087000      4.168545000      4.205775000
1        6.259174000      0.265893000      4.433675000
1        5.256993000      2.243419000      5.565302000
6        8.161676000      1.495267000      0.158270000
6        8.815574000      2.246773000      1.141885000
6        8.569573000      0.179051000     -0.079294000
6        9.846301000      1.682892000      1.892036000
6        9.600241000     -0.387217000      0.673825000
6       10.237684000      0.360975000      1.664565000
1        8.500631000      3.268371000      1.337080000
1        8.087488000     -0.394461000     -0.861342000
1       10.341686000      2.274023000      2.656310000
1        9.905607000     -1.412284000      0.482938000
1       11.038802000     -0.078886000      2.250832000
1       -0.471070000      4.747306000     -5.261965000
6        1.219373000      4.261308000     -4.011295000
6       -0.050644000      4.790489000     -4.260571000
6       -0.771787000      5.380303000     -3.219359000
1       -1.760745000      5.790920000     -3.400783000
6       -0.212584000      5.464070000     -1.942700000
1       -0.765839000      5.950228000     -1.146151000
1        1.451438000      6.119861000      0.064845000
6        1.704013000      5.130653000     -0.326680000
1        2.791562000      5.055701000     -0.415418000
6        1.062288000      4.944821000     -1.685710000
1        2.740943000      3.900679000     -2.524374000
6        1.765954000      4.329955000     -2.729734000
1        1.780540000      3.791317000     -4.813629000
8        1.253811000      4.231453000      0.708988000
6        1.860476000      2.997216000      0.746433000
6        1.065004000      2.889834000      3.171105000
1        0.720636000      3.902953000      2.967238000
1        1.751698000      2.931163000      4.029177000
1        0.195858000      2.292277000      3.489456000
6        1.739218000      2.303267000      1.967009000
7        2.331661000      1.062029000      2.013495000
6        2.324823000      0.348371000      3.116480000
1        1.786396000      0.722202000      3.986471000
6        3.032950000     -0.901851000      3.346643000
6        3.985581000     -1.473617000      2.475344000
1        4.229992000     -0.970746000      1.546124000
1        5.386862000     -3.064258000      2.136393000
6        4.641177000     -2.655691000      2.810257000
6        4.370210000     -3.312628000      4.013953000
1        4.888776000     -4.232512000      4.266709000
6        3.441657000     -2.754897000      4.896675000
1        3.233307000     -3.238676000      5.847380000
6        2.795375000     -1.566451000      4.570521000
1        2.095685000     -1.126638000      5.274602000
28      -2.778985000      0.854338000      0.352007000
15      -4.723956000      0.878032000     -0.682013000
6       -5.972928000      2.053977000      1.490453000
1       -4.957434000      2.291868000      1.794260000
6       -4.973302000     -0.816458000     -1.386510000
6       -5.931878000      2.425404000     -2.751068000
1       -6.892891000      2.177214000     -2.315978000
6       -4.742814000      1.965572000     -2.164994000
6       -6.188448000      1.341117000      0.301560000
6       -4.568815000     -1.031712000     -2.734202000
1       -4.261212000     -0.190590000     -3.343035000
6       -7.498670000      1.028085000     -0.090467000
1       -7.673652000      0.436982000     -0.983501000
6       -5.370549000     -3.222413000     -1.154620000
6       -5.350214000     -1.901386000     -0.593411000
6       -5.885022000      3.232482000     -3.888044000
1       -6.809904000      3.591991000     -4.328943000
6       -4.957379000     -3.417873000     -2.512295000
6       -4.553542000     -2.293662000     -3.273934000
1       -4.236334000     -2.440178000     -4.302932000
6       -3.513272000      2.327647000     -2.733189000
1       -2.590880000      1.995144000     -2.272424000
6       -8.357829000      2.142343000      1.874978000
1       -9.200442000      2.447106000      2.488174000
6       -7.056167000      2.455151000      2.272123000
1       -6.882542000      3.006502000      3.191148000
6       -8.578021000      1.428546000      0.694438000
1       -9.586878000      1.162252000      0.396722000
6       -4.959861000     -4.726995000     -3.062615000
1       -4.641409000     -4.858781000     -4.093122000
6       -5.776120000     -5.618491000     -0.970317000
1       -6.091926000     -6.473941000     -0.380838000
6       -3.470244000      3.122257000     -3.878377000
1       -2.510645000      3.400796000     -4.299868000
6       -5.364278000     -5.806183000     -2.311254000
1       -5.369771000     -6.802278000     -2.743233000
6       -5.772810000     -4.363750000     -0.404866000
1       -6.079141000     -4.238026000      0.626434000
6       -4.656458000      3.578230000     -4.456036000
1       -4.624860000      4.207238000     -5.340672000
15      -2.993185000     -1.118652000      1.318027000
6       -1.801893000     -2.525458000     -0.772715000
1       -1.553750000     -1.549844000     -1.179310000
6       -4.756977000     -1.422125000      1.810536000
6       -1.299582000     -2.106988000      3.391635000
1       -1.210427000     -3.022336000      2.819146000
6       -2.087217000     -1.052228000      2.915136000
6       -2.471207000     -2.631639000      0.453953000
6       -5.146395000     -1.234569000      3.165132000
1       -4.397130000     -1.025449000      3.917613000
6       -2.800475000     -3.897790000      0.963984000
1       -3.348438000     -3.981734000      1.897868000
6       -7.101497000     -1.825227000      1.226437000
6       -5.723191000     -1.716786000      0.846764000
6       -0.610141000     -1.976644000      4.599198000
1        0.017357000     -2.789879000      4.948850000
6       -7.477105000     -1.591657000      2.588469000
6       -6.465869000     -1.308469000      3.538275000
1       -6.746466000     -1.149907000      4.575950000
6       -2.159111000      0.141522000      3.655972000
1       -2.736798000      0.979878000      3.273734000
6       -1.808365000     -4.936304000     -0.975320000
1       -1.558657000     -5.830264000     -1.537868000
6       -1.482702000     -3.680091000     -1.485455000
1       -0.983627000     -3.594681000     -2.441975000
6       -2.459168000     -5.046294000      0.255161000
1       -2.724296000     -6.022560000      0.648334000
6       -8.848556000     -1.641754000      2.954653000
1       -9.117594000     -1.457346000      3.991023000
6       -9.451116000     -2.161420000      0.672395000
1      -10.219823000     -2.384834000     -0.061287000
6       -1.479816000      0.263612000      4.866291000
1       -1.544653000      1.188880000      5.430335000
6       -9.817764000     -1.918202000      2.018446000
1      -10.863532000     -1.954916000      2.307817000
6       -8.130776000     -2.116715000      0.286279000
1       -7.866839000     -2.299430000     -0.748506000
6       -0.706905000     -0.799575000      5.341548000
1       -0.172186000     -0.703180000      6.281524000
1       -0.401778000      0.537530000      1.685066000
6       -0.685396000      0.867501000      0.691076000
1       -0.098010000      0.437300000     -0.116721000
6       -1.255951000      2.104522000      0.529274000
6       -2.280481000      2.835049000      0.367329000
6       -2.779004000      4.193677000      0.428773000
6       -1.957407000      5.165482000      1.040031000
6       -2.398135000      6.480295000      1.160584000
1       -1.756048000      7.218593000      1.632221000
6       -3.655625000      6.852029000      0.673672000
1       -3.995082000      7.879204000      0.766794000
1       -5.451955000      6.172352000     -0.307185000
6       -4.472834000      5.894341000      0.071246000
6       -4.043884000      4.572862000     -0.045006000
1       -4.689097000      3.842610000     -0.511515000
1       -0.971503000      4.876145000      1.387141000
8        2.469826000      2.590840000     -0.283075000

-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





