%nprocshared=8
%mem=20GB
%chk=NiP4_PMePh2_QOVXAA_spbb
#p sp b3lyp/genecp scrf=(smd,solvent=Tetrahydrofuran) nosymm empiricaldispersion=gd3 gfinput gfprint pop=full scf=(maxcyc=400,xqc)

NiP4 PMePh2 from CCDC QOVXAA

0 1
 Ni                 9.59031000   10.54489800    4.13449400
 P                  9.87146800   10.62134100    1.92237500
 C                  8.65761800    9.75601500    0.81128400
 C                  7.52397300   10.41534300    0.30694100
 H                  7.39665700   11.48197600    0.46109400
 C                  6.54045100    9.71644600   -0.39894900
 H                  5.67123900   10.24924900   -0.77695700
 C                  6.67334100    8.34394900   -0.62267500
 H                  5.90719900    7.80005300   -1.16891100
 C                  7.80715500    7.67943900   -0.14481600
 H                  7.93011500    6.61357300   -0.32113000
 C                  8.78660800    8.37778900    0.56176000
 H                  9.65572900    7.84194500    0.92929300
 C                 11.45461400    9.91898400    1.25612800
 C                 11.99216300    8.79464100    1.90215900
 H                 11.47276900    8.37774000    2.75750000
 C                 13.19301600    8.22396800    1.47436100
 H                 13.58519900    7.35070600    1.98908300
 C                 13.88904600    8.78522000    0.40025000
 H                 14.83204400    8.35480700    0.07299600
 C                 13.36400500    9.90448100   -0.25229200
 H                 13.89823600   10.34717500   -1.08947700
 C                 12.15250700   10.46113800    0.16566500
 H                 11.76819500   11.33019100   -0.35832100
 C                  9.87591400   12.32571300    1.18371100
 H                  9.86814100   12.32920600    0.08888700
 H                 10.76620600   12.85065800    1.54408300
 H                  8.99973600   12.86941800    1.54666400
 P                  7.81248900   11.83305100    4.60153700
 C                  6.88495300   11.55674000    6.18703700
 C                  7.19289300   12.27375300    7.35741600
 H                  7.92532000   13.07396800    7.32413600
 C                  6.56370500   11.97935300    8.56869200
 H                  6.81621100   12.55309200    9.45726000
 C                  5.60997500   10.95958800    8.63816400
 H                  5.12125600   10.72846600    9.58112400
 C                  5.28340200   10.24876700    7.48082200
 H                  4.53801400    9.45812100    7.51504600
 C                  5.91044800   10.54639600    6.26830500
 H                  5.63723200    9.97716700    5.38682800
 C                  8.02798800   13.67866900    4.61893600
 C                  7.02729700   14.57342300    5.03608000
 H                  6.09018700   14.19366700    5.43490000
 C                  7.23122300   15.95188400    4.95652200
 H                  6.45167800   16.63312600    5.28888200
 C                  8.43425700   16.45814100    4.45006800
 H                  8.59039500   17.53230500    4.38983200
 C                  9.43076800   15.57788100    4.02533200
 H                 10.37000400   15.95608300    3.62978700
 C                  9.22413000   14.19833200    4.11366200
 H                  9.99025800   13.50553100    3.78634700
 C                  6.39111700   11.77595200    3.39594600
 H                  5.53313300   12.35332200    3.75680000
 H                  6.08146600   10.74645900    3.20907100
 H                  6.73454400   12.20670800    2.45231900
 P                  9.09892300    8.55186700    5.01251600
 C                 10.06402400    7.05019800    4.49069000
 C                 11.24938400    6.68408200    5.15014200
 H                 11.55819300    7.20679500    6.04895900
 C                 12.05244000    5.64844000    4.66490800
 H                 12.96562400    5.38580600    5.19356100
 C                 11.68416900    4.95173200    3.51131900
 H                 12.30995100    4.14830900    3.13180100
 C                 10.49682600    5.29246000    2.85611000
 H                 10.19120500    4.75110900    1.96406000
 C                  9.69638400    6.32742500    3.34157400
 H                  8.78020600    6.57759800    2.81638900
 C                  7.37130700    7.92378600    4.75649200
 C                  6.74620800    8.22139100    3.53554100
 H                  7.28528100    8.79667500    2.79217900
 C                  5.43729900    7.80930800    3.27552100
 H                  4.97962200    8.04980500    2.31949200
 C                  4.72093300    7.10699600    4.24827500
 H                  3.69593500    6.79894400    4.05855400
 C                  5.33204700    6.80239200    5.46829200
 H                  4.78276400    6.25509400    6.23054800
 C                  6.64900800    7.19792200    5.71667700
 H                  7.09813700    6.94726200    6.67200100
 C                  9.26291100    8.44852400    6.86142800
 H                  9.16184800    7.43125400    7.25372100
 H                  8.49656500    9.09003600    7.30794900
 H                 10.23912900    8.84253600    7.15600500
 P                 11.56535900   11.16998300    4.99441200
 C                 11.61672700   11.87597000    6.71185900
 C                 10.46879900   11.75001400    7.50153000
 H                  9.58387300   11.30399300    7.06262700
 C                 10.45666300   12.18307400    8.83048600
 H                  9.55089000   12.07542300    9.42177800
 C                 11.60269700   12.75465100    9.38569700
 H                 11.59926300   13.09771700   10.41721900
 C                 12.75882400   12.88587300    8.60726400
 H                 13.65445800   13.33032000    9.03463200
 C                 12.76776100   12.44598000    7.28269100
 H                 13.67120000   12.55640500    6.68876800
 C                 12.60161700   12.39813600    4.06076600
 C                 12.51110800   13.78019000    4.30693300
 H                 11.89436100   14.14454900    5.12211700
 C                 13.21153500   14.69886700    3.52269400
 H                 13.12771500   15.76143900    3.73811700
 C                 14.02209200   14.25612000    2.47320400
 H                 14.56551800   14.97067100    1.86037800
 C                 14.13448900   12.88573200    2.22729800
 H                 14.76585300   12.52374800    1.41976400
 C                 13.43555800   11.96676600    3.01414800
 H                 13.54045600   10.90950000    2.79758600
 C                 12.84305600    9.83482700    5.26077300
 H                 13.81909900   10.25909200    5.52054100
 H                 12.94299000    9.21083600    4.37131400
 H                 12.50602700    9.20455500    6.08760400

 Ni     0
S   1   1.00
      7.6200000              1.0000000
S   1   1.00
      2.2940000              1.0000000
S   1   1.00
      0.8760000              1.0000000
S   1   1.00
      0.1153000              1.0000000
S   1   1.00
      0.0396000              1.0000000
P   1   1.00
     23.6600000              1.0000000
P   1   1.00
      2.8930000              1.0000000
P   1   1.00
      0.9435000              1.0000000
P   1   1.00
      0.0840000              1.0000000
P   1   1.00
      0.0240000              1.0000000
D   3   1.00
     42.7200000              0.0372699
     11.7600000              0.1956103
      3.8170000              0.4561273
D   1   1.00
      1.1690000              1.0000000
D   1   1.00
      0.2836000              1.0000000
F   1   1.00
      3.1300000              1.0000000
****
P C H 0
6-311+G(d,p)
****

Ni     0
Ni-ECP     2     10
d-ul potential
  3
1    469.9324331            -10.0000000
2     85.4236411            -69.4084805
2     21.2674984            -12.0951020
s-ul potential
  4
0    162.1686097              3.0000000
1    176.5333232             22.0253618
2     68.9562010            443.0181088
2     13.5792838            145.5696411
p-ul potential
  4
0     69.0181506              5.0000000
1    275.5955596              4.9882824
2     47.1315453            256.6945853
2     12.9874075             78.4754450



