%nprocshared=12 %mem=20GB %chk=tet-NiClPhIPhen2 #p opt freq=noraman SCRF(SMD,Solvent=TetraHydroFuran) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinput gfprint pop=full tet-NiCl(Ph)(IPhen)2 0 1 C 0.45433500 0.40027600 -0.15110200 C 0.65978400 1.44513800 -0.97963200 C 2.21442700 -0.16107100 -1.51205200 N 1.39392000 -0.57376800 -0.49637900 N 1.72340900 1.09375800 -1.80171100 Ni 3.97748000 -0.69737700 -2.43807700 C 3.96042700 -2.52169200 -3.01846100 N 4.79601100 -3.45504300 -2.43668500 N 3.60059500 -3.10539400 -4.20772900 C 4.97635600 -4.55531600 -3.27759800 C 4.22703500 -4.33964900 -4.38037200 H 5.60149000 -5.38604100 -2.98954900 H 4.05921200 -4.93805600 -5.26217600 H -0.26018500 0.24101300 0.64072900 H 0.16218000 2.39777600 -1.07085800 C 2.49720200 -2.72704300 -5.06183100 C 1.21519300 -3.15691300 -4.66156700 C 2.70327800 -2.08806900 -6.29354700 C 0.12650600 -2.86249600 -5.48410100 C 1.57840200 -1.82752600 -7.08961100 C 0.28730400 -2.18938900 -6.70146200 H -0.86672900 -3.18074400 -5.17475700 H 1.72543700 -1.32560900 -8.04334200 C 5.21805000 -3.54801000 -1.04850400 C 6.39584300 -2.93756500 -0.57996100 C 4.46755800 -4.40886800 -0.22187100 C 6.76223000 -3.15400400 0.75461800 C 4.90038800 -4.61948200 1.09060000 C 6.03245800 -3.98554600 1.60692400 H 7.66202700 -2.66954800 1.12672800 H 4.32570400 -5.28762300 1.72674900 C 1.32984000 -1.84989700 0.16735700 C 0.21120000 -2.66526200 -0.09001800 C 2.26074600 -2.15936100 1.17023800 C 0.05714700 -3.82781600 0.67282900 C 2.04302700 -3.31633400 1.92523400 C 0.95596700 -4.16348600 1.69081100 H -0.79506300 -4.47504600 0.47674400 H 2.74805900 -3.56221700 2.71428300 C 2.15736200 1.96870000 -2.85959600 C 2.82416400 3.16352900 -2.54940000 C 1.80535900 1.63690500 -4.17944900 C 3.23460200 3.97405700 -3.61727200 C 2.23468900 2.47649500 -5.20849400 C 2.97083100 3.63943000 -4.94848200 H 3.77868700 4.88951200 -3.39590100 H 1.98730500 2.21769600 -6.23580800 C 5.34195000 -0.43779400 -3.80202700 C 5.29292400 0.87838500 -4.30698700 C 6.27849800 -1.29418500 -4.40486800 C 6.11353800 1.30740600 -5.35620600 H 4.61497900 1.59588500 -3.86284600 C 7.12833000 -0.87002200 -5.43302500 H 6.35748100 -2.32662500 -4.08482000 C 7.04636800 0.43431400 -5.92399900 H 6.03339300 2.33321000 -5.71281400 H 7.84412500 -1.56987200 -5.86160400 H 7.69756500 0.76582500 -6.72978000 Cl 5.07574400 0.84972500 -1.06148400 H 2.98966542 3.47921768 -1.54051451 H 3.32402322 4.24740993 -5.75502751 H 1.20966986 0.77196153 -4.38421043 H 1.08040712 -3.71262843 -3.75718150 H -0.56131810 -1.94592854 -7.30600111 H 3.67114800 -1.79313264 -6.64159902 H 3.10264593 -1.52626389 1.35810110 H -0.52983945 -2.39743642 -0.81391716 H 0.83649243 -5.06632805 2.25250670 H 6.31812509 -4.11791610 2.62955417 H 7.03060497 -2.34068551 -1.20101825 H 3.57641116 -4.89107629 -0.56572050 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 **** Cl N C H 0 6-31G* **** 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