C C 6 4.00000000000 12.0110000000 20.7385038158 2 5 1 4 false =============================================================================== C Z= 6 Mass= 12.011 Charge= 0.17977+309 Lmxo=2 Lmxkb= 1 BasisType=nodes Semic=F L=0 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=0 (2s) splnorm: 0.15000 vcte: 40.000 rinn: -0.90000 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 4.5114 4.5114 lambdas: 1.0000 1.0000 L=1 Nsemic=0 Cnfigmx=2 i=1 nzeta=2 polorb=1 (2p) (to be polarized perturbatively) splnorm: 0.15000 vcte: 40.000 rinn: 4.9464 qcoe: 0.0000 qyuk: 0.0000 qwid: 0.10000E-01 rcs: 5.4904 5.4904 lambdas: 1.0000 1.0000 L=2 Nsemic=0 Cnfigmx=3 i=1 nzeta=0 polorb=0 (3d) (perturbative polarization orbital) (from 2p) ------------------------------------------------------------------------------- L=0 Nkbl=1 erefs: 0.17977+309 L=1 Nkbl=1 erefs: 0.17977+309 =============================================================================== C pb nrl pcec ONCVPSP-3.2017-10-31Hamann's oncvpsp 2s 2.00 r= 1.20/2p 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