NORB, SHIFT 21 0.000000000000000E+000 1 Pu1 NOMBRE D ITERATIONS 1 PRECISIO N SUR LES ENERGIES 5.00E-06 FONCTIONS D ONDE 1.00E-05 POTENTIEL 1.00E-05 L INTEGRATION EST FAITE EN 781 POINTS LE PREMIER EST EGAL A 0.0000/94 ET LE PAS A 0.0168 DANS LE SOUS PROGRAMME RESLD LA PRECISION RELATIVE A OBTENIR SUR L ENERGIE EST 1.00E-07 ET LE NOMBRE D ESSAIS 30 IDEP= 1 ICUT= 1 IPRAT= 0 ORBITALE OCCUPATION ENERGIE DE DEPART 1S 2.00 -2.2090000E+03 2S 2.00 -5.5225000E+02 2P* 2.00 -5.5225000E+02 2P 4.00 -5.5225000E+02 3S 2.00 -2.4544444E+02 3P* 2.00 -2.4544444E+02 3P 4.00 -2.4544444E+02 3D* 4.00 -2.4544444E+02 3D 6.00 -2.4544444E+02 4S 2.00 -1.3806250E+02 4P* 2.00 -1.3806250E+02 4P 4.00 -1.3806250E+02 4D* 4.00 -1.3806250E+02 4D 6.00 -1.3806250E+02 5S 2.00 -8.8360000E+01 5P* 2.00 -8.8360000E+01 5P 4.00 -8.8360000E+01 4F* 6.00 -1.3806250E+02 4F 8.00 -1.3806250E+02 5D* 4.00 -8.8360000E+01 5D 6.00 -8.8360000E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Pu1 POTENTIEL DE DEPART -.188E+08 -.185E+08 -.182E+08 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eigenwert von 19 Zustand -14.4898411245327 eigenwert von 20 Zustand -3.53202530402446 eigenwert von 21 Zustand -3.18492774854843 1 9.91E+00 1.212735E+00 -4.099190E+00 -1.400899E+01 1.03E+00 -1.00E+00 0.000000E+00 1.006643E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Pu1 RADII AND CHARGE DENS. 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0.46842861D-03 0.30592606D+01 0.35737354D-03 0.31111636D+01 0.27151263D-03 0.31639471D+01 0.20540600D-03 0.32176262D+01 0.15472425D-03 0.32722160D+01 0.11603601D-03 0.33277319D+01 0.86633060D-04 0.33841897D+01 0.64387131D-04 0.34416054D+01 0.47633055D-04 0.34999952D+01 0.35073828D-04 0.35593756D+01 0.25703829D-04 0.36197634D+01 0.18746996D-04 0.36811758D+01 0.13607273D-04 0.37436301D+01 0.98290819D-05 0.38071440D+01 0.70659385D-05 0.38717355D+01 0.50556570D-05 0.39374228D+01 0.36008645D-05 0.40042245D+01 0.25537615D-05 0.40721596D+01 0.18042498D-05 0.41412473D+01 0.12707692D-05 0.42115071D+01 0.89338188D-06 0.42829589D+01 0.62779870D-06 0.43556230D+01 0.44275692D-06 0.44295198D+01 0.31197174D-06 0.45046704D+01 0.22749907D-06 0.45810960D+01 0.15827555D-06 0.46588182D+01 0.10661617D-06 0.47378591D+01 0.71341918D-07 0.48182409D+01 0.47416574D-07 0.48999865D+01 0.31298940D-07 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -4.4866683E+03 1.7391201E-07 2.4564143E-04 1.3200281E-02 1.2808725E+02 2S -8.4426147E+02 2.3356457E-05 3.6078518E-03 5.4620002E-02 3.2507317E+01 2P* -8.1433827E+02 1.3295825E-05 2.4762975E-03 4.4119418E-02 3.2366610E+01 2P -6.5759950E+02 2.6057289E-05 3.6395411E-03 5.4636110E-02 2.3363210E+01 3.8216020E+04 3S -2.1413111E+02 8.3032500E-04 2.3361994E-02 1.4236883E-01 1.1787160E+01 3P* -2.0058719E+02 7.0242763E-04 2.0955282E-02 1.3362491E-01 1.1670366E+01 3P -1.6426321E+02 1.1461401E-03 2.7054681E-02 1.5251203E-01 9.2869328E+00 9.5684850E+03 3D* -1.4311564E+02 7.2129167E-04 2.0243037E-02 1.3133344E-01 9.1906298E+00 1.7065092E+03 3D -1.3584193E+02 8.2867225E-04 2.1857976E-02 1.3687060E-01 8.7215714E+00 1.2965094E+03 4S -5.4796791E+01 1.6669656E-02 1.0785799E-01 3.0887815E-01 5.0518186E+00 4P* -4.8666192E+01 1.6905408E-02 1.0736986E-01 3.0693021E-01 4.9343381E+00 4P -3.9092534E+01 2.6301825E-02 1.3439123E-01 3.4395508E-01 4.1162785E+00 2.5546288E+03 4D* -2.9421886E+01 2.7253224E-02 1.3304164E-01 3.3979155E-01 3.9383120E+00 4.2942000E+02 4D -2.7674867E+01 3.0749265E-02 1.4152991E-01 3.5075619E-01 3.7735860E+00 3.1727559E+02 5S -1.1798165E+01 2.9279630E-01 4.5729646E-01 6.3951721E-01 2.2555153E+00 5P* -9.3825504E+00 3.4871278E-01 4.9472558E-01 6.6371371E-01 2.1415542E+00 5P -7.0556875E+00 5.4721104E-01 6.1926468E-01 7.4281657E-01 1.8364562E+00 6.1848198E+02 4F* -1.4953658E+01 3.1576237E-02 1.3347819E-01 3.3791414E-01 3.5150969E+00 7.9384325E+01 4F -1.4489841E+01 3.3467212E-02 1.3759898E-01 3.4327839E-01 3.4532156E+00 7.4084871E+01 5D* -3.5320253E+00 9.0536704E-01 7.7490615E-01 8.2605084E-01 1.6161600E+00 8.6912974E+01 5D -3.1849277E+00 1.0359592E+00 8.2789514E-01 8.5378162E-01 1.5534748E+00 6.3259130E+01 0 ET=-2.8666300E+04 EC= 3.7678663E+04 EE= 1.0068666E+04 EX=-4.6139667E+02 EN=-7.5952233E+04 1 Pu1 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* 0.0000000 3P 2P 0.0000000 4S 1S 0.0000000 4S 2S 0.0000000 4S 3S 0.0000000 4P* 2P* 0.0000000 4P* 3P* 0.0000000 4P 2P 0.0000000 4P 3P 0.0000000 4D* 3D* 0.0000000 4D 3D 0.0000000 5S 1S 0.0000000 5S 2S 0.0000000 5S 3S 0.0000000 5S 4S 0.0000000 5P* 2P* 0.0000000 5P* 3P* 0.0000000 5P* 4P* 0.0000000 5P 2P 0.0000000 5P 3P 0.0000000 5P 4P 0.0000000 5D* 3D* 0.0000000 5D* 4D* 0.0000000 5D 3D 0.0000000 5D 4D 0.0000000