NORB, SHIFT 14 0.000000000000000E+000 1 Ce 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 0.0000/58 ET LE PAS A 0.0159 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 -8.4100000E+02 2S 2.00 -2.1025000E+02 2P* 2.00 -2.1025000E+02 2P 4.00 -2.1025000E+02 3S 2.00 -9.3444444E+01 3P* 2.00 -9.3444444E+01 3P 4.00 -9.3444444E+01 3D* 4.00 -9.3444444E+01 3D 6.00 -9.3444444E+01 4S 2.00 -5.2562500E+01 4P* 2.00 -5.2562500E+01 4P 4.00 -5.2562500E+01 4D* 4.00 -5.2562500E+01 4D 6.00 -5.2562500E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Ce POTENTIEL DE DEPART -.580E+07 -.571E+07 -.562E+07 -.553E+07 -.544E+07 -.536E+07 -.527E+07 -.519E+07 -.511E+07 -.502E+07 -.495E+07 -.487E+07 -.479E+07 -.471E+07 -.464E+07 -.457E+07 -.449E+07 -.442E+07 -.435E+07 -.428E+07 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-.775E-01 1 Ce ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -1478.01799053271 eigenwert von 2 Zustand -236.018557859480 eigenwert von 3 Zustand -222.787775134698 eigenwert von 4 Zustand -206.375205165128 eigenwert von 5 Zustand -50.3279318069164 eigenwert von 6 Zustand -44.7280043769334 eigenwert von 7 Zustand -41.5026700681039 eigenwert von 8 Zustand -31.7174644832057 eigenwert von 9 Zustand -31.0249433716520 eigenwert von 10 Zustand -9.67864130194885 eigenwert von 11 Zustand -7.59885182270096 eigenwert von 12 Zustand -6.90590002331465 eigenwert von 13 Zustand -3.49246743525155 eigenwert von 14 Zustand -3.37099816746211 1 7.19E+00 1.126985E+00 -4.327984E+00 -1.151591E+01 9.36E-01 -1.00E+00 0.000000E+00 1.001892E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ce RADII AND CHARGE DENS. 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0.29470102D-03 0.30268106D+01 0.22780953D-03 0.30754288D+01 0.17543693D-03 0.31248280D+01 0.13458588D-03 0.31750206D+01 0.10284374D-03 0.32260195D+01 0.78275665D-04 0.32778375D+01 0.59335875D-04 0.33304879D+01 0.44794157D-04 0.33839839D+01 0.33675320D-04 0.34383393D+01 0.25209431D-04 0.34935677D+01 0.18791113D-04 0.35496832D+01 0.13946368D-04 0.36067001D+01 0.10305654D-04 0.36646329D+01 0.75821189D-05 0.37234961D+01 0.55540913D-05 0.37833049D+01 0.40510446D-05 0.38440743D+01 0.29424049D-05 0.39058199D+01 0.21286632D-05 0.39685573D+01 0.15343452D-05 0.40323023D+01 0.11024786D-05 0.40970713D+01 0.79039380D-06 0.41628806D+01 0.56590515D-06 0.42297470D+01 0.40594677D-06 0.42976875D+01 0.29052001D-06 0.43667192D+01 0.21316616D-06 0.44368598D+01 0.15073952D-06 0.45081269D+01 0.10394864D-06 0.45805389D+01 0.71256546D-07 0.46541139D+01 0.48551554D-07 0.47288708D+01 0.32878456D-07 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -1.4780180E+03 1.7752233E-06 8.2070166E-04 2.4570652E-02 6.3357642E+01 2S -2.3601856E+02 2.9218731E-04 1.3001632E-02 1.0473701E-01 1.4934569E+01 2P* -2.2278778E+02 1.8387238E-04 9.5344321E-03 8.7946936E-02 1.4914834E+01 2P -2.0637521E+02 2.2927003E-04 1.0795775E-02 9.4151539E-02 1.3509132E+01 7.0866518E+03 3S -5.0327932E+01 1.1910229E-02 8.8615942E-02 2.7827702E-01 5.3894110E+00 3P* -4.4728004E+01 1.1089846E-02 8.3522968E-02 2.6806524E-01 5.3016926E+00 3P -4.1502670E+01 1.3104803E-02 9.1055928E-02 2.8022695E-01 4.9515696E+00 1.4301501E+03 3D* -3.1717464E+01 1.0038680E-02 7.4570682E-02 2.5134770E-01 4.8164474E+00 2.3444621E+02 3D -3.1024943E+01 1.0574037E-02 7.6708765E-02 2.5516101E-01 4.7275448E+00 2.1321599E+02 4S -9.6786413E+00 3.0526894E-01 4.5816177E-01 6.3718682E-01 2.2336008E+00 4P* -7.5988518E+00 3.5818629E-01 4.8940267E-01 6.5598185E-01 2.1296172E+00 4P -6.9059000E+00 4.2092119E-01 5.3054391E-01 6.8315345E-01 2.0150457E+00 3.0832365E+02 4D* -3.4924674E+00 6.5112932E-01 6.3240398E-01 7.3842393E-01 1.7972998E+00 4.1967621E+01 4D -3.3709982E+00 6.8588031E-01 6.4894728E-01 7.4808925E-01 1.7690121E+00 3.7810394E+01 0 ET=-8.4394707E+03 EC= 9.8168850E+03 EE= 3.0384439E+03 EX=-1.9091750E+02 EN=-2.1103882E+04 1 Ce 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