NORB, SHIFT 21 0.000000000000000E+000 1 Am 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 0.0000/95 ET LE PAS A 0.0158 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 -2.2562500E+03 2S 2.00 -5.6406250E+02 2P* 2.00 -5.6406250E+02 2P 4.00 -5.6406250E+02 3S 2.00 -2.5069444E+02 3P* 2.00 -2.5069444E+02 3P 4.00 -2.5069444E+02 3D* 4.00 -2.5069444E+02 3D 6.00 -2.5069444E+02 4S 2.00 -1.4101562E+02 4P* 2.00 -1.4101562E+02 4P 4.00 -1.4101562E+02 4D* 4.00 -1.4101562E+02 4D 6.00 -1.4101562E+02 5S 2.00 -9.0250000E+01 5P* 2.00 -9.0250000E+01 5P 4.00 -9.0250000E+01 4F* 6.00 -1.4101562E+02 4F 8.00 -1.4101562E+02 5D* 4.00 -9.0250000E+01 5D 6.00 -9.0250000E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Am POTENTIEL DE DEPART -.950E+07 -.935E+07 -.920E+07 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von 19 Zustand -15.6183161311834 eigenwert von 20 Zustand -3.97939634158765 eigenwert von 21 Zustand -3.60262346885508 1 1.06E+01 1.192826E+00 -4.456388E+00 -1.506485E+01 1.04E+00 -1.00E+00 0.000000E+00 1.019392E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Am RADII AND CHARGE DENS. 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-8.7018728E+02 2.1936467E-05 3.4933496E-03 5.3722688E-02 3.3238280E+01 2P* -8.3967711E+02 1.2443830E-05 2.3916436E-03 4.3326595E-02 3.3092573E+01 2P -6.7442777E+02 2.4847737E-05 3.5536265E-03 5.3984438E-02 2.3650298E+01 3.9715713E+04 3S -2.2166138E+02 7.7974962E-04 2.2634127E-02 1.4011125E-01 1.2034345E+01 3P* -2.0784525E+02 6.5818144E-04 2.0277122E-02 1.3141510E-01 1.1916701E+01 3P -1.6944506E+02 1.0882419E-03 2.6363698E-02 1.5054323E-01 9.4143071E+00 9.9887647E+03 3D* -1.4794719E+02 6.8273652E-04 1.9695987E-02 1.2954447E-01 9.3192706E+00 1.7839656E+03 3D -1.4030576E+02 7.8677723E-04 2.1304105E-02 1.3513348E-01 8.8328327E+00 1.3465226E+03 4S -5.7271745E+01 1.5572359E-02 1.0425632E-01 3.0365224E-01 5.1600384E+00 4P* -5.1000873E+01 1.5743465E-02 1.0362450E-01 3.0149740E-01 5.0424506E+00 4P -4.0821906E+01 2.4763002E-02 1.3044936E-01 3.3887119E-01 4.1821214E+00 2.6829738E+03 4D* -3.0954564E+01 2.5474948E-02 1.2870652E-01 3.3421823E-01 4.0062608E+00 4.5291087E+02 4D -2.9104443E+01 2.8803761E-02 1.3707662E-01 3.4521585E-01 3.8350230E+00 3.3225050E+02 5S -1.2627627E+01 2.6851891E-01 4.3810600E-01 6.2591344E-01 2.3144743E+00 5P* -1.0133545E+01 3.1766523E-01 4.7246431E-01 6.4857158E-01 2.2006317E+00 5P -7.6178523E+00 5.0350383E-01 5.9445514E-01 7.2777608E-01 1.8783240E+00 6.6068222E+02 4F* -1.6113907E+01 2.8989412E-02 1.2818194E-01 3.3132564E-01 3.5812623E+00 8.3728058E+01 4F -1.5618316E+01 3.0747772E-02 1.3219949E-01 3.3667213E-01 3.5170228E+00 7.8022226E+01 5D* -3.9793963E+00 8.1431567E-01 7.3634881E-01 8.0539233E-01 1.6604239E+00 9.3962833E+01 5D -3.6026235E+00 9.3284531E-01 7.8727517E-01 8.3277110E-01 1.5948049E+00 6.7893681E+01 0 ET=-2.9398129E+04 EC= 3.9006122E+04 EE= 1.0244715E+04 EX=-4.6934643E+02 EN=-7.8179620E+04 1 Am 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* 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PN-1 PN eigenwert von 1 Zustand -18.1185287064164 1 7.20E+00 1.294797E-01 -4.680140E+01 -5.399839E+01 1.32E-01 -1.00E+00 0.000000E+00 1.016110E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 O RADII AND CHARGE DENS. 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0.15608415D-09 0.23882981D+01 0.10850484D-09 0.24188917D+01 0.75078721D-10 0.24498772D+01 0.51705440D-10 0.24812596D+01 0.35438971D-10 0.25130440D+01 0.24172692D-10 0.25452356D+01 0.16407459D-10 0.25778395D+01 0.11081616D-10 0.26108611D+01 0.74470331D-11 0.26443056D+01 0.49791451D-11 0.26781786D+01 0.33120019D-11 0.27124855D+01 0.21916138D-11 0.27472319D+01 0.14426112D-11 0.27824234D+01 0.94454364D-12 0.28180656D+01 0.61512074D-12 0.28541644D+01 0.39842524D-12 0.28907257D+01 0.25666768D-12 0.29277553D+01 0.16445045D-12 0.29652592D+01 0.10479958D-12 0.30032435D+01 0.66435483D-13 0.30417144D+01 0.41904378D-13 0.30806781D+01 0.26313788D-13 0.31201410D+01 0.16459816D-13 0.31601093D+01 0.10256006D-13 0.32005896D+01 0.64289585D-14 0.32415885D+01 0.39579938D-14 0.32831126D+01 0.24011103D-14 0.33251686D+01 0.14473334D-14 0.33677633D+01 0.86678004D-15 0.34109036D+01 0.51569985D-15 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -1.8118529E+01 7.6690302E-03 5.4043618E-02 1.9995362E-01 7.6194960E+00 0 ET=-4.4317308E+01 EC= 7.2215052E+01 EE= 9.4305878E+00 EX=-4.0510117E+00 EN=-1.2191194E+02