NORB, SHIFT 5 0.000000000000000E+000 1 Ni1 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 0.0001/28 ET LE PAS A 0.0136 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 -1.9600000E+02 2S 2.00 -4.9000000E+01 2P* 2.00 -4.9000000E+01 2P 4.00 -4.9000000E+01 3S 2.00 -2.1777778E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Ni1 POTENTIEL DE DEPART -.560E+06 -.553E+06 -.545E+06 -.538E+06 -.531E+06 -.523E+06 -.516E+06 -.509E+06 -.502E+06 -.496E+06 -.489E+06 -.482E+06 -.476E+06 -.469E+06 -.463E+06 -.457E+06 -.450E+06 -.444E+06 -.438E+06 -.432E+06 -.427E+06 -.421E+06 -.415E+06 -.410E+06 -.404E+06 -.399E+06 -.393E+06 -.388E+06 -.383E+06 -.377E+06 -.372E+06 -.367E+06 -.362E+06 -.357E+06 -.353E+06 -.348E+06 -.343E+06 -.338E+06 -.334E+06 -.329E+06 -.325E+06 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-30.3236731735853 eigenwert von 5 Zustand -3.59155127490830 1 1.80E+01 5.641390E-01 -1.212099E+01 -3.012796E+01 8.35E-01 -1.00E+00 0.000000E+00 1.014200E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ni1 RADII AND CHARGE DENS. 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ALTERNATELY 0.10000000D-03 0.38210819D-04 0.10126765D-03 0.39183217D-04 0.10255137D-03 0.40180350D-04 0.10385136D-03 0.41202848D-04 0.10516783D-03 0.42251353D-04 0.10650099D-03 0.43326529D-04 0.10785106D-03 0.44429053D-04 0.10921823D-03 0.45559619D-04 0.11060273D-03 0.46718941D-04 0.11200479D-03 0.47907750D-04 0.11342462D-03 0.49126795D-04 0.11486245D-03 0.50376845D-04 0.11631850D-03 0.51658687D-04 0.11779301D-03 0.52973130D-04 0.11928622D-03 0.54321001D-04 0.12079835D-03 0.55703152D-04 0.12232965D-03 0.57120452D-04 0.12388036D-03 0.58573795D-04 0.12545073D-03 0.60064097D-04 0.12704101D-03 0.61592297D-04 0.12865144D-03 0.63159358D-04 0.13028229D-03 0.64766268D-04 0.13193382D-03 0.66414039D-04 0.13360628D-03 0.68103708D-04 0.13529994D-03 0.69836341D-04 0.13701507D-03 0.71613030D-04 0.13875194D-03 0.73434893D-04 0.14051083D-03 0.75303078D-04 0.14229201D-03 0.77218761D-04 0.14409578D-03 0.79183150D-04 0.14592241D-03 0.81197482D-04 0.14777219D-03 0.83263025D-04 0.14964543D-03 0.85381080D-04 0.15154241D-03 0.87552980D-04 0.15346344D-03 0.89780094D-04 0.15540882D-03 0.92063824D-04 0.15737886D-03 0.94405607D-04 0.15937387D-03 0.96806918D-04 0.16139417D-03 0.99269269D-04 0.16344009D-03 0.10179421D-03 0.16551194D-03 0.10438333D-03 0.16761005D-03 0.10703825D-03 0.16973476D-03 0.10976066D-03 0.17188640D-03 0.11255226D-03 0.17406532D-03 0.11541481D-03 0.17627186D-03 0.11835011D-03 0.17850637D-03 0.12136001D-03 0.18076921D-03 0.12444640D-03 0.18306073D-03 0.12761122D-03 0.18538130D-03 0.13085647D-03 0.18773128D-03 0.13418418D-03 0.19011106D-03 0.13759645D-03 0.19252100D-03 0.14109542D-03 0.19496150D-03 0.14468330D-03 0.19743293D-03 0.14836234D-03 0.19993568D-03 0.15213486D-03 0.20247017D-03 0.15600323D-03 0.20503678D-03 0.15996987D-03 0.20763593D-03 0.16403728D-03 0.21026803D-03 0.16820803D-03 0.21293349D-03 0.17248473D-03 0.21563275D-03 0.17687006D-03 0.21836621D-03 0.18136679D-03 0.22113433D-03 0.18597775D-03 0.22393754D-03 0.19070582D-03 0.22677629D-03 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0.14786312D-04 0.14199934D+01 0.11948814D-04 0.14379940D+01 0.96288325D-05 0.14562227D+01 0.77373482D-05 0.14746825D+01 0.61996315D-05 0.14933763D+01 0.49531357D-05 0.15123071D+01 0.39456667D-05 0.15314779D+01 0.31338010D-05 0.15508917D+01 0.24815222D-05 0.15705516D+01 0.19590489D-05 0.15904607D+01 0.15418328D-05 0.16106221D+01 0.12097024D-05 0.16310392D+01 0.94613514D-06 0.16517151D+01 0.73764131D-06 0.16726530D+01 0.57324276D-06 0.16938564D+01 0.44403477D-06 0.17153286D+01 0.34281838D-06 0.17370730D+01 0.26379315D-06 0.17590930D+01 0.20230142D-06 0.17813921D+01 0.15461577D-06 0.18039740D+01 0.11776370D-06 0.18268420D+01 0.89383583D-07 0.18500000D+01 0.67604342D-07 0.18734515D+01 0.50950454D-07 0.18972003D+01 0.38261201D-07 0.19212502D+01 0.28627697D-07 0.19456049D+01 0.21340835D-07 0.19702684D+01 0.15849417D-07 0.19952445D+01 0.11726583D-07 0.20205372D+01 0.86430122D-08 0.20461506D+01 0.63456070D-08 0.20720886D+01 0.46406014D-08 0.20983555D+01 0.33802342D-08 0.21249553D+01 0.24522733D-08 0.21518923D+01 0.17718151D-08 0.21791707D+01 0.12748908D-08 0.22067950D+01 0.91350316D-09 0.22347694D+01 0.65178855D-09 0.22630985D+01 0.46306291D-09 0.22917867D+01 0.32755684D-09 0.23208385D+01 0.23068720D-09 0.23502586D+01 0.16174364D-09 0.23800517D+01 0.11289500D-09 0.24102224D+01 0.78441037D-10 0.24407756D+01 0.54251416D-10 0.24717161D+01 0.37347135D-10 0.25030488D+01 0.25589595D-10 0.25347787D+01 0.17450756D-10 0.25669109D+01 0.11844042D-10 0.25994503D+01 0.80005350D-11 0.26324022D+01 0.53787730D-11 0.26657719D+01 0.35993562D-11 0.26995646D+01 0.23977795D-11 0.27337856D+01 0.15905575D-11 0.27684404D+01 0.10511418D-11 0.28035346D+01 0.69269189D-12 0.28390736D+01 0.45461606D-12 0.28750631D+01 0.30048132D-12 0.29115089D+01 0.19489120D-12 0.29484166D+01 0.12465913D-12 0.29857922D+01 0.79285873D-13 0.30236416D+01 0.50139068D-13 0.30619708D+01 0.31523456D-13 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -1.8332719E+01 7.6024122E-03 5.3807905E-02 1.9951890E-01 7.6359956E+00 0 ET=-4.4763215E+01 EC= 7.2021468E+01 EE= 9.4510413E+00 EX=-4.0597943E+00 EN=-1.2217593E+02