NORB, SHIFT 21 0.000000000000000E+000 1 Np 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 0.0000/93 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 -2.1622500E+03 2S 2.00 -5.4056250E+02 2P* 2.00 -5.4056250E+02 2P 4.00 -5.4056250E+02 3S 2.00 -2.4025000E+02 3P* 2.00 -2.4025000E+02 3P 4.00 -2.4025000E+02 3D* 4.00 -2.4025000E+02 3D 6.00 -2.4025000E+02 4S 2.00 -1.3514062E+02 4P* 2.00 -1.3514062E+02 4P 4.00 -1.3514062E+02 4D* 4.00 -1.3514062E+02 4D 6.00 -1.3514062E+02 5S 2.00 -8.6490000E+01 5P* 2.00 -8.6490000E+01 5P 4.00 -8.6490000E+01 4F* 6.00 -1.3514062E+02 4F 8.00 -1.3514062E+02 5D* 4.00 -8.6490000E+01 5D 6.00 -8.6490000E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Np POTENTIEL DE DEPART -.930E+07 -.915E+07 -.901E+07 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-.107E+00 -.105E+00 -.103E+00 -.102E+00 -.100E+00 -.985E-01 -.969E-01 -.954E-01 -.939E-01 -.924E-01 -.909E-01 -.895E-01 -.881E-01 -.867E-01 -.853E-01 -.840E-01 -.827E-01 -.814E-01 1 Np ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -4368.87082073840 eigenwert von 2 Zustand -818.741279144718 eigenwert von 3 Zustand -789.552902185517 eigenwert von 4 Zustand -641.082827709172 eigenwert von 5 Zustand -206.920827905308 eigenwert von 6 Zustand -193.695415382433 eigenwert von 7 Zustand -159.388043477534 eigenwert von 8 Zustand -138.609576668105 eigenwert von 9 Zustand -131.693842741048 eigenwert von 10 Zustand -52.5812302808523 eigenwert von 11 Zustand -46.6141570952941 eigenwert von 12 Zustand -37.6165703387229 eigenwert von 13 Zustand -28.1633745575299 eigenwert von 14 Zustand -26.5151592627374 eigenwert von 15 Zustand -11.2472100806908 eigenwert von 16 Zustand -8.91242511307700 eigenwert von 17 Zustand -6.74750191524786 eigenwert von 18 Zustand -14.0823231351668 eigenwert von 19 Zustand -13.6486875342513 eigenwert von 20 Zustand -3.33766416522891 eigenwert von 21 Zustand -3.01515701570656 1 8.95E+00 1.251122E+00 -3.810388E+00 -1.276409E+01 1.02E+00 -1.00E+00 0.000000E+00 1.015981E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Np RADII AND CHARGE DENS. 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0.72581305D-01 0.16901608D-04 0.74293059D-01 0.17172556D-04 0.76045120D-01 0.17447847D-04 0.77838435D-01 0.17727552D-04 0.79673973D-01 0.18011740D-04 0.81552726D-01 0.18300484D-04 0.83475708D-01 0.18593857D-04 0.85443958D-01 0.18891933D-04 0.87458538D-01 0.19194788D-04 0.89520534D-01 0.19502497D-04 0.91631062D-01 0.19815139D-04 0.93791258D-01 0.20132794D-04 0.96002288D-01 0.20455540D-04 0.98265346D-01 0.20783461D-04 0.10058165D+00 0.21116638D-04 0.10295245D+00 0.21455156D-04 0.10537903D+00 0.21799101D-04 0.10786268D+00 0.22148560D-04 0.11040476D+00 0.22503621D-04 0.11300663D+00 0.22864374D-04 0.11566969D+00 0.23230911D-04 0.11839537D+00 0.23603323D-04 0.12118515D+00 0.23981705D-04 0.12404052D+00 0.24366153D-04 0.12696302D+00 0.24756764D-04 0.12995422D+00 0.25153637D-04 0.13301574D+00 0.25556872D-04 0.13614922D+00 0.25966571D-04 0.13935633D+00 0.26382838D-04 0.14263882D+00 0.26805778D-04 0.14599844D+00 0.27235499D-04 0.14943699D+00 0.27672108D-04 0.15295633D+00 0.28115716D-04 0.15655834D+00 0.28566436D-04 0.16024495D+00 0.29024381D-04 0.16401815D+00 0.29489668D-04 0.16787996D+00 0.29962413D-04 0.17183245D+00 0.30442737D-04 0.17587775D+00 0.30930762D-04 0.18001801D+00 0.31426609D-04 0.18425545D+00 0.31930405D-04 0.18859236D+00 0.32442278D-04 0.19303105D+00 0.32962357D-04 0.19757389D+00 0.33490772D-04 0.20222333D+00 0.34027659D-04 0.20698184D+00 0.34573153D-04 0.21185198D+00 0.35127391D-04 0.21683634D+00 0.35690514D-04 0.22193759D+00 0.36262665D-04 0.22715847D+00 0.36843987D-04 0.23250175D+00 0.37434629D-04 0.23797029D+00 0.38034739D-04 0.24356701D+00 0.38644470D-04 0.24929490D+00 0.39263975D-04 0.25515701D+00 0.39893411D-04 0.26115648D+00 0.40532938D-04 0.26729648D+00 0.41182717D-04 0.27358031D+00 0.41842912D-04 0.28001131D+00 0.42513691D-04 0.28659289D+00 0.43195223D-04 0.29332857D+00 0.43887681D-04 0.30022192D+00 0.44591239D-04 0.30727662D+00 0.45306076D-04 0.31449641D+00 0.46032373D-04 0.32188513D+00 0.46770313D-04 0.32944670D+00 0.47520082D-04 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-8.1874128E+02 2.4910964E-05 3.7294902E-03 5.5558194E-02 3.1777256E+01 2P* -7.8955290E+02 1.4223374E-05 2.5655274E-03 4.4940315E-02 3.1648598E+01 2P -6.4108283E+02 2.7358329E-05 3.7299118E-03 5.5313776E-02 2.3072009E+01 3.6737311E+04 3S -2.0692083E+02 8.8617968E-04 2.4142197E-02 1.4475171E-01 1.1537743E+01 3P* -1.9369542E+02 7.5092859E-04 2.1675155E-02 1.3593074E-01 1.1425512E+01 3P -1.5938804E+02 1.2090891E-03 2.7789782E-02 1.5458384E-01 9.1561644E+00 9.1530763E+03 3D* -1.3860958E+02 7.6307666E-04 2.0820570E-02 1.3319537E-01 9.0608375E+00 1.6310145E+03 3D -1.3169384E+02 8.7398390E-04 2.2442929E-02 1.3868173E-01 8.6087803E+00 1.2472332E+03 4S -5.2581230E+01 1.7902700E-02 1.1174683E-01 3.1440186E-01 4.9448912E+00 4P* -4.6614157E+01 1.8199787E-02 1.1136944E-01 3.1260023E-01 4.8291825E+00 4P -3.7616570E+01 2.8045562E-02 1.3871920E-01 3.4944676E-01 4.0479670E+00 2.4285759E+03 4D* -2.8163375E+01 2.9250091E-02 1.3773194E-01 3.4570051E-01 3.8698602E+00 4.0695473E+02 4D -2.6515159E+01 3.2940616E-02 1.4637712E-01 3.5667623E-01 3.7108841E+00 3.0270334E+02 5S -1.1247210E+01 3.1870036E-01 4.7687767E-01 6.5304857E-01 2.2021040E+00 5P* -8.9124251E+00 3.8152336E-01 5.1719475E-01 6.7859819E-01 2.0886790E+00 5P -6.7475019E+00 5.9306746E-01 6.4440203E-01 7.5771935E-01 1.7983752E+00 5.8220848E+02 4F* -1.4082323E+01 3.4496259E-02 1.3918560E-01 3.4484612E-01 3.4487274E+00 7.5205791E+01 4F -1.3648688E+01 3.6537475E-02 1.4342446E-01 3.5024061E-01 3.3890577E+00 7.0285275E+01 5D* -3.3376642E+00 9.9550612E-01 8.1202026E-01 8.4555784E-01 1.5774531E+00 8.1082733E+01 5D -3.0151570E+00 1.1363895E+00 8.6655186E-01 8.7344941E-01 1.5174419E+00 5.9447897E+01 0 ET=-2.7958292E+04 EC= 3.6357137E+04 EE= 9.8943663E+03 EX=-4.5347335E+02 EN=-7.3756322E+04 1 Np 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000 3P* 2P* -0.0000001 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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0.17971175D-08 0.25184751D+01 0.12915260D-08 0.25509071D+01 0.92423994D-09 0.25837568D+01 0.65856346D-09 0.26170296D+01 0.46721628D-09 0.26507308D+01 0.33000588D-09 0.26848660D+01 0.23205157D-09 0.27194408D+01 0.16243593D-09 0.27544608D+01 0.11318531D-09 0.27899318D+01 0.78502635D-10 0.28258596D+01 0.54192690D-10 0.28622501D+01 0.37233718D-10 0.28991092D+01 0.25459478D-10 0.29364429D+01 0.17324484D-10 0.29742574D+01 0.11731477D-10 0.30125589D+01 0.79052564D-11 0.30513536D+01 0.53008848D-11 0.30906479D+01 0.35372203D-11 0.31304482D+01 0.23490424D-11 0.31707610D+01 0.15527604D-11 0.32115930D+01 0.10219475D-11 0.32529508D+01 0.67002310D-12 0.32948412D+01 0.43799431D-12 0.33372710D+01 0.28526658D-12 0.33802473D+01 0.18710637D-12 0.34237769D+01 0.12049053D-12 0.34678672D+01 0.76495667D-13 0.35125252D+01 0.48281392D-13 0.35577583D+01 0.30293472D-13 0.36035739D+01 0.18893459D-13 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -1.3278076E+01 1.3580669E-02 7.1759622E-02 2.3026418E-01 6.6259715E+00 0 ET=-3.3576276E+01 EC= 5.4513982E+01 EE= 8.1935147E+00 EX=-3.5201720E+00 EN=-9.2763601E+01