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-24.9618630680970 eigenwert von 5 Zustand -2.90157659997980 1 1.43E+01 6.217820E-01 -9.836954E+00 -2.410785E+01 8.45E-01 -1.00E+00 0.000000E+00 1.013774E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Fe RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.18702712D-02 0.10129479D-03 0.19179883D-02 0.10260634D-03 0.19669211D-02 0.10393487D-03 0.20171005D-02 0.10528061D-03 0.20685582D-02 0.10664377D-03 0.21213265D-02 0.10802458D-03 0.21754390D-02 0.10942327D-03 0.22309297D-02 0.11084006D-03 0.22878336D-02 0.11227521D-03 0.23461867D-02 0.11372893D-03 0.24060258D-02 0.11520148D-03 0.24673885D-02 0.11669309D-03 0.25303137D-02 0.11820402D-03 0.25948410D-02 0.11973451D-03 0.26610111D-02 0.12128482D-03 0.27288657D-02 0.12285520D-03 0.27984475D-02 0.12444591D-03 0.28698005D-02 0.12605722D-03 0.29429696D-02 0.12768939D-03 0.30180009D-02 0.12934270D-03 0.30949417D-02 0.13101741D-03 0.31738403D-02 0.13271381D-03 0.32547466D-02 0.13443217D-03 0.33377114D-02 0.13617278D-03 0.34227870D-02 0.13793593D-03 0.35100269D-02 0.13972190D-03 0.35994860D-02 0.14153101D-03 0.36912207D-02 0.14336353D-03 0.37852885D-02 0.14521978D-03 0.38817487D-02 0.14710007D-03 0.39806619D-02 0.14900470D-03 0.40820904D-02 0.15093400D-03 0.41860978D-02 0.15288827D-03 0.42927495D-02 0.15486785D-03 0.44021126D-02 0.15687306D-03 0.45142557D-02 0.15890423D-03 0.46292494D-02 0.16096170D-03 0.47471657D-02 0.16304581D-03 0.48680787D-02 0.16515691D-03 0.49920643D-02 0.16729534D-03 0.51192004D-02 0.16946146D-03 0.52495666D-02 0.17165562D-03 0.53832449D-02 0.17387820D-03 0.55203189D-02 0.17612955D-03 0.56608747D-02 0.17841005D-03 0.58050003D-02 0.18072008D-03 0.59527861D-02 0.18306002D-03 0.61043246D-02 0.18543026D-03 0.62597109D-02 0.18783119D-03 0.64190422D-02 0.19026320D-03 0.65824183D-02 0.19272670D-03 0.67499414D-02 0.19522210D-03 0.69217163D-02 0.19774981D-03 0.70978507D-02 0.20031025D-03 0.72784545D-02 0.20290385D-03 0.74636408D-02 0.20553102D-03 0.76535253D-02 0.20819221D-03 0.78482267D-02 0.21088785D-03 0.80478666D-02 0.21361840D-03 0.82525698D-02 0.21638431D-03 0.84624640D-02 0.21918602D-03 0.86776804D-02 0.22202401D-03 0.88983533D-02 0.22489875D-03 0.91246202D-02 0.22781071D-03 0.93566225D-02 0.23076038D-03 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0.21941987D-01 0.35737363D-03 0.22497939D-01 0.36200085D-03 0.23067905D-01 0.36668799D-03 0.23652238D-01 0.37143582D-03 0.24251296D-01 0.37624513D-03 0.24865447D-01 0.38111670D-03 0.25495068D-01 0.38605135D-03 0.26140546D-01 0.39104989D-03 0.26802277D-01 0.39611316D-03 0.27480667D-01 0.40124198D-03 0.28176131D-01 0.40643721D-03 0.28889096D-01 0.41169970D-03 0.29619998D-01 0.41703034D-03 0.30369284D-01 0.42242999D-03 0.31137413D-01 0.42789956D-03 0.31924853D-01 0.43343995D-03 0.32732087D-01 0.43905208D-03 0.33559607D-01 0.44473687D-03 0.34407918D-01 0.45049526D-03 0.35277537D-01 0.45632822D-03 0.36168995D-01 0.46223669D-03 0.37082833D-01 0.46822168D-03 0.38019610D-01 0.47428415D-03 0.38979893D-01 0.48042512D-03 0.39964268D-01 0.48664560D-03 0.40973332D-01 0.49294663D-03 0.42007699D-01 0.49932924D-03 0.43067994D-01 0.50579449D-03 0.44154863D-01 0.51234345D-03 0.45268962D-01 0.51897720D-03 0.46410968D-01 0.52569685D-03 0.47581570D-01 0.53250351D-03 0.48781477D-01 0.53939830D-03 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ALTERNATELY 0.10000000D-03 0.29605816D-03 0.10127906D-03 0.30362178D-03 0.10257449D-03 0.31137848D-03 0.10388648D-03 0.31933317D-03 0.10521526D-03 0.32749092D-03 0.10656103D-03 0.33585688D-03 0.10792401D-03 0.34443638D-03 0.10930443D-03 0.35323485D-03 0.11070251D-03 0.36225787D-03 0.11211846D-03 0.37151118D-03 0.11355253D-03 0.38100064D-03 0.11500494D-03 0.39073226D-03 0.11647593D-03 0.40071222D-03 0.11796573D-03 0.41094685D-03 0.11947459D-03 0.42144264D-03 0.12100274D-03 0.43220624D-03 0.12255045D-03 0.44324448D-03 0.12411795D-03 0.45456435D-03 0.12570549D-03 0.46617302D-03 0.12731335D-03 0.47807787D-03 0.12894177D-03 0.49028642D-03 0.13059102D-03 0.50280642D-03 0.13226136D-03 0.51564581D-03 0.13395307D-03 0.52881270D-03 0.13566642D-03 0.54231545D-03 0.13740168D-03 0.55616262D-03 0.13915913D-03 0.57036296D-03 0.14093907D-03 0.58492547D-03 0.14274177D-03 0.59985938D-03 0.14456753D-03 0.61517415D-03 0.14641664D-03 0.63087945D-03 0.14828940D-03 0.64698525D-03 0.15018612D-03 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ALTERNATELY 0.10000000D-03 0.38207674D-04 0.10128287D-03 0.39191736D-04 0.10258219D-03 0.40201133D-04 0.10389818D-03 0.41236516D-04 0.10523105D-03 0.42298553D-04 0.10658103D-03 0.43387930D-04 0.10794832D-03 0.44505351D-04 0.10933315D-03 0.45651537D-04 0.11073574D-03 0.46827228D-04 0.11215633D-03 0.48033184D-04 0.11359515D-03 0.49270182D-04 0.11505242D-03 0.50539021D-04 0.11652839D-03 0.51840520D-04 0.11802329D-03 0.53175519D-04 0.11953737D-03 0.54544881D-04 0.12107087D-03 0.55949488D-04 0.12262405D-03 0.57390247D-04 0.12419715D-03 0.58868088D-04 0.12579043D-03 0.60383965D-04 0.12740416D-03 0.61938856D-04 0.12903858D-03 0.63533764D-04 0.13069397D-03 0.65169718D-04 0.13237060D-03 0.66847774D-04 0.13406873D-03 0.68569014D-04 0.13578866D-03 0.70334549D-04 0.13753064D-03 0.72145518D-04 0.13929497D-03 0.74003088D-04 0.14108194D-03 0.75908459D-04 0.14289183D-03 0.77862858D-04 0.14472494D-03 0.79867548D-04 0.14658157D-03 0.81923819D-04 0.14846201D-03 0.84032999D-04 0.15036658D-03 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ET=-4.4606052E+01 EC= 7.2174180E+01 EE= 9.4506220E+00 EX=-4.0596188E+00 EN=-1.2217124E+02 NORB, SHIFT 14 0.000000000000000E+000 1 La 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 0.0001/57 ET LE PAS A 0.0129 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 -8.1225000E+02 2S 2.00 -2.0306250E+02 2P* 2.00 -2.0306250E+02 2P 4.00 -2.0306250E+02 3S 2.00 -9.0250000E+01 3P* 2.00 -9.0250000E+01 3P 4.00 -9.0250000E+01 3D* 4.00 -9.0250000E+01 3D 6.00 -9.0250000E+01 4S 2.00 -5.0765625E+01 4P* 2.00 -5.0765625E+01 4P 4.00 -5.0765625E+01 4D* 4.00 -5.0765625E+01 4D 6.00 -5.0765625E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 La POTENTIEL DE DEPART -.570E+06 -.563E+06 -.555E+06 -.548E+06 -.541E+06 -.534E+06 -.528E+06 -.521E+06 -.514E+06 -.508E+06 -.501E+06 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-.230E+00 -.227E+00 -.224E+00 -.221E+00 -.218E+00 -.215E+00 -.212E+00 -.210E+00 -.207E+00 -.204E+00 1 La ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -1422.31630794673 eigenwert von 2 Zustand -225.808410262225 eigenwert von 3 Zustand -212.915559715579 eigenwert von 4 Zustand -197.732884945703 eigenwert von 5 Zustand -47.8108765706820 eigenwert von 6 Zustand -42.3778945146574 eigenwert von 7 Zustand -39.4186545956348 eigenwert von 8 Zustand -29.9077283158831 eigenwert von 9 Zustand -29.2746498874650 eigenwert von 10 Zustand -9.16395982962250 eigenwert von 11 Zustand -7.16556558631607 eigenwert von 12 Zustand -6.53669730587220 eigenwert von 13 Zustand -3.26252740849243 eigenwert von 14 Zustand -3.15347612569971 1 6.23E+00 1.166089E+00 -4.036913E+00 -1.026658E+01 9.38E-01 -1.00E+00 0.000000E+00 1.016516E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 La RADII AND CHARGE DENS. 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0.22805282D-02 0.27317098D+01 0.19045280D-02 0.27671718D+01 0.15872517D-02 0.28030941D+01 0.13200819D-02 0.28394828D+01 0.10955790D-02 0.28763438D+01 0.90733294D-03 0.29136834D+01 0.74983197D-03 0.29515077D+01 0.61834637D-03 0.29898230D+01 0.50882610D-03 0.30286357D+01 0.41781055D-03 0.30679522D+01 0.34234919D-03 0.31077792D+01 0.27993200D-03 0.31481231D+01 0.22842854D-03 0.31889908D+01 0.18603477D-03 0.32303890D+01 0.15122662D-03 0.32723247D+01 0.12271970D-03 0.33148047D+01 0.99434291D-04 0.33578362D+01 0.80464919D-04 0.34014263D+01 0.65054921D-04 0.34455822D+01 0.52570749D-04 0.34903114D+01 0.42494547D-04 0.35356213D+01 0.34366659D-04 0.35815193D+01 0.27921459D-04 0.36280132D+01 0.22573996D-04 0.36751106D+01 0.18687106D-04 0.37228194D+01 0.14922870D-04 0.37711476D+01 0.11693602D-04 0.38201032D+01 0.91343794D-05 0.38696942D+01 0.71125638D-05 0.39199291D+01 0.55204078D-05 ENERGIE (R4) (R2) (R) (R-1) (R-3) 4 1 > COR 0.7896956E+00 0.0000000E+00 0.0000000E+00 -0.7896956E+00 1S -1.4223163E+03 1.9177071E-06 8.5361542E-04 2.5065823E-02 6.2026899E+01 2S -2.2580841E+02 3.1769448E-04 1.3559457E-02 1.0697580E-01 1.4591350E+01 2P* -2.1291556E+02 2.0050369E-04 9.9600008E-03 8.9906591E-02 1.4572096E+01 2P -1.9773288E+02 2.4801915E-04 1.1226334E-02 9.6006754E-02 1.3248632E+01 6.6817500E+03 3S -4.7810877E+01 1.3077916E-02 9.2828531E-02 2.8481999E-01 5.2542437E+00 3P* -4.2377895E+01 1.2231965E-02 8.7684926E-02 2.7467032E-01 5.1660797E+00 3P -3.9418655E+01 1.4374275E-02 9.5315748E-02 2.8669987E-01 4.8372861E+00 1.3360866E+03 3D* -2.9907728E+01 1.1135796E-02 7.8451764E-02 2.5772849E-01 4.6999460E+00 2.1801094E+02 3D -2.9274650E+01 1.1709982E-02 8.0625267E-02 2.6150525E-01 4.6162294E+00 1.9896713E+02 4S -9.1639598E+00 3.3974997E-01 4.8315738E-01 6.5433878E-01 2.1704639E+00 4P* -7.1655656E+00 4.0170293E-01 5.1799935E-01 6.7487007E-01 2.0663384E+00 4P -6.5366973E+00 4.6952044E-01 5.6001454E-01 7.0185216E-01 1.9593755E+00 2.8491146E+02 4D* -3.2625274E+00 7.4449993E-01 6.7518431E-01 7.6282982E-01 1.7395907E+00 3.8309541E+01 4D -3.1534761E+00 7.8321522E-01 6.9232160E-01 7.7250614E-01 1.7131739E+00 3.4652759E+01 0 ET=-8.1377495E+03 EC= 9.3556520E+03 EE= 2.9627662E+03 EX=-1.8640952E+02 EN=-2.0269758E+04 1 La 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