NORB, SHIFT 21 0.000000000000000E+000 1 U 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 0.0001/92 ET LE PAS A 0.0130 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 -2.1160000E+03 2S 2.00 -5.2900000E+02 2P* 2.00 -5.2900000E+02 2P 4.00 -5.2900000E+02 3S 2.00 -2.3511111E+02 3P* 2.00 -2.3511111E+02 3P 4.00 -2.3511111E+02 3D* 4.00 -2.3511111E+02 3D 6.00 -2.3511111E+02 4S 2.00 -1.3225000E+02 4P* 2.00 -1.3225000E+02 4P 4.00 -1.3225000E+02 4D* 4.00 -1.3225000E+02 4D 6.00 -1.3225000E+02 5S 2.00 -8.4640000E+01 5P* 2.00 -8.4640000E+01 5P 4.00 -8.4640000E+01 4F* 6.00 -1.3225000E+02 4F 8.00 -1.3225000E+02 5D* 4.00 -8.4640000E+01 5D 6.00 -8.4640000E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 U POTENTIEL DE DEPART -.920E+06 -.908E+06 -.896E+06 -.885E+06 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-.746E-01 -.736E-01 -.727E-01 -.717E-01 -.708E-01 -.699E-01 -.690E-01 -.681E-01 -.672E-01 -.664E-01 -.655E-01 -.647E-01 -.638E-01 -.630E-01 -.622E-01 -.614E-01 -.606E-01 1 U ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -4254.83523917221 eigenwert von 2 Zustand -794.059508375360 eigenwert von 3 Zustand -765.506165235800 eigenwert von 4 Zustand -624.834819702227 eigenwert von 5 Zustand -199.922671249786 eigenwert von 6 Zustand -186.983652189936 eigenwert von 7 Zustand -154.572420041708 eigenwert von 8 Zustand -134.149766518775 eigenwert von 9 Zustand -127.576479500018 eigenwert von 10 Zustand -50.4192602600738 eigenwert von 11 Zustand -44.6000000364316 eigenwert von 12 Zustand -36.1462838028974 eigenwert von 13 Zustand -26.8980580799156 eigenwert von 14 Zustand -25.3441990183996 eigenwert von 15 Zustand -10.6728220946982 eigenwert von 16 Zustand -8.41541785002204 eigenwert von 17 Zustand -6.40968023465148 eigenwert von 18 Zustand -13.1892604065048 eigenwert von 19 Zustand -12.7844299064810 eigenwert von 20 Zustand -3.11107693042697 eigenwert von 21 Zustand -2.81296861610700 1 8.11E+00 1.274918E+00 -3.635460E+00 -1.175024E+01 1.01E+00 -1.00E+00 0.000000E+00 1.015017E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 U RADII AND CHARGE DENS. 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0.16633969D+01 0.15340689D-03 0.16950435D+01 0.15540913D-03 0.17272837D+01 0.15743750D-03 0.17601284D+01 0.15949235D-03 0.17935887D+01 0.16157402D-03 0.18276758D+01 0.16368285D-03 0.18624012D+01 0.16581921D-03 0.18977765D+01 0.16798346D-03 0.19338136D+01 0.17017595D-03 0.19705244D+01 0.17239705D-03 0.20079214D+01 0.17464715D-03 0.20460168D+01 0.17692661D-03 0.20848235D+01 0.17923583D-03 0.21243543D+01 0.18157518D-03 0.21646224D+01 0.18394507D-03 0.22056411D+01 0.18634589D-03 0.22474240D+01 0.18877804D-03 0.22899848D+01 0.19124194D-03 0.23333377D+01 0.19373799D-03 0.23774970D+01 0.19626663D-03 0.24224771D+01 0.19882827D-03 0.24682928D+01 0.20142334D-03 0.25149593D+01 0.20405228D-03 0.25624917D+01 0.20671553D-03 0.26109055D+01 0.20941355D-03 0.26602167D+01 0.21214678D-03 0.27104413D+01 0.21491568D-03 0.27615956D+01 0.21772072D-03 0.28136962D+01 0.22056237D-03 0.28667600D+01 0.22344112D-03 0.29208042D+01 0.22635743D-03 0.29758462D+01 0.22931181D-03 0.30319038D+01 0.23230474D-03 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-7.9405951E+02 2.6549335E-05 3.8535507E-03 5.6498823E-02 3.1079801E+01 2P* -7.6550617E+02 1.5206943E-05 2.6569933E-03 4.5766611E-02 3.0958862E+01 2P -6.2483482E+02 2.8728412E-05 3.8226812E-03 5.6000564E-02 2.2784360E+01 3.5317199E+04 3S -1.9992267E+02 9.4505237E-04 2.4937364E-02 1.4713968E-01 1.1298862E+01 3P* -1.8698365E+02 8.0238517E-04 2.2413410E-02 1.3825593E-01 1.1189073E+01 3P -1.5457242E+02 1.2755447E-03 2.8543460E-02 1.5667715E-01 9.0279794E+00 8.7576000E+03 3D* -1.3414977E+02 8.0749482E-04 2.1416588E-02 1.3508968E-01 8.9324334E+00 1.5586868E+03 3D -1.2757648E+02 9.2207788E-04 2.3046343E-02 1.4052485E-01 8.4968922E+00 1.1995572E+03 4S -5.0419260E+01 1.9208996E-02 1.1572872E-01 3.1996776E-01 4.8407871E+00 4P* -4.4600000E+01 1.9584148E-02 1.1549929E-01 3.1836046E-01 4.7258890E+00 4P -3.6146284E+01 2.9883613E-02 1.4313245E-01 3.5495906E-01 3.9814271E+00 2.3091230E+03 4D* -2.6898058E+01 3.1394710E-02 1.4258885E-01 3.5171936E-01 3.8020925E+00 3.8545042E+02 4D -2.5344199E+01 3.5287639E-02 1.5138240E-01 3.6268870E-01 3.6489798E+00 2.8865652E+02 5S -1.0672822E+01 3.4765955E-01 4.9787928E-01 6.6729323E-01 2.1473434E+00 5P* -8.4154179E+00 4.1867447E-01 5.4153254E-01 6.9440241E-01 2.0341435E+00 5P -6.4096802E+00 6.4413271E-01 6.7131487E-01 7.7340183E-01 1.7589826E+00 5.4596285E+02 4F* -1.3189260E+01 3.7768231E-02 1.4526851E-01 3.5207122E-01 3.3822149E+00 7.1164522E+01 4F -1.2784430E+01 3.9977460E-02 1.4963251E-01 3.5749691E-01 3.3247280E+00 6.6602605E+01 5D* -3.1110769E+00 1.0984982E+00 8.5250762E-01 8.6638827E-01 1.5372663E+00 7.5267905E+01 5D -2.8129686E+00 1.2504772E+00 9.0853982E-01 8.9437113E-01 1.4801472E+00 5.5601016E+01 0 ET=-2.7263577E+04 EC= 3.5082417E+04 EE= 9.7210021E+03 EX=-4.4566643E+02 EN=-7.1621330E+04 1 U 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 -9.18556046610742 1 3.82E+00 2.819010E-01 -1.282013E+01 -1.664271E+01 2.06E-02 -1.00E+00 0.000000E+00 1.006520E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 C RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.15431191D-04 0.10128956D-03 0.15831107D-04 0.10259574D-03 0.16241385D-04 0.10391877D-03 0.16662292D-04 0.10525887D-03 0.17094103D-04 0.10661624D-03 0.17537102D-04 0.10799112D-03 0.17991577D-04 0.10938372D-03 0.18457825D-04 0.11079429D-03 0.18936153D-04 0.11222304D-03 0.19426871D-04 0.11367022D-03 0.19930302D-04 0.11513607D-03 0.20446774D-04 0.11662081D-03 0.20976625D-04 0.11812470D-03 0.21520202D-04 0.11964799D-03 0.22077859D-04 0.12119092D-03 0.22649962D-04 0.12275375D-03 0.23236883D-04 0.12433672D-03 0.23839008D-04 0.12594012D-03 0.24456729D-04 0.12756419D-03 0.25090451D-04 0.12920920D-03 0.25740587D-04 0.13087543D-03 0.26407562D-04 0.13256314D-03 0.27091812D-04 0.13427262D-03 0.27793785D-04 0.13600414D-03 0.28513939D-04 0.13775799D-03 0.29252744D-04 0.13953446D-03 0.30010684D-04 0.14133383D-03 0.30788254D-04 0.14315642D-03 0.31585962D-04 0.14500250D-03 0.32404329D-04 0.14687239D-03 0.33243889D-04 0.14876639D-03 0.34105191D-04 0.15068482D-03 0.34988799D-04 0.15262799D-03 0.35895288D-04 0.15459621D-03 0.36825251D-04 0.15658982D-03 0.37779297D-04 0.15860913D-03 0.38758046D-04 0.16065449D-03 0.39762140D-04 0.16272622D-03 0.40792234D-04 0.16482467D-03 0.41849000D-04 0.16695017D-03 0.42933129D-04 0.16910309D-03 0.44045329D-04 0.17128377D-03 0.45186325D-04 0.17349258D-03 0.46356863D-04 0.17572986D-03 0.47557707D-04 0.17799600D-03 0.48789642D-04 0.18029136D-03 0.50053471D-04 0.18261632D-03 0.51350019D-04 0.18497126D-03 0.52680133D-04 0.18735657D-03 0.54044681D-04 0.18977264D-03 0.55444554D-04 0.19221987D-03 0.56880665D-04 0.19469865D-03 0.58353952D-04 0.19720940D-03 0.59865376D-04 0.19975253D-03 0.61415924D-04 0.20232845D-03 0.63006606D-04 0.20493759D-03 0.64638462D-04 0.20758038D-03 0.66312555D-04 0.21025725D-03 0.68029979D-04 0.21296863D-03 0.69791853D-04 0.21571499D-03 0.71599326D-04 0.21849675D-03 0.73453579D-04 0.22131439D-03 0.75355820D-04 0.22416837D-03 0.77307289D-04 0.22705915D-03 0.79309260D-04 0.22998721D-03 0.81363039D-04 0.23295302D-03 0.83469963D-04 0.23595708D-03 0.85631408D-04 0.23899989D-03 0.87848783D-04 0.24208192D-03 0.90123532D-04 0.24520371D-03 0.92457139D-04 0.24836575D-03 0.94851126D-04 0.25156857D-03 0.97307052D-04 0.25481269D-03 0.99826518D-04 0.25809864D-03 0.10241117D-03 0.26142697D-03 0.10506268D-03 0.26479822D-03 0.10778279D-03 0.26821295D-03 0.11057327D-03 0.27167171D-03 0.11343593D-03 0.27517507D-03 0.11637264D-03 0.27872361D-03 0.11938532D-03 0.28231791D-03 0.12247592D-03 0.28595856D-03 0.12564645D-03 0.28964616D-03 0.12889899D-03 0.29338131D-03 0.13223566D-03 0.29716463D-03 0.13565861D-03 0.30099674D-03 0.13917009D-03 0.30487826D-03 0.14277238D-03 0.30880984D-03 0.14646782D-03 0.31279212D-03 0.15025882D-03 0.31682575D-03 0.15414784D-03 0.32091140D-03 0.15813743D-03 0.32504974D-03 0.16223016D-03 0.32924144D-03 0.16642872D-03 0.33348719D-03 0.17073582D-03 0.33778770D-03 0.17515428D-03 0.34214367D-03 0.17968695D-03 0.34655581D-03 0.18433681D-03 0.35102484D-03 0.18910685D-03 0.35555151D-03 0.19400020D-03 0.36013655D-03 0.19902003D-03 0.36478071D-03 0.20416961D-03 0.36948477D-03 0.20945227D-03 0.37424948D-03 0.21487147D-03 0.37907564D-03 0.22043071D-03 0.38396404D-03 0.22613361D-03 0.38891548D-03 0.23198389D-03 0.39393076D-03 0.23798533D-03 0.39901073D-03 0.24414184D-03 0.40415620D-03 0.25045741D-03 0.40936802D-03 0.25693616D-03 0.41464706D-03 0.26358228D-03 0.41999417D-03 0.27040010D-03 0.42541023D-03 0.27739403D-03 0.43089614D-03 0.28456863D-03 0.43645279D-03 0.29192854D-03 0.44208110D-03 0.29947854D-03 0.44778199D-03 0.30722354D-03 0.45355639D-03 0.31516857D-03 0.45940526D-03 0.32331876D-03 0.46532955D-03 0.33167942D-03 0.47133024D-03 0.34025596D-03 0.47740831D-03 0.34905395D-03 0.48356477D-03 0.35807909D-03 0.48980061D-03 0.36733723D-03 0.49611687D-03 0.37683438D-03 0.50251458D-03 0.38657669D-03 0.50899479D-03 0.39657047D-03 0.51555857D-03 0.40682221D-03 0.52220699D-03 0.41733854D-03 0.52894115D-03 0.42812627D-03 0.53576214D-03 0.43919240D-03 0.54267110D-03 0.45054408D-03 0.54966916D-03 0.46218867D-03 0.55675745D-03 0.47413371D-03 0.56393716D-03 0.48638693D-03 0.57120945D-03 0.49895626D-03 0.57857552D-03 0.51184983D-03 0.58603658D-03 0.52507599D-03 0.59359386D-03 0.53864328D-03 0.60124859D-03 0.55256049D-03 0.60900203D-03 0.56683662D-03 0.61685546D-03 0.58148088D-03 0.62481017D-03 0.59650276D-03 0.63286745D-03 0.61191195D-03 0.64102864D-03 0.62771842D-03 0.64929507D-03 0.64393237D-03 0.65766810D-03 0.66056429D-03 0.66614910D-03 0.67762490D-03 0.67473948D-03 0.69512523D-03 0.68344063D-03 0.71307658D-03 0.69225398D-03 0.73149052D-03 0.70118099D-03 0.75037895D-03 0.71022312D-03 0.76975405D-03 0.71938185D-03 0.78962831D-03 0.72865869D-03 0.81001455D-03 0.73805516D-03 0.83092592D-03 0.74757281D-03 0.85237590D-03 0.75721318D-03 0.87437831D-03 0.76697788D-03 0.89694733D-03 0.77686850D-03 0.92009750D-03 0.78688666D-03 0.94384372D-03 0.79703401D-03 0.96820129D-03 0.80731222D-03 0.99318589D-03 0.81772297D-03 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0.68163981D-07 0.25539958D+01 0.51536830D-07 0.25869310D+01 0.38825812D-07 0.26202910D+01 0.29143639D-07 0.26540811D+01 0.21795538D-07 0.26883070D+01 0.16239481D-07 0.27229743D+01 0.12054178D-07 0.27580886D+01 0.89134208D-08 0.27936557D+01 0.65655822D-08 0.28296815D+01 0.48173196D-08 0.28661718D+01 0.35206543D-08 0.29031328D+01 0.25627773D-08 0.29405703D+01 0.18580358D-08 0.29784907D+01 0.13416605D-08 0.30169000D+01 0.96487558D-09 0.30558046D+01 0.69110246D-09 0.30952110D+01 0.49302573D-09 0.31351255D+01 0.35033451D-09 0.31755547D+01 0.24799150D-09 0.32165053D+01 0.17491219D-09 0.32579840D+01 0.12296801D-09 0.32999975D+01 0.86204755D-10 0.33425529D+01 0.60342198D-10 0.33856570D+01 0.42091398D-10 0.34293170D+01 0.29612448D-10 0.34735400D+01 0.20442480D-10 0.35183333D+01 0.13924923D-10 0.35637042D+01 0.94384737D-11 0.36096602D+01 0.63655041D-11 0.36562088D+01 0.42712777D-11 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -9.1855605E+00 2.6481897E-02 9.9885437E-02 2.7142256E-01 5.6328704E+00 0 ET=-2.4331022E+01 EC= 3.9296415E+01 EE= 6.9563476E+00 EX=-2.9893401E+00 EN=-6.7594444E+01