NORB, SHIFT 21 0.000000000000000E+000 1 Np1 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 0.0001/93 ET LE PAS A 0.0139 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 Np1 POTENTIEL DE DEPART -.186E+07 -.183E+07 -.181E+07 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eigenwert von 19 Zustand -13.8770795263842 eigenwert von 20 Zustand -3.56443117044527 eigenwert von 21 Zustand -3.24233428855369 1 8.74E+00 1.249465E+00 -4.043977E+00 -1.278227E+01 1.02E+00 -1.00E+00 0.000000E+00 1.001422E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Np1 RADII AND CHARGE DENS. 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-8.1920935E+02 2.4890951E-05 3.7278408E-03 5.5545220E-02 3.1787745E+01 2P* -7.8993794E+02 1.4215211E-05 2.5647086E-03 4.4932750E-02 3.1655345E+01 2P -6.4139177E+02 2.7349339E-05 3.7292045E-03 5.5308216E-02 2.3074423E+01 3.6749297E+04 3S -2.0721743E+02 8.8527955E-04 2.4128964E-02 1.4471066E-01 1.1541966E+01 3P* -1.9396594E+02 7.5038439E-04 2.1666878E-02 1.3590485E-01 1.1427780E+01 3P -1.5963829E+02 1.2084385E-03 2.7780618E-02 1.5455588E-01 9.1581104E+00 9.1579423E+03 3D* -1.3884870E+02 7.6280234E-04 2.0816350E-02 1.3318214E-01 9.0615823E+00 1.6313705E+03 3D -1.3193128E+02 8.7368950E-04 2.2438443E-02 1.3866783E-01 8.6095069E+00 1.2474803E+03 4S -5.2843706E+01 1.7876872E-02 1.1167491E-01 3.1431034E-01 4.9454964E+00 4P* -4.6863913E+01 1.8180600E-02 1.1132131E-01 3.1254533E-01 4.8289241E+00 4P -3.7864784E+01 2.8001349E-02 1.3861066E-01 3.4931190E-01 4.0493730E+00 2.4299968E+03 4D* -2.8400737E+01 2.9216930E-02 1.3765903E-01 3.4561779E-01 3.8702870E+00 4.0695004E+02 4D -2.6752423E+01 3.2899533E-02 1.4628734E-01 3.5657244E-01 3.7115900E+00 3.0274782E+02 5S -1.1475507E+01 3.1865920E-01 4.7692576E-01 6.5312657E-01 2.2005612E+00 5P* -9.1380904E+00 3.8155446E-01 5.1731473E-01 6.7872997E-01 2.0870109E+00 5P -6.9780138E+00 5.9211221E-01 6.4401610E-01 7.5754984E-01 1.7979392E+00 5.8124858E+02 4F* -1.4310709E+01 3.4473107E-02 1.3914360E-01 3.4480334E-01 3.4488929E+00 7.5205131E+01 4F -1.3877080E+01 3.6511901E-02 1.4337803E-01 3.5019275E-01 3.3892629E+00 7.0286243E+01 5D* -3.5644312E+00 9.9248540E-01 8.1116899E-01 8.4520800E-01 1.5773703E+00 8.0965325E+01 5D -3.2423343E+00 1.1318586E+00 8.6530655E-01 8.7292291E-01 1.5177196E+00 5.9392481E+01 0 ET=-2.7982101E+04 EC= 3.6344336E+04 EE= 9.8958195E+03 EX=-4.5354876E+02 EN=-7.3768708E+04 1 Np1 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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-.115E+00 -.114E+00 -.112E+00 -.111E+00 -.109E+00 -.108E+00 -.107E+00 -.105E+00 -.104E+00 -.103E+00 -.101E+00 -.100E+00 -.987E-01 -.975E-01 -.962E-01 -.950E-01 -.938E-01 -.926E-01 1 Ga1 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -375.369402562531 eigenwert von 2 Zustand -45.8978239648156 eigenwert von 3 Zustand -40.5749588757002 eigenwert von 4 Zustand -39.5586139859213 eigenwert von 5 Zustand -4.96584758889275 1 2.41E+01 4.953842E-01 -1.622751E+01 -4.037253E+01 8.14E-01 -1.00E+00 0.000000E+00 1.009239E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ga1 RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.34944180D-02 0.10128956D-03 0.35824517D-02 0.10259574D-03 0.36726993D-02 0.10391877D-03 0.37652164D-02 0.10525887D-03 0.38600599D-02 0.10661624D-03 0.39572881D-02 0.10799112D-03 0.40569608D-02 0.10938372D-03 0.41591393D-02 0.11079429D-03 0.42638865D-02 0.11222304D-03 0.43712667D-02 0.11367022D-03 0.44813459D-02 0.11513607D-03 0.45941917D-02 0.11662081D-03 0.47098735D-02 0.11812470D-03 0.48284623D-02 0.11964799D-03 0.49500309D-02 0.12119092D-03 0.50746541D-02 0.12275375D-03 0.52024082D-02 0.12433672D-03 0.53333717D-02 0.12594012D-03 0.54676251D-02 0.12756419D-03 0.56052505D-02 0.12920920D-03 0.57463325D-02 0.13087543D-03 0.58909576D-02 0.13256314D-03 0.60392145D-02 0.13427262D-03 0.61911940D-02 0.13600414D-03 0.63469893D-02 0.13775799D-03 0.65066958D-02 0.13953446D-03 0.66704115D-02 0.14133383D-03 0.68382365D-02 0.14315642D-03 0.70102737D-02 0.14500250D-03 0.71866283D-02 0.14687239D-03 0.73674083D-02 0.14876639D-03 0.75527244D-02 0.15068482D-03 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-.144E+00 -.142E+00 -.140E+00 -.138E+00 -.136E+00 -.135E+00 -.133E+00 -.131E+00 -.130E+00 -.128E+00 -.126E+00 -.125E+00 -.123E+00 -.121E+00 -.120E+00 -.118E+00 -.117E+00 -.115E+00 -.114E+00 -.112E+00 -.111E+00 -.110E+00 -.108E+00 -.107E+00 -.106E+00 -.104E+00 -.103E+00 -.102E+00 -.100E+00 1 Ga2 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -375.375934533342 eigenwert von 2 Zustand -45.9043015058168 eigenwert von 3 Zustand -40.5814329130948 eigenwert von 4 Zustand -39.5650883091262 eigenwert von 5 Zustand -4.97268125596691 1 2.41E+01 4.953842E-01 -1.623415E+01 -4.037256E+01 8.14E-01 -1.00E+00 0.000000E+00 1.009255E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ga2 RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.34944157D-02 0.10128956D-03 0.35824493D-02 0.10259574D-03 0.36726969D-02 0.10391877D-03 0.37652139D-02 0.10525887D-03 0.38600574D-02 0.10661624D-03 0.39572855D-02 0.10799112D-03 0.40569582D-02 0.10938372D-03 0.41591366D-02 0.11079429D-03 0.42638837D-02 0.11222304D-03 0.43712638D-02 0.11367022D-03 0.44813429D-02 0.11513607D-03 0.45941887D-02 0.11662081D-03 0.47098704D-02 0.11812470D-03 0.48284591D-02 0.11964799D-03 0.49500277D-02 0.12119092D-03 0.50746507D-02 0.12275375D-03 0.52024048D-02 0.12433672D-03 0.53333683D-02 0.12594012D-03 0.54676215D-02 0.12756419D-03 0.56052469D-02 0.12920920D-03 0.57463288D-02 0.13087543D-03 0.58909538D-02 0.13256314D-03 0.60392106D-02 0.13427262D-03 0.61911900D-02 0.13600414D-03 0.63469852D-02 0.13775799D-03 0.65066916D-02 0.13953446D-03 0.66704071D-02 0.14133383D-03 0.68382321D-02 0.14315642D-03 0.70102691D-02 0.14500250D-03 0.71866236D-02 0.14687239D-03 0.73674035D-02 0.14876639D-03 0.75527195D-02 0.15068482D-03 0.77426849D-02 0.15262799D-03 0.79374158D-02 0.15459621D-03 0.81370315D-02 0.15658982D-03 0.83416539D-02 0.15860913D-03 0.85514081D-02 0.16065449D-03 0.87664222D-02 0.16272622D-03 0.89868276D-02 0.16482467D-03 0.92127590D-02 0.16695017D-03 0.94443543D-02 0.16910309D-03 0.96817548D-02 0.17128377D-03 0.99251055D-02 0.17349258D-03 0.10174555D-01 0.17572986D-03 0.10430255D-01 0.17799600D-03 0.10692361D-01 0.18029136D-03 0.10961035D-01 0.18261632D-03 0.11236438D-01 0.18497126D-03 0.11518739D-01 0.18735657D-03 0.11808111D-01 0.18977264D-03 0.12104728D-01 0.19221987D-03 0.12408772D-01 0.19469865D-03 0.12720428D-01 0.19720940D-03 0.13039885D-01 0.19975253D-03 0.13367338D-01 0.20232845D-03 0.13702985D-01 0.20493759D-03 0.14047031D-01 0.20758038D-03 0.14399685D-01 0.21025725D-03 0.14761161D-01 0.21296863D-03 0.15131678D-01 0.21571499D-03 0.15511461D-01 0.21849675D-03 0.15900742D-01 0.22131439D-03 0.16299755D-01 0.22416837D-03 0.16708743D-01 0.22705915D-03 0.17127953D-01 0.22998721D-03 0.17557641D-01 0.23295302D-03 0.17998065D-01 0.23595708D-03 0.18449493D-01 0.23899989D-03 0.18912198D-01 0.24208192D-03 0.19386460D-01 0.24520371D-03 0.19872566D-01 0.24836575D-03 0.20370809D-01 0.25156857D-03 0.20881491D-01 0.25481269D-03 0.21404921D-01 0.25809864D-03 0.21941413D-01 0.26142697D-03 0.22491293D-01 0.26479822D-03 0.23054892D-01 0.26821295D-03 0.23632549D-01 0.27167171D-03 0.24224614D-01 0.27517507D-03 0.24831443D-01 0.27872361D-03 0.25453401D-01 0.28231791D-03 0.26090863D-01 0.28595856D-03 0.26744212D-01 0.28964616D-03 0.27413842D-01 0.29338131D-03 0.28100155D-01 0.29716463D-03 0.28803564D-01 0.30099674D-03 0.29524491D-01 0.30487826D-03 0.30263369D-01 0.30880984D-03 0.31020641D-01 0.31279212D-03 0.31796762D-01 0.31682575D-03 0.32592197D-01 0.32091140D-03 0.33407423D-01 0.32504974D-03 0.34242927D-01 0.32924144D-03 0.35099211D-01 0.33348719D-03 0.35976786D-01 0.33778770D-03 0.36876177D-01 0.34214367D-03 0.37797922D-01 0.34655581D-03 0.38742571D-01 0.35102484D-03 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0.11344288D-03 0.25539958D+01 0.92676416D-04 0.25869310D+01 0.75512630D-04 0.26202910D+01 0.61364209D-04 0.26540811D+01 0.49732796D-04 0.26883070D+01 0.40196680D-04 0.27229743D+01 0.32400000D-04 0.27580886D+01 0.26043300D-04 0.27936557D+01 0.20875309D-04 0.28296815D+01 0.16685791D-04 0.28661718D+01 0.13299359D-04 0.29031328D+01 0.10570127D-04 0.29405703D+01 0.83771110D-05 0.29784907D+01 0.66202817D-05 0.30169000D+01 0.52171880D-05 0.30558046D+01 0.41000784D-05 0.30952110D+01 0.32134558D-05 0.31351255D+01 0.25120019D-05 0.31755547D+01 0.19588419D-05 0.32165053D+01 0.15240335D-05 0.32579840D+01 0.11834428D-05 0.32999975D+01 0.91733470D-06 0.33425529D+01 0.71121779D-06 0.33856570D+01 0.54874481D-06 0.34293170D+01 0.42782852D-06 0.34735400D+01 0.32645236D-06 0.35183333D+01 0.24611039D-06 0.35637042D+01 0.18486637D-06 0.36096602D+01 0.13835132D-06 0.36562088D+01 0.10315386D-06 ENERGIE (R4) (R2) (R) (R-1) (R-3) 4 1 > COR 0.1524093E+00 0.0000000E+00 0.0000000E+00 0.1524093E+00 1S -3.7537593E+02 2.5992555E-05 3.1781335E-03 4.8598249E-02 3.1303561E+01 2S -4.5904302E+01 5.4314357E-03 5.5909649E-02 2.1758320E-01 6.8846425E+00 2P* -4.0581433E+01 3.8432977E-03 4.3558492E-02 1.8829655E-01 6.8437833E+00 2P -3.9565088E+01 4.0870811E-03 4.5065587E-02 1.9180410E-01 6.6688359E+00 8.6059531E+02 3S -4.9726813E+00 3.9109257E-01 4.9055043E-01 6.5164539E-01 2.1923845E+00 0 ET=-1.4049146E+03 EC= 2.0683512E+03 EE= 3.2868813E+02 EX=-4.7107785E+01 EN=-3.7548462E+03 1 Ga2 0 INTEGRALES DE RECOUVREMENT 2S 1S 0.0000000 3S 1S 0.0000000 3S 2S 0.0000000