NORB, SHIFT 5 0.000000000000000E+000 1 Fe1 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 0.0001/26 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 -1.6900000E+02 2S 2.00 -4.2250000E+01 2P* 2.00 -4.2250000E+01 2P 4.00 -4.2250000E+01 3S 2.00 -1.8777778E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Fe1 POTENTIEL DE DEPART -.260E+06 -.257E+06 -.254E+06 -.251E+06 -.247E+06 -.244E+06 -.241E+06 -.238E+06 -.235E+06 -.232E+06 -.229E+06 -.226E+06 -.223E+06 -.220E+06 -.217E+06 -.215E+06 -.212E+06 -.209E+06 -.206E+06 -.204E+06 -.201E+06 -.199E+06 -.196E+06 -.194E+06 -.191E+06 -.189E+06 -.186E+06 -.184E+06 -.181E+06 -.179E+06 -.177E+06 -.175E+06 -.172E+06 -.170E+06 -.168E+06 -.166E+06 -.164E+06 -.162E+06 -.159E+06 -.157E+06 -.155E+06 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ALTERNATELY 0.10000000D-03 0.43971670D-02 0.10128472D-03 0.45070992D-02 0.10258595D-03 0.46197746D-02 0.10390390D-03 0.47352616D-02 0.10523878D-03 0.48536300D-02 0.10659081D-03 0.49749516D-02 0.10796021D-03 0.50992998D-02 0.10934720D-03 0.52267499D-02 0.11075201D-03 0.53573790D-02 0.11217487D-03 0.54912661D-02 0.11361601D-03 0.56284924D-02 0.11507566D-03 0.57691407D-02 0.11655406D-03 0.59132962D-02 0.11805146D-03 0.60610459D-02 0.11956810D-03 0.62124794D-02 0.12110422D-03 0.63676880D-02 0.12266008D-03 0.65267656D-02 0.12423592D-03 0.66898082D-02 0.12583201D-03 0.68569144D-02 0.12744860D-03 0.70281851D-02 0.12908597D-03 0.72037238D-02 0.13074437D-03 0.73836362D-02 0.13242407D-03 0.75680312D-02 0.13412536D-03 0.77570198D-02 0.13584850D-03 0.79507162D-02 0.13759378D-03 0.81492372D-02 0.13936148D-03 0.83527024D-02 0.14115189D-03 0.85612346D-02 0.14296530D-03 0.87749594D-02 0.14480201D-03 0.89940055D-02 0.14666232D-03 0.92185050D-02 0.14854653D-03 0.94485931D-02 0.15045494D-03 0.96844083D-02 0.15238787D-03 0.99260926D-02 0.15434564D-03 0.10173791D-01 0.15632856D-03 0.10427654D-01 0.15833695D-03 0.10687832D-01 0.16037114D-03 0.10954483D-01 0.16243147D-03 0.11227768D-01 0.16451827D-03 0.11507849D-01 0.16663187D-03 0.11794896D-01 0.16877263D-03 0.12089081D-01 0.17094090D-03 0.12390581D-01 0.17313702D-03 0.12699576D-01 0.17536135D-03 0.13016253D-01 0.17761426D-03 0.13340800D-01 0.17989612D-03 0.13673414D-01 0.18220729D-03 0.14014292D-01 0.18454815D-03 0.14363640D-01 0.18691908D-03 0.14721667D-01 0.18932048D-03 0.15088588D-01 0.19175273D-03 0.15464621D-01 0.19421622D-03 0.15849993D-01 0.19671136D-03 0.16244934D-01 0.19923856D-03 0.16649680D-01 0.20179823D-03 0.17064473D-01 0.20439078D-03 0.17489562D-01 0.20701664D-03 0.17925200D-01 0.20967623D-03 0.18371648D-01 0.21237000D-03 0.18829172D-01 0.21509837D-03 0.19298045D-01 0.21786179D-03 0.19778548D-01 0.22066071D-03 0.20270968D-01 0.22349559D-03 0.20775596D-01 0.22636690D-03 0.21292736D-01 0.22927509D-03 0.21822694D-01 0.23222064D-03 0.22365787D-01 0.23520404D-03 0.22922338D-01 0.23822576D-03 0.23492678D-01 0.24128631D-03 0.24077147D-01 0.24438617D-03 0.24676092D-01 0.24752586D-03 0.25289869D-01 0.25070589D-03 0.25918844D-01 0.25392677D-03 0.26563390D-01 0.25718903D-03 0.27223889D-01 0.26049320D-03 0.27900733D-01 0.26383982D-03 0.28594325D-01 0.26722944D-03 0.29305075D-01 0.27066260D-03 0.30033405D-01 0.27413987D-03 0.30779746D-01 0.27766181D-03 0.31544541D-01 0.28122900D-03 0.32328241D-01 0.28484202D-03 0.33131311D-01 0.28850145D-03 0.33954226D-01 0.29220790D-03 0.34797472D-01 0.29596197D-03 0.35661546D-01 0.29976427D-03 0.36546961D-01 0.30361541D-03 0.37454237D-01 0.30751603D-03 0.38383910D-01 0.31146677D-03 0.39336529D-01 0.31546826D-03 0.40312654D-01 0.31952116D-03 0.41312861D-01 0.32362612D-03 0.42337739D-01 0.32778383D-03 0.43387889D-01 0.33199495D-03 0.44463930D-01 0.33626017D-03 0.45566494D-01 0.34058019D-03 0.46696229D-01 0.34495570D-03 0.47853798D-01 0.34938744D-03 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-.530E+00 -.502E+00 -.475E+00 -.449E+00 -.423E+00 -.398E+00 -.374E+00 -.350E+00 -.326E+00 -.304E+00 -.282E+00 -.261E+00 -.241E+00 -.238E+00 -.235E+00 -.232E+00 -.229E+00 -.226E+00 -.223E+00 -.221E+00 -.218E+00 -.215E+00 -.212E+00 -.210E+00 -.207E+00 -.204E+00 -.202E+00 -.199E+00 -.197E+00 -.194E+00 -.192E+00 -.189E+00 -.187E+00 -.184E+00 -.182E+00 -.180E+00 -.177E+00 -.175E+00 -.173E+00 -.171E+00 -.169E+00 -.166E+00 -.164E+00 -.162E+00 -.160E+00 -.158E+00 -.156E+00 -.154E+00 -.152E+00 -.150E+00 -.148E+00 -.146E+00 -.144E+00 1 Ca1 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -144.655378694768 eigenwert von 2 Zustand -14.7573995442047 eigenwert von 3 Zustand -11.9217224134554 eigenwert von 4 Zustand -11.7862045897617 1 8.50E+00 4.706342E-01 -1.484734E+01 -2.334840E+01 5.29E-01 -1.00E+00 0.000000E+00 1.001777E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ca1 RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-03 0.75864086D-03 0.10128956D-03 0.77807854D-03 0.10259574D-03 0.79801370D-03 0.10391877D-03 0.81845905D-03 0.10525887D-03 0.83942763D-03 0.10661624D-03 0.86093280D-03 0.10799112D-03 0.88298828D-03 0.10938372D-03 0.90560811D-03 0.11079429D-03 0.92880673D-03 0.11222304D-03 0.95259891D-03 0.11367022D-03 0.97699980D-03 0.11513607D-03 0.10020250D-02 0.11662081D-03 0.10276903D-02 0.11812470D-03 0.10540123D-02 0.11964799D-03 0.10810075D-02 0.12119092D-03 0.11086932D-02 0.12275375D-03 0.11370871D-02 0.12433672D-03 0.11662072D-02 0.12594012D-03 0.11960721D-02 0.12756419D-03 0.12267007D-02 0.12920920D-03 0.12581126D-02 0.13087543D-03 0.12903277D-02 0.13256314D-03 0.13233665D-02 0.13427262D-03 0.13572501D-02 0.13600414D-03 0.13920001D-02 0.13775799D-03 0.14276384D-02 0.13953446D-03 0.14641878D-02 0.14133383D-03 0.15016715D-02 0.14315642D-03 0.15401134D-02 0.14500250D-03 0.15795378D-02 0.14687239D-03 0.16199699D-02 0.14876639D-03 0.16614353D-02 0.15068482D-03 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0.33370287D-12 0.25539958D+01 0.21297440D-12 0.25869310D+01 0.13513827D-12 0.26202910D+01 0.85247258D-13 0.26540811D+01 0.53456530D-13 0.26883070D+01 0.33320092D-13 0.27229743D+01 0.20642540D-13 0.27580886D+01 0.12709770D-13 0.27936557D+01 0.77767072D-14 0.28296815D+01 0.47282773D-14 0.28661718D+01 0.28564396D-14 0.29031328D+01 0.17144635D-14 0.29405703D+01 0.10223034D-14 0.29784907D+01 0.60554891D-15 0.30169000D+01 0.35629552D-15 0.30558046D+01 0.20823072D-15 0.30952110D+01 0.12087868D-15 0.31351255D+01 0.69702542D-16 0.31755547D+01 0.39930326D-16 0.32165053D+01 0.22739490D-16 0.32579840D+01 0.12872779D-16 0.32999975D+01 0.72547500D-17 0.33425529D+01 0.41038658D-17 0.33856570D+01 0.22812133D-17 0.34293170D+01 0.12477394D-17 0.34735400D+01 0.67717775D-18 0.35183333D+01 0.36463531D-18 0.35637042D+01 0.19478157D-18 0.36096602D+01 0.00000000D+00 0.36562088D+01 0.00000000D+00 ENERGIE (R4) (R2) (R) (R-1) (R-3) 1S -2.3888702E+01 4.6115772E-03 4.1978341E-02 1.7631205E-01 8.6316636E+00 0 ET=-5.6937508E+01 EC= 9.2333491E+01 EE= 1.0690685E+01 EX=-4.5917400E+00 EN=-1.5536994E+02