NORB, SHIFT 5 0.000000000000000E+000 1 Ni1 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 0.0001/28 ET LE PAS A 0.0134 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 -1.9600000E+02 2S 2.00 -4.9000000E+01 2P* 2.00 -4.9000000E+01 2P 4.00 -4.9000000E+01 3S 2.00 -2.1777778E+01 0 LE PROCEDE DE PRATT EST UTILISE 1 Ni1 POTENTIEL DE DEPART -.560E+06 -.553E+06 -.545E+06 -.538E+06 -.531E+06 -.524E+06 -.517E+06 -.510E+06 -.503E+06 -.497E+06 -.490E+06 -.484E+06 -.477E+06 -.471E+06 -.465E+06 -.458E+06 -.452E+06 -.446E+06 -.440E+06 -.434E+06 -.429E+06 -.423E+06 -.417E+06 -.412E+06 -.406E+06 -.401E+06 -.396E+06 -.390E+06 -.385E+06 -.380E+06 -.375E+06 -.370E+06 -.365E+06 -.360E+06 -.355E+06 -.351E+06 -.346E+06 -.341E+06 -.337E+06 -.332E+06 -.328E+06 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-30.2768076198685 eigenwert von 5 Zustand -3.53571329416162 1 1.80E+01 5.689078E-01 -1.185563E+01 -2.985977E+01 8.38E-01 -1.00E+00 0.000000E+00 1.013301E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ni1 RADII AND CHARGE DENS. 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0.14475580D-02 0.77805060D-04 0.14859477D-02 0.78854624D-04 0.15253542D-02 0.79918348D-04 0.15658046D-02 0.80996420D-04 0.16073263D-02 0.82089035D-04 0.16499477D-02 0.83196390D-04 0.16936979D-02 0.84318682D-04 0.17386067D-02 0.85456114D-04 0.17847046D-02 0.86608889D-04 0.18320233D-02 0.87777214D-04 0.18805948D-02 0.88961300D-04 0.19304523D-02 0.90161359D-04 0.19816298D-02 0.91377607D-04 0.20341622D-02 0.92610261D-04 0.20880852D-02 0.93859543D-04 0.21434356D-02 0.95125678D-04 0.22002511D-02 0.96408892D-04 0.22585703D-02 0.97709417D-04 0.23184331D-02 0.99027485D-04 0.23798801D-02 0.10036333D-03 0.24429531D-02 0.10171720D-03 0.25076952D-02 0.10308933D-03 0.25741503D-02 0.10447998D-03 0.26423638D-02 0.10588938D-03 0.27123819D-02 0.10731779D-03 0.27842524D-02 0.10876547D-03 0.28580240D-02 0.11023268D-03 0.29337470D-02 0.11171969D-03 0.30114729D-02 0.11322675D-03 0.30912545D-02 0.11475414D-03 0.31731460D-02 0.11630214D-03 0.32572030D-02 0.11787101D-03 0.33434827D-02 0.11946106D-03 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-.330E+00 -.325E+00 -.321E+00 -.317E+00 -.312E+00 -.308E+00 -.304E+00 -.300E+00 -.296E+00 -.292E+00 -.288E+00 -.284E+00 -.281E+00 -.277E+00 -.273E+00 -.270E+00 -.266E+00 -.262E+00 -.259E+00 -.256E+00 -.252E+00 -.249E+00 -.245E+00 -.242E+00 -.239E+00 -.236E+00 -.233E+00 -.230E+00 -.226E+00 1 Ni2 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -301.181039540101 eigenwert von 2 Zustand -35.5282958484490 eigenwert von 3 Zustand -30.9197978941463 eigenwert von 4 Zustand -30.2772810314329 eigenwert von 5 Zustand -3.53609469561898 1 1.80E+01 5.689078E-01 -1.185605E+01 -2.985976E+01 8.38E-01 -1.00E+00 0.000000E+00 1.013298E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 Ni2 RADII AND CHARGE DENS. ALTERNATELY 0.50000000D-04 0.62620449D-03 0.50674484D-04 0.64282489D-03 0.51358066D-04 0.65988608D-03 0.52050870D-04 0.67739974D-03 0.52753019D-04 0.69537785D-03 0.53464640D-04 0.71383271D-03 0.54185860D-04 0.73277695D-03 0.54916810D-04 0.75222353D-03 0.55657620D-04 0.77218576D-03 0.56408423D-04 0.79267728D-03 0.57169354D-04 0.81371213D-03 0.57940550D-04 0.83530467D-03 0.58722149D-04 0.85746968D-03 0.59514292D-04 0.88022231D-03 0.60317121D-04 0.90357813D-03 0.61130779D-04 0.92755309D-03 0.61955413D-04 0.95216360D-03 0.62791172D-04 0.97742647D-03 0.63638204D-04 0.10033590D-02 0.64496663D-04 0.10299788D-02 0.65366702D-04 0.10573042D-02 0.66248477D-04 0.10853538D-02 0.67142147D-04 0.11141468D-02 0.68047873D-04 0.11437029D-02 0.68965817D-04 0.11740421D-02 0.69896143D-04 0.12051854D-02 0.70839019D-04 0.12371539D-02 0.71794615D-04 0.12699694D-02 0.72763101D-04 0.13036544D-02 0.73744651D-04 0.13382319D-02 0.74739443D-04 0.13737254D-02 0.75747653D-04 0.14101593D-02 0.76769464D-04 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-.528E+00 -.484E+00 -.441E+00 -.400E+00 -.360E+00 -.322E+00 -.285E+00 -.250E+00 -.217E+00 -.185E+00 -.182E+00 -.180E+00 -.177E+00 -.174E+00 -.171E+00 -.168E+00 -.166E+00 -.163E+00 -.161E+00 -.158E+00 -.156E+00 -.153E+00 -.151E+00 -.148E+00 -.146E+00 -.144E+00 -.141E+00 -.139E+00 -.137E+00 -.135E+00 -.133E+00 -.131E+00 -.129E+00 -.127E+00 -.125E+00 -.123E+00 -.121E+00 -.119E+00 -.117E+00 -.115E+00 -.113E+00 -.111E+00 -.110E+00 -.108E+00 -.106E+00 -.105E+00 -.103E+00 -.101E+00 -.996E-01 -.981E-01 1 La1 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -1422.28967846034 eigenwert von 2 Zustand -225.782683099559 eigenwert von 3 Zustand -212.889704647702 eigenwert von 4 Zustand -197.707078377438 eigenwert von 5 Zustand -47.7855013107466 eigenwert von 6 Zustand -42.3525020676199 eigenwert von 7 Zustand -39.3932654654152 eigenwert von 8 Zustand -29.8823499477918 eigenwert von 9 Zustand -29.2492740122334 eigenwert von 10 Zustand -9.13771598922582 eigenwert von 11 Zustand -7.13922453236906 eigenwert von 12 Zustand -6.51024141326992 eigenwert von 13 Zustand -3.23579312790606 eigenwert von 14 Zustand -3.12669669043252 1 6.25E+00 1.168833E+00 -3.984243E+00 -1.023751E+01 9.38E-01 -1.00E+00 0.000000E+00 1.000071E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 La1 RADII AND CHARGE DENS. ALTERNATELY 0.10000000D-04 0.67550965D-03 0.10160468D-04 0.69534136D-03 0.10323511D-04 0.71575508D-03 0.10489170D-04 0.73676788D-03 0.10657488D-04 0.75839733D-03 0.10828507D-04 0.78066152D-03 0.11002270D-04 0.80357907D-03 0.11178821D-04 0.82716913D-03 0.11358205D-04 0.85145144D-03 0.11540468D-04 0.87644628D-03 0.11725656D-04 0.90217456D-03 0.11913815D-04 0.92865778D-03 0.12104994D-04 0.95591808D-03 0.12299240D-04 0.98397825D-03 0.12496604D-04 0.10128617D-02 0.12697134D-04 0.10425927D-02 0.12900883D-04 0.10731959D-02 0.13107901D-04 0.11046971D-02 0.13318240D-04 0.11371224D-02 0.13531956D-04 0.11704991D-02 0.13749100D-04 0.12048549D-02 0.13969729D-04 0.12402187D-02 0.14193899D-04 0.12766199D-02 0.14421666D-04 0.13140889D-02 0.14653087D-04 0.13526571D-02 0.14888223D-04 0.13923567D-02 0.15127131D-04 0.14332208D-02 0.15369873D-04 0.14752836D-02 0.15616510D-04 0.15185802D-02 0.15867105D-04 0.15631467D-02 0.16121722D-04 0.16090204D-02 0.16380424D-04 0.16562396D-02 0.16643277D-04 0.17048437D-02 0.16910349D-04 0.17548733D-02 0.17181706D-04 0.18063701D-02 0.17457417D-04 0.18593772D-02 0.17737553D-04 0.19139388D-02 0.18022184D-04 0.19701005D-02 0.18311382D-04 0.20279090D-02 0.18605222D-04 0.20874127D-02 0.18903776D-04 0.21486612D-02 0.19207121D-04 0.22117057D-02 0.19515334D-04 0.22765987D-02 0.19828493D-04 0.23433944D-02 0.20146677D-04 0.24121484D-02 0.20469966D-04 0.24829182D-02 0.20798444D-04 0.25557629D-02 0.21132193D-04 0.26307430D-02 0.21471297D-04 0.27079213D-02 0.21815842D-04 0.27873619D-02 0.22165917D-04 0.28691313D-02 0.22521609D-04 0.29532975D-02 0.22883009D-04 0.30399308D-02 0.23250208D-04 0.31291033D-02 0.23623300D-04 0.32208894D-02 0.24002378D-04 0.33153655D-02 0.24387540D-04 0.34126105D-02 0.24778882D-04 0.35127054D-02 0.25176503D-04 0.36157335D-02 0.25580506D-04 0.37217807D-02 0.25990991D-04 0.38309354D-02 0.26408064D-04 0.39432885D-02 0.26831829D-04 0.40589335D-02 0.27262394D-04 0.41779667D-02 0.27699868D-04 0.43004874D-02 0.28144362D-04 0.44265974D-02 0.28595989D-04 0.45564018D-02 0.29054864D-04 0.46900087D-02 0.29521101D-04 0.48275293D-02 0.29994821D-04 0.49690779D-02 0.30476142D-04 0.51147725D-02 0.30965186D-04 0.52647341D-02 0.31462079D-04 0.54190877D-02 0.31966944D-04 0.55779615D-02 0.32479912D-04 0.57414878D-02 0.33001110D-04 0.59098025D-02 0.33530673D-04 0.60830456D-02 0.34068733D-04 0.62613611D-02 0.34615427D-04 0.64448973D-02 0.35170894D-04 0.66338067D-02 0.35735275D-04 0.68282463D-02 0.36308712D-04 0.70283777D-02 0.36891350D-04 0.72343672D-02 0.37483339D-04 0.74463858D-02 0.38084826D-04 0.76646097D-02 0.38695966D-04 0.78892201D-02 0.39316913D-04 0.81204036D-02 0.39947823D-04 0.83583520D-02 0.40588858D-04 0.86032629D-02 0.41240180D-04 0.88553395D-02 0.41901953D-04 0.91147910D-02 0.42574345D-04 0.93818326D-02 0.43257527D-04 0.96566860D-02 0.43951672D-04 0.99395790D-02 0.44656956D-04 0.10230746D-01 0.45373558D-04 0.10530429D-01 0.46101658D-04 0.10838876D-01 0.46841443D-04 0.11156343D-01 0.47593098D-04 0.11483092D-01 0.48356815D-04 0.11819395D-01 0.49132788D-04 0.12165530D-01 0.49921212D-04 0.12521784D-01 0.50722288D-04 0.12888452D-01 0.51536218D-04 0.13265836D-01 0.52363210D-04 0.13654250D-01 0.53203472D-04 0.14054016D-01 0.54057218D-04 0.14465463D-01 0.54924663D-04 0.14888932D-01 0.55806029D-04 0.15324773D-01 0.56701537D-04 0.15773347D-01 0.57611415D-04 0.16235024D-01 0.58535894D-04 0.16710186D-01 0.59475208D-04 0.17199225D-01 0.60429595D-04 0.17702546D-01 0.61399297D-04 0.18220564D-01 0.62384560D-04 0.18753707D-01 0.63385633D-04 0.19302414D-01 0.64402769D-04 0.19867139D-01 0.65436228D-04 0.20448348D-01 0.66486270D-04 0.21046519D-01 0.67553162D-04 0.21662146D-01 0.68637175D-04 0.22295737D-01 0.69738582D-04 0.22947813D-01 0.70857663D-04 0.23618912D-01 0.71994702D-04 0.24309587D-01 0.73149987D-04 0.25020406D-01 0.74323811D-04 0.25751954D-01 0.75516470D-04 0.26504833D-01 0.76728268D-04 0.27279663D-01 0.77959512D-04 0.28077081D-01 0.79210513D-04 0.28897743D-01 0.80481588D-04 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-1.4222897E+03 1.9177089E-06 8.5361575E-04 2.5065827E-02 6.2026890E+01 2S -2.2578268E+02 3.1769556E-04 1.3559479E-02 1.0697588E-01 1.4591336E+01 2P* -2.1288970E+02 2.0050470E-04 9.9600251E-03 8.9906699E-02 1.4572079E+01 2P -1.9770708E+02 2.4802040E-04 1.1226361E-02 9.6006866E-02 1.3248618E+01 6.6817309E+03 3S -4.7785501E+01 1.3077867E-02 9.2828458E-02 2.8481993E-01 5.2542439E+00 3P* -4.2352502E+01 1.2231917E-02 8.7684882E-02 2.7467031E-01 5.1660784E+00 3P -3.9393265E+01 1.4374185E-02 9.5315615E-02 2.8669975E-01 4.8372868E+00 1.3360859E+03 3D* -2.9882350E+01 1.1135678E-02 7.8451604E-02 2.5772838E-01 4.6999439E+00 2.1801031E+02 3D -2.9249274E+01 1.1709844E-02 8.0625066E-02 2.6150509E-01 4.6162280E+00 1.9896664E+02 4S -9.1377160E+00 3.3965755E-01 4.8310157E-01 6.5430291E-01 2.1706007E+00 4P* -7.1392245E+00 4.0154935E-01 5.1791835E-01 6.7482057E-01 2.0665030E+00 4P -6.5102414E+00 4.6931103E-01 5.5991420E-01 7.0179340E-01 1.9595512E+00 2.8496699E+02 4D* -3.2357931E+00 7.4333193E-01 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-.476E-01 -.470E-01 -.464E-01 -.458E-01 -.452E-01 -.447E-01 -.441E-01 -.436E-01 -.430E-01 -.425E-01 -.419E-01 -.414E-01 -.409E-01 -.404E-01 -.399E-01 -.394E-01 -.389E-01 -.384E-01 -.379E-01 -.375E-01 -.370E-01 1 O 1 ITER DVMAX R VN-1 VN DEMAX DPMAX PN-1 PN eigenwert von 1 Zustand -18.2356670828863 1 7.11E+00 1.884245E-01 -2.870898E+01 -3.581615E+01 1.40E-01 -1.00E+00 0.000000E+00 1.016987E+00 NOMBRE D ITERATIONS SUPERIEUR A 1 1 O 1 RADII AND CHARGE DENS. 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0.43031865D-08 0.21046570D+01 0.31341886D-08 0.21312769D+01 0.22736152D-08 0.21582336D+01 0.16426454D-08 0.21855312D+01 0.11819079D-08 0.22131741D+01 0.84686494D-09 0.22411666D+01 0.60424494D-09 0.22695131D+01 0.42929700D-09 0.22982182D+01 0.30368708D-09 0.23272863D+01 0.21389287D-09 0.23567221D+01 0.14998446D-09 0.23865303D+01 0.10470211D-09 0.24167154D+01 0.72761996D-10 0.24472823D+01 0.50335788D-10 0.24782358D+01 0.34662434D-10 0.25095809D+01 0.23759854D-10 0.25413224D+01 0.16211852D-10 0.25734653D+01 0.11011364D-10 0.26060148D+01 0.74457122D-11 0.26389760D+01 0.50130130D-11 0.26723541D+01 0.33615749D-11 0.27061544D+01 0.22461982D-11 0.27403821D+01 0.14970719D-11 0.27750428D+01 0.99395310D-12 0.28101419D+01 0.66475789D-12 0.28456849D+01 0.43638714D-12 0.28816775D+01 0.28256432D-12 0.29181253D+01 0.18195974D-12 0.29550341D+01 0.11652409D-12 0.29924098D+01 0.74200691D-13 ENERGIE (R4) (R2) (R) (R-1) (R-3) 4 1 > COR 0.2918253E-01 0.2509654E-01 0.1489047E-01 0.2408623E-03 1S -1.8235667E+01 7.6025052E-03 5.3808514E-02 1.9952027E-01 7.6359307E+00 0 ET=-4.4569048E+01 EC= 7.2214638E+01 EE= 9.4509675E+00 EX=-4.0597619E+00 EN=-1.2217489E+02