Lutecium [Xe]6s(2)5d(1)4f(14) Nuclear Charge = 71.0000000000 Atomic Mass = 175.0000000000 Nuclear Radius = 1.279857d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 0.0 0.0 1.0 0.0 0.0 0.0 2 0.60000000 0.0 0.0 0.0 0.0 1.0 0.0 0.0 * Energies Total Energy = -1.457251361354940d+04 Mass Energy = -1.456943963372340d+04 Kinetic Energy = 3.080517605845794d+04 Potential Energy = -3.080825003828394d+04 Correction to Virial = 3.071438524861390d+00 Virials -/ = 1.000099787770087d+00 -(CORR )/ = -9.970527417317224d-05 -[+(CORR )]/ = 1.000000082495913d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.3833461484d+07 1.0000000000d+00 1.0000000000d+00 2 1.0074460143d+07 1.0000000000d+00 1.0000000000d+00 3 3.0983810788d+06 1.0000000000d+00 1.0000000000d+00 4 1.0501404512d+06 1.0000000000d+00 1.0000000000d+00 5 3.8510528860d+05 1.0000000000d+00 1.0000000000d+00 6 1.4896022114d+05 1.0000000000d+00 1.0000000000d+00 7 6.0430123389d+04 1.0000000000d+00 1.0000000000d+00 8 2.5524188628d+04 1.0000000000d+00 1.0000000000d+00 9 1.1190560946d+04 1.0000000000d+00 1.0000000000d+00 10 5.0795410535d+03 1.0000000000d+00 1.0000000000d+00 11 2.3787773189d+03 1.0000000000d+00 1.0000000000d+00 12 1.1443269632d+03 1.0000000000d+00 1.0000000000d+00 13 5.6166741074d+02 1.0000000000d+00 1.0000000000d+00 14 2.7237508440d+02 1.0000000000d+00 1.0000000000d+00 15 1.4009130415d+02 1.0000000000d+00 1.0000000000d+00 16 7.2657841000d+01 1.0000000000d+00 1.0000000000d+00 17 3.5506496569d+01 1.0000000000d+00 1.0000000000d+00 18 1.9366763256d+01 1.0000000000d+00 1.0000000000d+00 19 9.9664945807d+00 1.0000000000d+00 1.0000000000d+00 20 5.1994170268d+00 1.0000000000d+00 1.0000000000d+00 21 2.6535114466d+00 1.0000000000d+00 1.0000000000d+00 22 9.7966113741d-01 1.0000000000d+00 1.0000000000d+00 23 4.2704928023d-01 1.0000000000d+00 1.0000000000d+00 24 8.0222434771d-02 1.0000000000d+00 1.0000000000d+00 25 3.1564396396d-02 1.0000000000d+00 1.0000000000d+00 P- 1 9.1420398723d+06 1.0000000000d+00 1.0000000000d+00 2 1.4637115027d+06 1.0000000000d+00 1.0000000000d+00 3 3.1461177196d+05 1.0000000000d+00 1.0000000000d+00 4 8.0798172939d+04 1.0000000000d+00 1.0000000000d+00 5 2.3777093079d+04 1.0000000000d+00 1.0000000000d+00 6 7.8483988183d+03 1.0000000000d+00 1.0000000000d+00 7 2.8695081035d+03 1.0000000000d+00 1.0000000000d+00 8 1.1467995429d+03 1.0000000000d+00 1.0000000000d+00 9 4.9281043014d+02 1.0000000000d+00 1.0000000000d+00 10 2.2367536429d+02 1.0000000000d+00 1.0000000000d+00 11 1.0563218403d+02 1.0000000000d+00 1.0000000000d+00 12 4.9134569244d+01 1.0000000000d+00 1.0000000000d+00 13 2.3947151285d+01 1.0000000000d+00 1.0000000000d+00 14 1.1076549988d+01 1.0000000000d+00 1.0000000000d+00 15 5.2790054131d+00 1.0000000000d+00 1.0000000000d+00 16 2.3839499082d+00 1.0000000000d+00 1.0000000000d+00 17 9.3394313053d-01 1.0000000000d+00 1.0000000000d+00 18 3.4978266740d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.9798973137d+05 1.0000000000d+00 1.0000000000d+00 2 6.2887344295d+04 1.0000000000d+00 1.0000000000d+00 3 1.8762776973d+04 1.0000000000d+00 1.0000000000d+00 4 6.7229436119d+03 1.0000000000d+00 1.0000000000d+00 5 2.7123664077d+03 1.0000000000d+00 1.0000000000d+00 6 1.1903946861d+03 1.0000000000d+00 1.0000000000d+00 7 5.5655362328d+02 1.0000000000d+00 1.0000000000d+00 8 2.7271055284d+02 1.0000000000d+00 1.0000000000d+00 9 1.3853984016d+02 1.0000000000d+00 1.0000000000d+00 10 7.1902376781d+01 1.0000000000d+00 1.0000000000d+00 11 3.7342701396d+01 1.0000000000d+00 1.0000000000d+00 12 1.9848327986d+01 1.0000000000d+00 1.0000000000d+00 13 1.0311968178d+01 1.0000000000d+00 1.0000000000d+00 14 5.2693685541d+00 1.0000000000d+00 1.0000000000d+00 15 2.6310402666d+00 1.0000000000d+00 1.0000000000d+00 16 1.1334930780d+00 1.0000000000d+00 1.0000000000d+00 17 4.9860269702d-01 1.0000000000d+00 1.0000000000d+00 18 1.9977099562d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.2144086691d+04 1.0000000000d+00 1.0000000000d+00 2 3.0124205419d+03 1.0000000000d+00 1.0000000000d+00 3 1.0397526341d+03 1.0000000000d+00 1.0000000000d+00 4 4.2693881838d+02 1.0000000000d+00 1.0000000000d+00 5 1.9419060956d+02 1.0000000000d+00 1.0000000000d+00 6 9.4524899850d+01 1.0000000000d+00 1.0000000000d+00 7 4.7842435196d+01 1.0000000000d+00 1.0000000000d+00 8 2.4884112693d+01 1.0000000000d+00 1.0000000000d+00 9 1.2931750247d+01 1.0000000000d+00 1.0000000000d+00 10 6.5784019732d+00 1.0000000000d+00 1.0000000000d+00 11 3.2570151636d+00 1.0000000000d+00 1.0000000000d+00 12 1.5171009237d+00 1.0000000000d+00 1.0000000000d+00 13 5.6813643786d-01 1.0000000000d+00 1.0000000000d+00 14 1.9855740310d-01 1.0000000000d+00 1.0000000000d+00 15 6.3581410915d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 6.6377678201d+03 1.0000000000d+00 1.0000000000d+00 2 1.9487773112d+03 1.0000000000d+00 1.0000000000d+00 3 7.4663784143d+02 1.0000000000d+00 1.0000000000d+00 4 3.2794634507d+02 1.0000000000d+00 1.0000000000d+00 5 1.5622774509d+02 1.0000000000d+00 1.0000000000d+00 6 7.8502041448d+01 1.0000000000d+00 1.0000000000d+00 7 4.0638872201d+01 1.0000000000d+00 1.0000000000d+00 8 2.1463290652d+01 1.0000000000d+00 1.0000000000d+00 9 1.1245995463d+01 1.0000000000d+00 1.0000000000d+00 10 5.7400616529d+00 1.0000000000d+00 1.0000000000d+00 11 2.8433543188d+00 1.0000000000d+00 1.0000000000d+00 12 1.3171267588d+00 1.0000000000d+00 1.0000000000d+00 13 5.0043465487d-01 1.0000000000d+00 1.0000000000d+00 14 1.7776200812d-01 1.0000000000d+00 1.0000000000d+00 15 5.8102525250d-02 1.0000000000d+00 1.0000000000d+00 F- 1 4.5113128301d+02 1.0000000000d+00 1.0000000000d+00 2 1.5224348660d+02 1.0000000000d+00 1.0000000000d+00 3 6.4353609618d+01 1.0000000000d+00 1.0000000000d+00 4 2.9771940386d+01 1.0000000000d+00 1.0000000000d+00 5 1.4569814864d+01 1.0000000000d+00 1.0000000000d+00 6 7.2308056039d+00 1.0000000000d+00 1.0000000000d+00 7 3.5454900672d+00 1.0000000000d+00 1.0000000000d+00 8 1.6817412366d+00 1.0000000000d+00 1.0000000000d+00 9 7.4990397226d-01 1.0000000000d+00 1.0000000000d+00 10 2.9765027283d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 4.0587011816d+02 1.0000000000d+00 1.0000000000d+00 2 1.4069239158d+02 1.0000000000d+00 1.0000000000d+00 3 6.0291138819d+01 1.0000000000d+00 1.0000000000d+00 4 2.8154789916d+01 1.0000000000d+00 1.0000000000d+00 5 1.3844579940d+01 1.0000000000d+00 1.0000000000d+00 6 6.8764255020d+00 1.0000000000d+00 1.0000000000d+00 7 3.3658988317d+00 1.0000000000d+00 1.0000000000d+00 8 1.5886929393d+00 1.0000000000d+00 1.0000000000d+00 9 7.0416784246d-01 1.0000000000d+00 1.0000000000d+00 10 2.7736819296d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.3412998d+03 -4.0332762d+02 -9.3518532d+01 -1.9693465d+01 -2.7008577d+00 -2.2202516d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large 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3.0513716d-01 -1.7706987d-01 9.0481287d-02 4.4843563d-02 -1.7394994d-02 -4.5236231d-03 13 2.1384845d-01 -1.3270298d-01 6.8688954d-02 3.4315823d-02 -1.3677319d-02 -3.5652787d-03 14 5.3540787d-02 1.6693681d-01 -1.2219070d-01 -6.6214436d-02 2.7020430d-02 7.0633126d-03 15 -6.9652100d-04 5.2723332d-01 -4.8551049d-01 -2.7717798d-01 1.1011856d-01 2.8735279d-02 16 1.4979852d-03 4.0491328d-01 -4.6100303d-01 -2.8845597d-01 1.2237296d-01 3.2152366d-02 17 -9.8871199d-04 7.2606194d-02 4.2161575d-01 3.7910180d-01 -1.7789586d-01 -4.7331655d-02 18 6.4435130d-04 -5.3135785d-03 7.7886325d-01 9.8233702d-01 -4.5848060d-01 -1.2221838d-01 19 -3.8433371d-04 2.7033832d-03 2.0531580d-01 -2.9511340d-02 2.1161719d-02 5.7367583d-03 20 2.1435577d-04 -1.4150093d-03 3.1729420d-03 -9.5344798d-01 7.4904990d-01 2.1421152d-01 21 -8.4368762d-05 4.6914772d-04 2.5740839d-03 -4.2223823d-01 4.1582904d-01 1.2776655d-01 22 2.5601534d-05 -1.3451263d-04 -5.1461673d-04 -1.8956903d-02 -7.9591394d-01 -3.0048939d-01 23 -9.5817557d-06 5.2718171d-05 1.2946412d-04 1.7402396d-03 -5.8696816d-01 -3.9264250d-01 24 2.2679685d-06 -1.2066771d-05 -3.6563905d-05 -4.2382670d-04 -1.7898750d-02 6.6696406d-01 25 -9.9531619d-07 5.2989876d-06 1.5861409d-05 1.7859155d-04 5.0536895d-03 5.2333697d-01 *** Small Component *** 26 2.5989411d-04 -9.7093922d-05 4.5797789d-05 2.2289929d-05 -8.6688401d-06 -2.2544349d-06 27 8.1951000d-04 -3.0626799d-04 1.4452443d-04 7.0338172d-05 -2.7327372d-05 -7.1061930d-06 28 1.6515926d-03 -6.1751389d-04 2.9127459d-04 1.4177072d-04 -5.5155198d-05 -1.4344181d-05 29 3.2807124d-03 -1.2280314d-03 5.7972754d-04 2.8215821d-04 -1.0958101d-04 -2.8494487d-05 30 6.0521726d-03 -2.2688896d-03 1.0705404d-03 5.2112181d-04 -2.0281772d-04 -5.2748452d-05 31 1.0859643d-02 -4.0862145d-03 1.9309623d-03 9.3999284d-04 -3.6493946d-04 -9.4893163d-05 32 1.8634433d-02 -7.0565468d-03 3.3346720d-03 1.6239516d-03 -6.3235677d-04 -1.6446996d-04 33 3.0621421d-02 -1.1759638d-02 5.5774759d-03 2.7172969d-03 -1.0546064d-03 -2.7421808d-04 34 4.7097765d-02 -1.8579348d-02 8.8396751d-03 4.3121911d-03 -1.6809139d-03 -4.3723619d-04 35 6.5542348d-02 -2.7320128d-02 1.3148521d-02 6.4273326d-03 -2.4939134d-03 -6.4847540d-04 36 7.7108298d-02 -3.5623725d-02 1.7421912d-02 8.5570913d-03 -3.3461869d-03 -8.7069798d-04 37 6.6953986d-02 -3.7022377d-02 1.8809922d-02 9.3103014d-03 -3.6101511d-03 -9.3878959d-04 38 3.3526526d-02 -2.0147781d-02 1.0441392d-02 5.2181141d-03 -2.0789695d-03 -5.4190980d-04 39 5.9083645d-03 1.6964470d-02 -1.2282808d-02 -6.6416797d-03 2.7112307d-03 7.0873685d-04 40 -5.8213485d-05 3.9500061d-02 -3.6076873d-02 -2.0563805d-02 8.1664766d-03 2.1309300d-03 41 8.7015348d-05 2.1966831d-02 -2.4892969d-02 -1.5569867d-02 6.6037476d-03 1.7350277d-03 42 -4.0494709d-05 2.7638077d-03 1.5811650d-02 1.4186831d-02 -6.6555768d-03 -1.7707337d-03 43 1.9805604d-05 -1.5221629d-04 2.1701227d-02 2.7323336d-02 -1.2750080d-02 -3.3987564d-03 44 -8.5893747d-06 5.6154183d-05 4.1009105d-03 -5.7887046d-04 4.1464497d-04 1.1234015d-04 45 3.5192926d-06 -2.1498306d-05 4.7981840d-05 -1.3740946d-02 1.0791380d-02 3.0859471d-03 46 -1.0193875d-06 5.2498103d-06 2.5671341d-05 -4.3491257d-03 4.2817846d-03 1.3156176d-03 47 1.9995821d-07 -9.6541934d-07 -2.9548624d-06 -1.1848587d-04 -4.9784861d-03 -1.8794655d-03 48 -5.3214492d-08 2.6343395d-07 4.3386524d-07 7.1366839d-06 -2.4242265d-03 -1.6215738d-03 49 6.9532608d-09 -3.2156215d-08 -4.1329798d-08 -7.4610738d-07 -3.2039677d-05 1.1938361d-03 50 -2.4133469d-09 1.0816974d-08 6.5593145d-09 1.9461894d-07 5.6744028d-06 5.8759571d-04 2P- 3P- 4P- 5P- -3.8406427d+02 -8.5025892d+01 -1.6192330d+01 -1.6247353d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.2316671d-04 -6.1366932d-05 -2.9479841d-05 -1.0414579d-05 2 3.7232989d-04 -1.8557287d-04 -8.9150280d-05 -3.1490891d-05 3 9.7833157d-04 -4.8778095d-04 -2.3437086d-04 -8.2815723d-05 4 2.4226535d-03 -1.2105350d-03 -5.8182545d-04 -2.0546504d-04 5 6.0650547d-03 -3.0391979d-03 -1.4622344d-03 -5.1717874d-04 6 1.6072577d-02 -8.1364531d-03 -3.9211984d-03 -1.3840553d-03 7 4.4660339d-02 -2.2894496d-02 -1.1076642d-02 -3.9271238d-03 8 1.1863036d-01 -6.2896605d-02 -3.0624795d-02 -1.0817044d-02 9 2.6109367d-01 -1.4426593d-01 -7.1093949d-02 -2.5352417d-02 10 3.9000617d-01 -2.2798636d-01 -1.1359233d-01 -4.0111612d-02 11 2.9503927d-01 -8.8023469d-02 -3.0303633d-02 -1.0562497d-02 12 6.9768816d-02 4.0807674d-01 3.0680796d-01 1.2066392d-01 13 -1.3716099d-03 5.7236203d-01 4.3926832d-01 1.6502026d-01 14 1.5636905d-03 1.5134336d-01 -3.0888925d-01 -1.6463959d-01 15 -8.9358628d-04 -2.8475321d-03 -7.1190445d-01 -4.1782972d-01 16 3.5060105d-04 3.3808933d-03 -2.1439825d-01 4.1776792d-02 17 -1.2840185d-04 -1.0338889d-03 -3.6053588d-03 7.0611540d-01 18 3.6630175d-05 2.8842033d-04 -8.5535774d-04 4.0043361d-01 *** Small Component *** 19 3.8552529d-05 -1.9211312d-05 -9.2313111d-06 -3.2642555d-06 20 1.3069811d-04 -6.5328478d-05 -3.1393745d-05 -1.1075647d-05 21 3.6664470d-04 -1.8316371d-04 -8.8084950d-05 -3.1181981d-05 22 9.7778010d-04 -4.9159920d-04 -2.3649896d-04 -8.3386673d-05 23 2.5393727d-03 -1.2776686d-03 -6.1552974d-04 -2.1810091d-04 24 6.3031812d-03 -3.2077882d-03 -1.5472961d-03 -5.4563944d-04 25 1.4392468d-02 -7.3952833d-03 -3.5803389d-03 -1.2704035d-03 26 2.8411357d-02 -1.5098144d-02 -7.3542467d-03 -2.5968283d-03 27 4.4254077d-02 -2.4511799d-02 -1.2085681d-02 -4.3112080d-03 28 4.6011265d-02 -2.7037207d-02 -1.3486067d-02 -4.7625110d-03 29 2.3960273d-02 -7.2306602d-03 -2.5095262d-03 -8.7745894d-04 30 3.4960789d-03 2.3330971d-02 1.7488751d-02 6.8750686d-03 31 -3.4219233d-04 2.2886208d-02 1.7551874d-02 6.5945352d-03 32 -1.4340763d-04 4.1228776d-03 -8.3539956d-03 -4.4546073d-03 33 -1.0344291d-04 -5.0997221d-05 -1.3333871d-02 -7.8271845d-03 34 -6.6468443d-05 4.4705559d-05 -2.6906485d-03 5.2815642d-04 35 -2.7240629d-05 -7.4038222d-06 -2.4259687d-05 5.5680843d-03 36 -2.7181605d-05 2.1807929d-06 1.8374383d-07 1.9329866d-03 2P+ 3P+ 4P+ 5P+ -3.4290440d+02 -7.6098996d+01 -1.4143114d+01 -1.3571091d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.6119729d-05 -2.3634690d-05 -1.1357110d-05 3.8746645d-06 2 3.0740721d-04 -1.5795507d-04 -7.6043843d-05 2.6024889d-05 3 1.5639988d-03 -8.0703932d-04 -3.8833387d-04 1.3246151d-04 4 6.6175782d-03 -3.4339529d-03 -1.6571657d-03 5.6757241d-04 5 2.3798051d-02 -1.2506758d-02 -6.0428180d-03 2.0623899d-03 6 7.2007999d-02 -3.8736494d-02 -1.8854596d-02 6.4708696d-03 7 1.7501309d-01 -9.8082556d-02 -4.8095012d-02 1.6451630d-02 8 3.1383383d-01 -1.8578654d-01 -9.2720676d-02 3.2037158d-02 9 3.5257661d-01 -2.0662515d-01 -1.0171308d-01 3.4580057d-02 10 1.9400921d-01 3.2961233d-02 4.2028817d-02 -1.5622961d-02 11 3.4682971d-02 4.6000001d-01 3.5111893d-01 -1.3321960d-01 12 7.2587878d-04 4.7893534d-01 3.6884746d-01 -1.3305949d-01 13 4.2204833d-05 1.3826980d-01 -2.5273723d-01 1.2794157d-01 14 -1.0693454d-04 6.8708901d-03 -6.4937598d-01 3.5666415d-01 15 -1.7036640d-06 1.4296619d-03 -3.1727967d-01 1.2826002d-01 16 -1.7551362d-06 -3.1295239d-04 -2.8970763d-02 -4.5300351d-01 17 9.9987366d-07 1.3050326d-04 9.2703579d-04 -5.8141862d-01 18 -1.9384876d-07 -3.4053565d-05 -2.5363929d-04 -1.6334781d-01 *** Small Component *** 19 7.6213371d-05 -3.8903738d-05 -1.8667223d-05 6.3590317d-06 20 3.6514673d-04 -1.8643520d-04 -8.9656489d-05 3.0700402d-05 21 1.2828404d-03 -6.5702521d-04 -3.1554655d-04 1.0754259d-04 22 3.7202514d-03 -1.9147560d-03 -9.2243305d-04 3.1590854d-04 23 9.1966697d-03 -4.7939093d-03 -2.3118330d-03 7.8859378d-04 24 1.9314995d-02 -1.0309567d-02 -5.0095869d-03 1.7188727d-03 25 3.2969000d-02 -1.8347767d-02 -8.9830194d-03 3.0716781d-03 26 4.2012140d-02 -2.4723628d-02 -1.2324104d-02 4.2574190d-03 27 3.3928041d-02 -1.9805555d-02 -9.7465876d-03 3.3135553d-03 28 1.3502903d-02 2.1979394d-03 2.8441264d-03 -1.0572150d-03 29 1.7429218d-03 2.2900966d-02 1.7457764d-02 -6.6223454d-03 30 2.6294986d-05 1.7428430d-02 1.3411921d-02 -4.8384984d-03 31 1.2584175d-06 3.6279962d-03 -6.6134595d-03 3.3471217d-03 32 -2.0830534d-06 1.2923304d-04 -1.2162591d-02 6.6785481d-03 33 1.1901842d-08 1.8773948d-05 -4.2001267d-03 1.6978480d-03 34 -2.9246896d-08 -2.6527290d-06 -2.5169085d-04 -3.9347017d-03 35 1.1795796d-08 7.2256632d-07 5.3291606d-06 -3.3496101d-03 36 -2.4575691d-09 -1.1547891d-07 -9.2117280d-07 -5.9567869d-04 3D- 4D- 5D- -6.1888803d+01 -8.3794999d+00 -1.9083335d-01 ------------ ------------ ------------ *** Large Component *** 1 2.0768630d-04 -1.0147373d-04 1.8804735d-05 2 1.4097638d-03 -6.8869984d-04 1.2854156d-04 3 7.7527172d-03 -3.8214207d-03 7.0830329d-04 4 3.3205465d-02 -1.6458747d-02 3.0785596d-03 5 1.0665076d-01 -5.3969558d-02 1.0037608d-02 6 2.4530789d-01 -1.2499212d-01 2.3509188d-02 7 3.7233598d-01 -1.8353283d-01 3.3804250d-02 8 3.1929073d-01 -8.9524799d-02 1.4917171d-02 9 1.1968099d-01 2.3454729d-01 -5.6119992d-02 10 1.3860227d-02 4.7288080d-01 -9.9985456d-02 11 1.0184258d-03 3.5484190d-01 -7.0590424d-02 12 9.5238113d-05 9.8503608d-02 1.2218972d-01 13 5.2646519d-05 5.3507554d-03 3.7665468d-01 14 -1.0831866d-05 -1.3767281d-05 4.8464819d-01 15 3.2843001d-06 2.6956804d-05 3.0919676d-01 *** Small Component *** 16 8.2435446d-05 -4.0396122d-05 7.4549567d-06 17 5.0165008d-04 -2.4502124d-04 4.5812703d-05 18 2.0418437d-03 -1.0069259d-03 1.8652011d-04 19 6.1612466d-03 -3.0539153d-03 5.7138175d-04 20 1.3889525d-02 -7.0296865d-03 1.3072885d-03 21 2.2679544d-02 -1.1560928d-02 2.1747234d-03 22 2.4683412d-02 -1.2177463d-02 2.2431076d-03 23 1.5308152d-02 -4.3044166d-03 7.1800188d-04 24 4.1239656d-03 8.1277226d-03 -1.9445662d-03 25 3.2766289d-04 1.1700848d-02 -2.4739991d-03 26 1.0819231d-05 6.1793195d-03 -1.2296224d-03 27 -2.0371612d-06 1.1698687d-03 1.4525336d-03 28 -8.0066020d-07 3.8339411d-05 2.7404663d-03 29 -3.3783353d-07 -2.0300087d-07 2.0846897d-03 30 -9.4300060d-08 1.3649669d-08 7.5261777d-04 3D+ 4D+ 5D+ -5.9959613d+01 -7.9963350d+00 -1.8473530d-01 ------------ ------------ ------------ *** Large Component *** 1 1.9399929d-04 -9.4783807d-05 1.7103355d-05 2 1.8012968d-03 -8.7850922d-04 1.6025789d-04 3 1.0481431d-02 -5.1642914d-03 9.3478021d-04 4 4.3104071d-02 -2.1384069d-02 3.9063761d-03 5 1.2901635d-01 -6.5468805d-02 1.1899541d-02 6 2.7146055d-01 -1.3779391d-01 2.5292612d-02 7 3.7530314d-01 -1.8091012d-01 3.2420752d-02 8 2.8341735d-01 -4.5328034d-02 5.5080256d-03 9 9.1533810d-02 2.8339337d-01 -6.4132545d-02 10 8.8314601d-03 4.7325567d-01 -9.7851092d-02 11 8.2374146d-04 3.1708706d-01 -5.3647531d-02 12 7.3360167d-05 7.6486035d-02 1.3891652d-01 13 4.6185326d-05 3.3960050d-03 3.8061068d-01 14 -1.0007353d-05 1.7419843d-04 4.7639239d-01 15 2.9562400d-06 -2.2689745d-05 2.9416916d-01 *** Small Component *** 16 1.2546149d-04 -6.1223831d-05 1.1034260d-05 17 7.0063734d-04 -3.4106587d-04 6.2224485d-05 18 2.6410398d-03 -1.2992897d-03 2.3509612d-04 19 7.3654615d-03 -3.6486771d-03 6.6644266d-04 20 1.5405026d-02 -7.8075870d-03 1.4188150d-03 21 2.3122395d-02 -1.1725097d-02 2.1519427d-03 22 2.3071682d-02 -1.1114858d-02 1.9917850d-03 23 1.2684391d-02 -2.0363507d-03 2.4839781d-04 24 2.9664682d-03 9.1670719d-03 -2.0743156d-03 25 2.0472920d-04 1.0944455d-02 -2.2626229d-03 26 1.3313232d-05 5.1622062d-03 -8.7336670d-04 27 8.5363041d-07 8.4749599d-04 1.5389054d-03 28 3.0154212d-07 2.3202667d-05 2.5991425d-03 29 -3.5588058d-08 7.0590363d-07 1.9389550d-03 30 5.3049219d-09 -5.1843935d-08 6.8450941d-04 4F- -8.5439732d-01 ------------ *** Large Component *** 1 -9.3569135d-04 2 -8.1124971d-03 3 -3.8025676d-02 4 -1.1376231d-01 5 -2.2951002d-01 6 -3.1243778d-01 7 -3.1370075d-01 8 -2.3898665d-01 9 -1.3204337d-01 10 -3.8959526d-02 *** Small Component *** 11 -1.9655213d-04 12 -1.0602452d-03 13 -3.2941521d-03 14 -6.7558607d-03 15 -9.5634676d-03 16 -9.1850478d-03 17 -6.4612997d-03 18 -3.3911851d-03 19 -1.2512738d-03 20 -2.3257992d-04 4F+ -7.8989307d-01 ------------ *** Large Component *** 1 -1.0051027d-03 2 -8.7573048d-03 3 -4.0089643d-02 4 -1.1771690d-01 5 -2.3202540d-01 6 -3.1211942d-01 7 -3.1212693d-01 8 -2.3688906d-01 9 -1.3117723d-01 10 -3.9092788d-02 *** Small Component *** 11 -2.1424499d-04 12 -1.1222143d-03 13 -3.3879690d-03 14 -6.8207117d-03 15 -9.4416376d-03 16 -8.9558680d-03 17 -6.2674593d-03 18 -3.2681877d-03 19 -1.2049114d-03 20 -2.2536414d-04 * Radial Moments Sym Orb S+ 1 1.59457d+04 8.21830d+01 1.93188d-02 5.12075d-04 1.72715d-05 7.08337d-07 2 2.12210d+03 1.98988d+01 8.11813d-02 7.85166d-03 8.65860d-04 1.07569d-04 3 4.72727d+02 7.31217d+00 2.11597d-01 5.13294d-02 1.37044d-02 3.99084d-03 4 1.13244d+02 3.03356d+00 4.78518d-01 2.58578d-01 1.52431d-01 9.72804d-02 5 1.75542d+01 1.11195d+00 1.19239d+00 1.60122d+00 2.36977d+00 3.85207d+00 6 1.25072d+00 3.19623d-01 3.90328d+00 1.74345d+01 8.77912d+01 4.94579d+02 P- 1 6.68020d+02 1.98243d+01 6.74858d-02 5.65524d-03 5.65545d-04 6.57838d-05 2 1.50888d+02 7.21378d+00 2.01799d-01 4.74417d-02 1.24073d-02 3.57401d-03 3 3.53967d+01 2.91987d+00 4.86597d-01 2.69622d-01 1.64097d-01 1.08899d-01 4 4.79987d+00 9.85388d-01 1.33244d+00 2.01794d+00 3.40290d+00 6.35148d+00 P+ 1 3.92034d+02 1.69490d+01 7.50567d-02 6.85928d-03 7.40714d-04 9.24761d-05 2 9.00463d+01 6.47901d+00 2.15800d-01 5.40554d-02 1.50395d-02 4.60154d-03 3 2.13792d+01 2.67790d+00 5.17423d-01 3.04687d-01 1.97141d-01 1.39161d-01 4 2.84053d+00 8.98163d-01 1.44348d+00 2.37472d+00 4.37399d+00 8.99139d+00 D- 1 5.04894d+01 6.34984d+00 1.89865d-01 4.23735d-02 1.09136d-02 3.19919d-03 2 1.09141d+01 2.44991d+00 5.42578d-01 3.41980d-01 2.42291d-01 1.91770d-01 3 5.59057d-01 4.97050d-01 2.68073d+00 8.88792d+00 3.55203d+01 1.66449d+02 D+ 1 4.71153d+01 6.17290d+00 1.94204d-01 4.42019d-02 1.15907d-02 3.45569d-03 2 1.01496d+01 2.38753d+00 5.54011d-01 3.56398d-01 2.57788d-01 2.08381d-01 3 5.07446d-01 4.79833d-01 2.76810d+00 9.47153d+00 3.90700d+01 1.89144d+02 F- 1 4.52403d+00 1.86583d+00 6.94155d-01 6.22371d-01 7.15339d-01 1.03777d+00 F+ 1 4.37952d+00 1.83479d+00 7.08022d-01 6.50303d-01 7.69514d-01 1.15476d+00 =========================================================================================== Hafnium [Xe]6s(2)5d(2)4f(14) Nuclear Charge = 72.0000000000 Atomic Mass = 180.0000000000 Nuclear Radius = 1.290620d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.13333333 0.0 0.0 0.0 2.0 0.0 0.0 0.0 2 0.53333333 0.0 0.0 0.0 1.0 1.0 0.0 0.0 3 0.33333333 0.0 0.0 0.0 0.0 2.0 0.0 0.0 * Energies Total Energy = -1.508876476140172d+04 Mass Energy = -1.508533630483783d+04 Kinetic Energy = 3.195359958836191d+04 Potential Energy = -3.195702804492579d+04 Correction to Virial = 3.426054246634744d+00 Virials -/ = 1.000107294846529d+00 -(CORR )/ = -1.072196651009727d-04 -[+(CORR )]/ = 1.000000075181428d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.3217072286d+07 1.0000000000d+00 1.0000000000d+00 2 9.9553746825d+06 1.0000000000d+00 1.0000000000d+00 3 3.0763429856d+06 1.0000000000d+00 1.0000000000d+00 4 1.0484924536d+06 1.0000000000d+00 1.0000000000d+00 5 3.8694095281d+05 1.0000000000d+00 1.0000000000d+00 6 1.5046273751d+05 1.0000000000d+00 1.0000000000d+00 7 6.1303876430d+04 1.0000000000d+00 1.0000000000d+00 8 2.6003248375d+04 1.0000000000d+00 1.0000000000d+00 9 1.1450153832d+04 1.0000000000d+00 1.0000000000d+00 10 5.2150828567d+03 1.0000000000d+00 1.0000000000d+00 11 2.4479244463d+03 1.0000000000d+00 1.0000000000d+00 12 1.1797912258d+03 1.0000000000d+00 1.0000000000d+00 13 5.8011863428d+02 1.0000000000d+00 1.0000000000d+00 14 2.8224608528d+02 1.0000000000d+00 1.0000000000d+00 15 1.4530406748d+02 1.0000000000d+00 1.0000000000d+00 16 7.5444694070d+01 1.0000000000d+00 1.0000000000d+00 17 3.7029516758d+01 1.0000000000d+00 1.0000000000d+00 18 2.0242407975d+01 1.0000000000d+00 1.0000000000d+00 19 1.0479321398d+01 1.0000000000d+00 1.0000000000d+00 20 5.4643938195d+00 1.0000000000d+00 1.0000000000d+00 21 2.8004546099d+00 1.0000000000d+00 1.0000000000d+00 22 1.0532775431d+00 1.0000000000d+00 1.0000000000d+00 23 4.6520051566d-01 1.0000000000d+00 1.0000000000d+00 24 9.2407989436d-02 1.0000000000d+00 1.0000000000d+00 25 3.5637459061d-02 1.0000000000d+00 1.0000000000d+00 P- 1 9.7357607318d+06 1.0000000000d+00 1.0000000000d+00 2 1.5776911629d+06 1.0000000000d+00 1.0000000000d+00 3 3.4127738997d+05 1.0000000000d+00 1.0000000000d+00 4 8.7824842388d+04 1.0000000000d+00 1.0000000000d+00 5 2.5828950381d+04 1.0000000000d+00 1.0000000000d+00 6 8.5100931267d+03 1.0000000000d+00 1.0000000000d+00 7 3.1026328941d+03 1.0000000000d+00 1.0000000000d+00 8 1.2355211765d+03 1.0000000000d+00 1.0000000000d+00 9 5.2909523402d+02 1.0000000000d+00 1.0000000000d+00 10 2.3941050481d+02 1.0000000000d+00 1.0000000000d+00 11 1.1276948600d+02 1.0000000000d+00 1.0000000000d+00 12 5.2402571593d+01 1.0000000000d+00 1.0000000000d+00 13 2.5533251503d+01 1.0000000000d+00 1.0000000000d+00 14 1.1889713959d+01 1.0000000000d+00 1.0000000000d+00 15 5.6907669337d+00 1.0000000000d+00 1.0000000000d+00 16 2.6037717345d+00 1.0000000000d+00 1.0000000000d+00 17 1.0174443842d+00 1.0000000000d+00 1.0000000000d+00 18 3.8284195972d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 3.1080059767d+05 1.0000000000d+00 1.0000000000d+00 2 6.5264757146d+04 1.0000000000d+00 1.0000000000d+00 3 1.9418067350d+04 1.0000000000d+00 1.0000000000d+00 4 6.9428733129d+03 1.0000000000d+00 1.0000000000d+00 5 2.7969910006d+03 1.0000000000d+00 1.0000000000d+00 6 1.2267948583d+03 1.0000000000d+00 1.0000000000d+00 7 5.7345915239d+02 1.0000000000d+00 1.0000000000d+00 8 2.8108283953d+02 1.0000000000d+00 1.0000000000d+00 9 1.4291964369d+02 1.0000000000d+00 1.0000000000d+00 10 7.4282307897d+01 1.0000000000d+00 1.0000000000d+00 11 3.8652539441d+01 1.0000000000d+00 1.0000000000d+00 12 2.0583149777d+01 1.0000000000d+00 1.0000000000d+00 13 1.0722184455d+01 1.0000000000d+00 1.0000000000d+00 14 5.4930778363d+00 1.0000000000d+00 1.0000000000d+00 15 2.7561272591d+00 1.0000000000d+00 1.0000000000d+00 16 1.2034735025d+00 1.0000000000d+00 1.0000000000d+00 17 5.3510503511d-01 1.0000000000d+00 1.0000000000d+00 18 2.1456630680d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.2372012838d+04 1.0000000000d+00 1.0000000000d+00 2 3.0823030406d+03 1.0000000000d+00 1.0000000000d+00 3 1.0634471697d+03 1.0000000000d+00 1.0000000000d+00 4 4.3570355943d+02 1.0000000000d+00 1.0000000000d+00 5 1.9780777411d+02 1.0000000000d+00 1.0000000000d+00 6 9.6141764483d+01 1.0000000000d+00 1.0000000000d+00 7 4.8573682144d+01 1.0000000000d+00 1.0000000000d+00 8 2.5193775306d+01 1.0000000000d+00 1.0000000000d+00 9 1.3017848067d+01 1.0000000000d+00 1.0000000000d+00 10 6.5762434106d+00 1.0000000000d+00 1.0000000000d+00 11 3.2287867420d+00 1.0000000000d+00 1.0000000000d+00 12 1.4864190687d+00 1.0000000000d+00 1.0000000000d+00 13 6.0054950808d-01 1.0000000000d+00 1.0000000000d+00 14 2.2550619694d-01 1.0000000000d+00 1.0000000000d+00 15 7.6691154377d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 6.6680760279d+03 1.0000000000d+00 1.0000000000d+00 2 1.9565546689d+03 1.0000000000d+00 1.0000000000d+00 3 7.4919285945d+02 1.0000000000d+00 1.0000000000d+00 4 3.2872176882d+02 1.0000000000d+00 1.0000000000d+00 5 1.5635844313d+02 1.0000000000d+00 1.0000000000d+00 6 7.8383904379d+01 1.0000000000d+00 1.0000000000d+00 7 4.0480779991d+01 1.0000000000d+00 1.0000000000d+00 8 2.1305847213d+01 1.0000000000d+00 1.0000000000d+00 9 1.1101828239d+01 1.0000000000d+00 1.0000000000d+00 10 5.6307566105d+00 1.0000000000d+00 1.0000000000d+00 11 2.7612576008d+00 1.0000000000d+00 1.0000000000d+00 12 1.2450076227d+00 1.0000000000d+00 1.0000000000d+00 13 5.1040606807d-01 1.0000000000d+00 1.0000000000d+00 14 1.9492908621d-01 1.0000000000d+00 1.0000000000d+00 15 6.7886843416d-02 1.0000000000d+00 1.0000000000d+00 F- 1 4.9174584699d+02 1.0000000000d+00 1.0000000000d+00 2 1.6562651739d+02 1.0000000000d+00 1.0000000000d+00 3 6.9986434980d+01 1.0000000000d+00 1.0000000000d+00 4 3.2520450685d+01 1.0000000000d+00 1.0000000000d+00 5 1.6026034093d+01 1.0000000000d+00 1.0000000000d+00 6 8.0336389963d+00 1.0000000000d+00 1.0000000000d+00 7 3.9867474052d+00 1.0000000000d+00 1.0000000000d+00 8 1.9203952624d+00 1.0000000000d+00 1.0000000000d+00 9 8.7564211460d-01 1.0000000000d+00 1.0000000000d+00 10 3.5683609205d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 4.5595933227d+02 1.0000000000d+00 1.0000000000d+00 2 1.5797567390d+02 1.0000000000d+00 1.0000000000d+00 3 6.7779238286d+01 1.0000000000d+00 1.0000000000d+00 4 3.1784955389d+01 1.0000000000d+00 1.0000000000d+00 5 1.5729972782d+01 1.0000000000d+00 1.0000000000d+00 6 7.8921589626d+00 1.0000000000d+00 1.0000000000d+00 7 3.9128947574d+00 1.0000000000d+00 1.0000000000d+00 8 1.8799070320d+00 1.0000000000d+00 1.0000000000d+00 9 8.5188582475d-01 1.0000000000d+00 1.0000000000d+00 10 3.4411576888d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.4164318d+03 -4.1811673d+02 -9.7438465d+01 -2.0750575d+01 -2.9515704d+00 -2.3924828d-01 ------------ ------------ ------------ ------------ 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-7.9177531d+01 -1.4935378d+01 -1.5186411d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.6592036d-05 -2.3954590d-05 -1.1558270d-05 4.0467975d-06 2 3.1019059d-04 -1.5991821d-04 -7.7302079d-05 2.7145852d-05 3 1.5743665d-03 -8.1514586d-04 -3.9386965d-04 1.3788020d-04 4 6.6552032d-03 -3.4653987d-03 -1.6791981d-03 5.9013133d-04 5 2.3898199d-02 -1.2602850d-02 -6.1148654d-03 2.1418598d-03 6 7.2192434d-02 -3.8969486d-02 -1.9046567d-02 6.7076123d-03 7 1.7521324d-01 -9.8522555d-02 -4.8517074d-02 1.7033463d-02 8 3.1362655d-01 -1.8623647d-01 -9.3331111d-02 3.3092387d-02 9 3.5189147d-01 -2.0657665d-01 -1.0208301d-01 3.5622171d-02 10 1.9393317d-01 3.3085954d-02 4.2534501d-02 -1.6284748d-02 11 3.4913230d-02 4.5937166d-01 3.5279492d-01 -1.3754202d-01 12 7.2909014d-04 4.7835704d-01 3.6975101d-01 -1.3705453d-01 13 5.1380193d-05 1.3921550d-01 -2.5112750d-01 1.3129471d-01 14 -1.1212893d-04 7.1037124d-03 -6.4986777d-01 3.6888444d-01 15 1.3171469d-06 1.4113783d-03 -3.1820318d-01 1.3350594d-01 16 -2.5750674d-06 -3.2183181d-04 -2.9199097d-02 -4.6846470d-01 17 1.5476196d-06 1.2732867d-04 8.6518897d-04 -5.7958510d-01 18 -2.5121365d-07 -3.4122210d-05 -2.3251982d-04 -1.5454059d-01 *** Small Component *** 19 7.6986753d-05 -3.9425218d-05 -1.8995568d-05 6.6409662d-06 20 3.7028437d-04 -1.8967181d-04 -9.1580181d-05 3.2176457d-05 21 1.3029090d-03 -6.6945807d-04 -3.2284501d-04 1.1292099d-04 22 3.7837787d-03 -1.9537718d-03 -9.4503252d-04 3.3208969d-04 23 9.3530945d-03 -4.8912064d-03 -2.3685384d-03 8.2917047d-04 24 1.9630677d-02 -1.0511767d-02 -5.1286911d-03 1.8057048d-03 25 3.3482642d-02 -1.8691872d-02 -9.1900862d-03 3.2252705d-03 26 4.2615656d-02 -2.5151591d-02 -1.2588967d-02 4.4627308d-03 27 3.4395309d-02 -2.0110478d-02 -9.9349275d-03 3.4667653d-03 28 1.3721766d-02 2.2397256d-03 2.9235888d-03 -1.1193671d-03 29 1.7854895d-03 2.3266087d-02 1.7844338d-02 -6.9553398d-03 30 2.6885123d-05 1.7727433d-02 1.3691616d-02 -5.0752828d-03 31 1.5424952d-06 3.7249414d-03 -6.7003516d-03 3.5022456d-03 32 -2.2338343d-06 1.3644218d-04 -1.2427486d-02 7.0523792d-03 33 5.6942859d-08 1.8953748d-05 -4.3114031d-03 1.8088581d-03 34 -3.9097215d-08 -2.8067946d-06 -2.6138790d-04 -4.1927139d-03 35 1.6096295d-08 7.2732663d-07 5.1495144d-06 -3.4591254d-03 36 -2.9025641d-09 -1.1943869d-07 -8.7430974d-07 -5.8405958d-04 3D- 4D- 5D- -6.4656292d+01 -9.0002511d+00 -2.4671185d-01 ------------ ------------ ------------ *** Large Component *** 1 2.1735930d-04 -1.0697466d-04 2.2781804d-05 2 1.4559065d-03 -7.1627258d-04 1.5283232d-04 3 7.9876446d-03 -3.9667025d-03 8.4563922d-04 4 3.4199051d-02 -1.7075584d-02 3.6514771d-03 5 1.0958974d-01 -5.5898756d-02 1.1963293d-02 6 2.5062315d-01 -1.2858053d-01 2.7616094d-02 7 3.7633369d-01 -1.8632337d-01 3.9638886d-02 8 3.1476841d-01 -8.0783826d-02 1.4074196d-02 9 1.1250231d-01 2.5572462d-01 -6.8546726d-02 10 1.1764880d-02 4.8336014d-01 -1.2082076d-01 11 9.7544772d-04 3.3831131d-01 -6.5616693d-02 12 2.4849513d-05 8.1061052d-02 1.5707572d-01 13 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2.1198382d-05 2 1.9175629d-03 -9.4237879d-04 1.9606470d-04 3 1.1128239d-02 -5.5247222d-03 1.1511909d-03 4 4.5584498d-02 -2.2800339d-02 4.7558992d-03 5 1.3556960d-01 -6.9366073d-02 1.4517661d-02 6 2.8144032d-01 -1.4383878d-01 3.0094956d-02 7 3.7904327d-01 -1.8214046d-01 3.7740778d-02 8 2.7199206d-01 -2.6037354d-02 6.0246512d-04 9 8.1019501d-02 3.1224082d-01 -7.9016224d-02 10 6.8452282d-03 4.7907766d-01 -1.1767607d-01 11 7.5188354d-04 2.9240507d-01 -3.8649453d-02 12 2.2272553d-05 5.7583884d-02 1.8622238d-01 13 4.4769107d-05 9.7640038d-04 4.1169168d-01 14 -1.4208840d-05 6.0448444d-04 4.4184096d-01 15 3.6015373d-06 -1.2215063d-04 2.2594220d-01 *** Small Component *** 16 1.3384050d-04 -6.5783622d-05 1.3687823d-05 17 7.4661644d-04 -3.6621235d-04 7.6169999d-05 18 2.8077076d-03 -1.3917221d-03 2.8992971d-04 19 7.7977040d-03 -3.8943320d-03 8.1213776d-04 20 1.6195117d-02 -8.2759328d-03 1.7317703d-03 21 2.3956195d-02 -1.2230880d-02 2.5586746d-03 22 2.3258810d-02 -1.1170175d-02 2.3144566d-03 23 1.2129589d-02 -1.1706984d-03 2.9614109d-05 24 2.6089182d-03 1.0036025d-02 -2.5394091d-03 25 1.5723696d-04 1.0973391d-02 -2.6950573d-03 26 1.1957527d-05 4.6912614d-03 -6.2015993d-04 27 2.8599980d-07 6.2033490d-04 2.0057052d-03 28 2.9023800d-07 6.7467402d-06 2.8392693d-03 29 -5.3367768d-08 2.5719006d-06 1.8831646d-03 30 6.8453363d-09 -3.0580684d-07 5.6829703d-04 4F- -1.1812844d+00 ------------ *** Large Component *** 1 -8.6503090d-04 2 -7.5895174d-03 3 -3.6203496d-02 4 -1.0925140d-01 5 -2.2415799d-01 6 -3.1113562d-01 7 -3.1721688d-01 8 -2.4054198d-01 9 -1.2703954d-01 10 -3.3861117d-02 *** Small Component *** 11 -1.8814361d-04 12 -1.0315829d-03 13 -3.2666191d-03 14 -6.7771289d-03 15 -9.7933807d-03 16 -9.6398616d-03 17 -6.9278870d-03 18 -3.6472395d-03 19 -1.3008074d-03 20 -2.2129837d-04 4F+ -1.1095435d+00 ------------ *** Large Component *** 1 -8.5570223d-04 2 -7.6114164d-03 3 -3.5990742d-02 4 -1.0842301d-01 5 -2.2180991d-01 6 -3.0924692d-01 7 -3.1770548d-01 8 -2.4306708d-01 9 -1.3051689d-01 10 -3.5611189d-02 *** Small Component *** 11 -1.9267490d-04 12 -1.0319061d-03 13 -3.2225819d-03 14 -6.6724255d-03 15 -9.6194021d-03 16 -9.5056384d-03 17 -6.8781704d-03 18 -3.6478418d-03 19 -1.3186136d-03 20 -2.2866643d-04 * Radial Moments Sym Orb S+ 1 1.66607d+04 8.37761d+01 1.89866d-02 4.95034d-04 1.64313d-05 6.63287d-07 2 2.23371d+03 2.03236d+01 7.97161d-02 7.57436d-03 8.20704d-04 1.00184d-04 3 4.99366d+02 7.47078d+00 2.07650d-01 4.94415d-02 1.29563d-02 3.70292d-03 4 1.20310d+02 3.10424d+00 4.68677d-01 2.48044d-01 1.43172d-01 8.94313d-02 5 1.92722d+01 1.15263d+00 1.15344d+00 1.49680d+00 2.13736d+00 3.34644d+00 6 1.47992d+00 3.39304d-01 3.69386d+00 1.56232d+01 7.45100d+01 3.97632d+02 P- 1 7.02830d+02 2.02477d+01 6.62023d-02 5.44608d-03 5.34833d-04 6.11047d-05 2 1.59452d+02 7.37213d+00 1.97891d-01 4.56328d-02 1.17057d-02 3.30704d-03 3 3.76449d+01 2.99061d+00 4.76010d-01 2.57994d-01 1.53525d-01 9.95598d-02 4 5.32244d+00 1.02733d+00 1.28128d+00 1.86318d+00 3.01075d+00 5.37498d+00 P+ 1 4.04690d+02 1.72185d+01 7.38871d-02 6.64727d-03 7.06625d-04 8.68403d-05 2 9.33767d+01 6.59646d+00 2.12074d-01 5.22103d-02 1.42757d-02 4.29201d-03 3 2.23204d+01 2.73500d+00 5.07041d-01 2.92535d-01 1.85364d-01 1.28064d-01 4 3.10362d+00 9.35763d-01 1.38807d+00 2.19227d+00 3.86794d+00 7.60116d+00 D- 1 5.23990d+01 6.46837d+00 1.86374d-01 4.08243d-02 1.03184d-02 2.96787d-03 2 1.14454d+01 2.50929d+00 5.29747d-01 3.25761d-01 2.24897d-01 1.73178d-01 3 7.31693d-01 5.66298d-01 2.33205d+00 6.63993d+00 2.26601d+01 9.09270d+01 D+ 1 4.87920d+01 6.28265d+00 1.90764d-01 4.26400d-02 1.09785d-02 3.21323d-03 2 1.06231d+01 2.44395d+00 5.41113d-01 3.39725d-01 2.39501d-01 1.88387d-01 3 6.61140d-01 5.45395d-01 2.41635d+00 7.13558d+00 2.52944d+01 1.05638d+02 F- 1 4.90310d+00 1.95149d+00 6.54887d-01 5.44556d-01 5.69625d-01 7.39097d-01 F+ 1 4.75401d+00 1.92131d+00 6.66355d-01 5.65297d-01 6.05118d-01 8.05797d-01 ========================================================================================= Tantalum [Xe]6s(2)5d(3)4f(14) Nuclear Charge = 73.0000000000 Atomic Mass = 181.0000000000 Nuclear Radius = 1.292748d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.03333333 0.0 0.0 0.0 3.0 0.0 0.0 0.0 2 0.30000000 0.0 0.0 0.0 2.0 1.0 0.0 0.0 3 0.50000000 0.0 0.0 0.0 1.0 2.0 0.0 0.0 4 0.16666667 0.0 0.0 0.0 0.0 3.0 0.0 0.0 * Energies Total Energy = -1.561660664108150d+04 Mass Energy = -1.561282628190677d+04 Kinetic Energy = 3.313227342679467d+04 Potential Energy = -3.313605378596941d+04 Correction to Virial = 3.777453821872135d+00 Virials -/ = 1.000114098997254d+00 -(CORR )/ = -1.140113077425360d-04 -[+(CORR )]/ = 1.000000087689511d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.3200958602d+07 1.0000000000d+00 1.0000000000d+00 2 9.9717970167d+06 1.0000000000d+00 1.0000000000d+00 3 3.0937333244d+06 1.0000000000d+00 1.0000000000d+00 4 1.0603045495d+06 1.0000000000d+00 1.0000000000d+00 5 3.9323348757d+05 1.0000000000d+00 1.0000000000d+00 6 1.5353409974d+05 1.0000000000d+00 1.0000000000d+00 7 6.2780779879d+04 1.0000000000d+00 1.0000000000d+00 8 2.6704668497d+04 1.0000000000d+00 1.0000000000d+00 9 1.1786926021d+04 1.0000000000d+00 1.0000000000d+00 10 5.3770862243d+03 1.0000000000d+00 1.0000000000d+00 11 2.5267281644d+03 1.0000000000d+00 1.0000000000d+00 12 1.2189396312d+03 1.0000000000d+00 1.0000000000d+00 13 5.9991731882d+02 1.0000000000d+00 1.0000000000d+00 14 2.9244491766d+02 1.0000000000d+00 1.0000000000d+00 15 1.5061979207d+02 1.0000000000d+00 1.0000000000d+00 16 7.8251657147d+01 1.0000000000d+00 1.0000000000d+00 17 3.8475803972d+01 1.0000000000d+00 1.0000000000d+00 18 2.1053455510d+01 1.0000000000d+00 1.0000000000d+00 19 1.0913053218d+01 1.0000000000d+00 1.0000000000d+00 20 5.7012179294d+00 1.0000000000d+00 1.0000000000d+00 21 2.9339752596d+00 1.0000000000d+00 1.0000000000d+00 22 1.1276745156d+00 1.0000000000d+00 1.0000000000d+00 23 5.0203592307d-01 1.0000000000d+00 1.0000000000d+00 24 1.0335971335d-01 1.0000000000d+00 1.0000000000d+00 25 3.9148076837d-02 1.0000000000d+00 1.0000000000d+00 P- 1 1.0276312805d+07 1.0000000000d+00 1.0000000000d+00 2 1.6749274707d+06 1.0000000000d+00 1.0000000000d+00 3 3.6333990455d+05 1.0000000000d+00 1.0000000000d+00 4 9.3740085917d+04 1.0000000000d+00 1.0000000000d+00 5 2.7573474704d+04 1.0000000000d+00 1.0000000000d+00 6 9.0660301929d+03 1.0000000000d+00 1.0000000000d+00 7 3.2959365195d+03 1.0000000000d+00 1.0000000000d+00 8 1.3089649874d+03 1.0000000000d+00 1.0000000000d+00 9 5.5920791159d+02 1.0000000000d+00 1.0000000000d+00 10 2.5253463529d+02 1.0000000000d+00 1.0000000000d+00 11 1.1878439521d+02 1.0000000000d+00 1.0000000000d+00 12 5.5208302660d+01 1.0000000000d+00 1.0000000000d+00 13 2.6918965433d+01 1.0000000000d+00 1.0000000000d+00 14 1.2603147041d+01 1.0000000000d+00 1.0000000000d+00 15 6.0467474177d+00 1.0000000000d+00 1.0000000000d+00 16 2.7879599915d+00 1.0000000000d+00 1.0000000000d+00 17 1.0965537330d+00 1.0000000000d+00 1.0000000000d+00 18 4.1468598812d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 3.2602932669d+05 1.0000000000d+00 1.0000000000d+00 2 6.8582132769d+04 1.0000000000d+00 1.0000000000d+00 3 2.0423937861d+04 1.0000000000d+00 1.0000000000d+00 4 7.3084229304d+03 1.0000000000d+00 1.0000000000d+00 5 2.9438984976d+03 1.0000000000d+00 1.0000000000d+00 6 1.2902856837d+03 1.0000000000d+00 1.0000000000d+00 7 6.0278196442d+02 1.0000000000d+00 1.0000000000d+00 8 2.9534047923d+02 1.0000000000d+00 1.0000000000d+00 9 1.5013101693d+02 1.0000000000d+00 1.0000000000d+00 10 7.8033920106d+01 1.0000000000d+00 1.0000000000d+00 11 4.0585905837d+01 1.0000000000d+00 1.0000000000d+00 12 2.1621022766d+01 1.0000000000d+00 1.0000000000d+00 13 1.1281769867d+01 1.0000000000d+00 1.0000000000d+00 14 5.7902387382d+00 1.0000000000d+00 1.0000000000d+00 15 2.9168073764d+00 1.0000000000d+00 1.0000000000d+00 16 1.2859706916d+00 1.0000000000d+00 1.0000000000d+00 17 5.7609501773d-01 1.0000000000d+00 1.0000000000d+00 18 2.3125233596d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.3096695000d+04 1.0000000000d+00 1.0000000000d+00 2 3.2509372568d+03 1.0000000000d+00 1.0000000000d+00 3 1.1184930620d+03 1.0000000000d+00 1.0000000000d+00 4 4.5727442824d+02 1.0000000000d+00 1.0000000000d+00 5 2.0721114475d+02 1.0000000000d+00 1.0000000000d+00 6 1.0054003474d+02 1.0000000000d+00 1.0000000000d+00 7 5.0715861431d+01 1.0000000000d+00 1.0000000000d+00 8 2.6267327305d+01 1.0000000000d+00 1.0000000000d+00 9 1.3556553349d+01 1.0000000000d+00 1.0000000000d+00 10 6.8381856407d+00 1.0000000000d+00 1.0000000000d+00 11 3.3508393581d+00 1.0000000000d+00 1.0000000000d+00 12 1.5301704948d+00 1.0000000000d+00 1.0000000000d+00 13 6.4282254460d-01 1.0000000000d+00 1.0000000000d+00 14 2.5072879949d-01 1.0000000000d+00 1.0000000000d+00 15 8.8231720692d-02 1.0000000000d+00 1.0000000000d+00 D+ 1 6.6855027493d+03 1.0000000000d+00 1.0000000000d+00 2 1.9608267917d+03 1.0000000000d+00 1.0000000000d+00 3 7.5031230777d+02 1.0000000000d+00 1.0000000000d+00 4 3.2890947025d+02 1.0000000000d+00 1.0000000000d+00 5 1.5638163339d+02 1.0000000000d+00 1.0000000000d+00 6 7.8385951122d+01 1.0000000000d+00 1.0000000000d+00 7 4.0516671883d+01 1.0000000000d+00 1.0000000000d+00 8 2.1338294770d+01 1.0000000000d+00 1.0000000000d+00 9 1.1129039248d+01 1.0000000000d+00 1.0000000000d+00 10 5.6563433718d+00 1.0000000000d+00 1.0000000000d+00 11 2.7813388538d+00 1.0000000000d+00 1.0000000000d+00 12 1.2468663696d+00 1.0000000000d+00 1.0000000000d+00 13 5.2998219606d-01 1.0000000000d+00 1.0000000000d+00 14 2.1065736279d-01 1.0000000000d+00 1.0000000000d+00 15 7.6246410301d-02 1.0000000000d+00 1.0000000000d+00 F- 1 5.4385014420d+02 1.0000000000d+00 1.0000000000d+00 2 1.8270837812d+02 1.0000000000d+00 1.0000000000d+00 3 7.7174045763d+01 1.0000000000d+00 1.0000000000d+00 4 3.5962674486d+01 1.0000000000d+00 1.0000000000d+00 5 1.7766426466d+01 1.0000000000d+00 1.0000000000d+00 6 8.9611414774d+00 1.0000000000d+00 1.0000000000d+00 7 4.4879541988d+00 1.0000000000d+00 1.0000000000d+00 8 2.1908526031d+00 1.0000000000d+00 1.0000000000d+00 9 1.0147915237d+00 1.0000000000d+00 1.0000000000d+00 10 4.2037263983d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 4.8291185103d+02 1.0000000000d+00 1.0000000000d+00 2 1.6740040533d+02 1.0000000000d+00 1.0000000000d+00 3 7.1880677119d+01 1.0000000000d+00 1.0000000000d+00 4 3.3796508480d+01 1.0000000000d+00 1.0000000000d+00 5 1.6796496599d+01 1.0000000000d+00 1.0000000000d+00 6 8.4880705356d+00 1.0000000000d+00 1.0000000000d+00 7 4.2548039560d+00 1.0000000000d+00 1.0000000000d+00 8 2.0761616201d+00 1.0000000000d+00 1.0000000000d+00 9 9.5982682996d-01 1.0000000000d+00 1.0000000000d+00 10 3.9629232017d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.4930907d+03 -4.3327478d+02 -1.0147643d+02 -2.1849194d+01 -3.2032480d+00 -2.5359012d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 2.0946335d-04 -7.9187293d-05 3.7523839d-05 1.8379763d-05 -7.3869941d-06 -2.0490380d-06 2 4.8796501d-04 -1.8530188d-04 8.7878110d-05 4.3051066d-05 -1.7298852d-05 -4.7987103d-06 3 1.0633625d-03 -4.0579142d-04 1.9256321d-04 9.4354018d-05 -3.7931213d-05 -1.0521290d-05 4 2.1939306d-03 -8.4384009d-04 4.0102390d-04 1.9655229d-04 -7.8970350d-05 -2.1907725d-05 5 4.5609757d-03 -1.7706772d-03 8.4242926d-04 4.1304733d-04 -1.6612146d-04 -4.6076693d-05 6 9.4844515d-03 -3.7280538d-03 1.7779933d-03 8.7213330d-04 -3.5033330d-04 -9.7198577d-05 7 1.9852180d-02 -7.9189920d-03 3.7829907d-03 1.8567107d-03 -7.4728606d-04 -2.0725865d-04 8 4.1240861d-02 -1.6795070d-02 8.0573972d-03 3.9575355d-03 -1.5891991d-03 -4.4099366d-04 9 8.3096241d-02 -3.4904355d-02 1.6811532d-02 8.2681023d-03 -3.3320363d-03 -9.2404128d-04 10 1.5563624d-01 -6.9129112d-02 3.3671961d-02 1.6596625d-02 -6.6623928d-03 -1.8494149d-03 11 2.5082988d-01 -1.2309992d-01 6.0897855d-02 3.0150568d-02 -1.2190683d-02 -3.3802522d-03 12 3.0189912d-01 -1.7556229d-01 9.0020868d-02 4.4904237d-02 -1.8009928d-02 -5.0050075d-03 13 2.1230584d-01 -1.2974013d-01 6.7066109d-02 3.3662072d-02 -1.3869493d-02 -3.8356056d-03 14 5.4224652d-02 1.6632679d-01 -1.2298853d-01 -6.7161903d-02 2.8335353d-02 7.8515920d-03 15 -3.9228968d-04 5.2360371d-01 -4.8388039d-01 -2.7844309d-01 1.1451649d-01 3.2016154d-02 16 1.4281674d-03 4.0587769d-01 -4.6304562d-01 -2.9155741d-01 1.2794403d-01 3.5642876d-02 17 -9.5299732d-04 7.4131942d-02 4.1193306d-01 3.7469100d-01 -1.8242878d-01 -5.1318021d-02 18 6.2400425d-04 -5.0273539d-03 7.7986725d-01 9.8748421d-01 -4.7838537d-01 -1.3763209d-01 19 -3.7572063d-04 2.6215554d-03 2.1352636d-01 -7.5909104d-03 9.4151473d-03 4.7989814d-03 20 2.1212113d-04 -1.3770584d-03 4.2177625d-03 -9.5664352d-01 7.8444078d-01 2.3850580d-01 21 -8.6465722d-05 4.6890193d-04 2.5544646d-03 -4.3333576d-01 4.5234542d-01 1.5579694d-01 22 2.7486359d-05 -1.3987086d-04 -5.5184669d-04 -2.0444941d-02 -8.2253771d-01 -3.5752204d-01 23 -1.0297254d-05 5.4985711d-05 1.3446036d-04 1.7365388d-03 -5.9201869d-01 -3.9692462d-01 24 2.3858774d-06 -1.2279318d-05 -3.7949761d-05 -4.2164318d-04 -2.0062862d-02 6.5105145d-01 25 -9.7297138d-07 5.0118229d-06 1.5224746d-05 1.6297985d-04 4.8898295d-03 5.5534679d-01 *** Small Component *** 26 2.9188858d-04 -1.1001367d-04 5.2099785d-05 2.5516568d-05 -1.0258511d-05 -2.8453478d-06 27 9.1393174d-04 -3.4458155d-04 1.6325065d-04 7.9953454d-05 -3.2113367d-05 -8.9088459d-06 28 1.8135687d-03 -6.8413140d-04 3.2399500d-04 1.5868743d-04 -6.3819168d-05 -1.7700010d-05 29 3.5565347d-03 -1.3431829d-03 6.3661877d-04 3.1180727d-04 -1.2519017d-04 -3.4732945d-05 30 6.4837184d-03 -2.4526514d-03 1.1619256d-03 5.6915976d-04 -2.2898758d-04 -6.3504385d-05 31 1.1526597d-02 -4.3765281d-03 2.0764659d-03 1.0172346d-03 -4.0828250d-04 -1.1328409d-04 32 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2.0237329d-05 -1.5039005d-04 2.2658078d-02 2.8636884d-02 -1.3870182d-02 -3.9903470d-03 44 -8.9143577d-06 5.7050666d-05 4.4635752d-03 -1.4685132d-04 1.8749994d-04 9.7444176d-05 45 3.7118920d-06 -2.1943184d-05 6.6169630d-05 -1.4436917d-02 1.1833525d-02 3.5977180d-03 46 -1.1237935d-06 5.5315190d-06 2.6709783d-05 -4.6936631d-03 4.8979225d-03 1.6869332d-03 47 2.3735736d-07 -1.0793141d-06 -3.3894567d-06 -1.3709466d-04 -5.5200232d-03 -2.3991473d-03 48 -6.4418419d-08 2.9803703d-07 4.8212391d-07 7.7130501d-06 -2.6511106d-03 -1.7773738d-03 49 8.7561576d-09 -3.6848877d-08 -4.8530999d-08 -8.4114193d-07 -4.0764892d-05 1.3227726d-03 50 -2.8551615d-09 1.1397675d-08 6.5554068d-09 1.9693674d-07 6.1144219d-06 6.9441320d-04 2P- 3P- 4P- 5P- -4.1314123d+02 -9.2564913d+01 -1.8134382d+01 -2.0178089d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.2895289d-04 -6.4558421d-05 -3.1255515d-05 -1.1548736d-05 2 3.8817048d-04 -1.9439369d-04 -9.4120388d-05 -3.4772767d-05 3 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-3.1945053d-05 -7.9725610d-06 -5.1986124d-05 6.2448128d-03 36 -3.2233029d-05 2.2983417d-06 2.5794469d-06 2.0822749d-03 2P+ 3P+ 4P+ 5P+ -3.6636494d+02 -8.2334503d+01 -1.5755534d+01 -1.6783123d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.6500813d-05 -2.3984371d-05 -1.1622740d-05 4.1654386d-06 2 3.0612723d-04 -1.5833145d-04 -7.6861071d-05 2.7627387d-05 3 1.5409871d-03 -8.0049123d-04 -3.8847695d-04 1.3920329d-04 4 6.4799527d-03 -3.3848897d-03 -1.6471726d-03 5.9253459d-04 5 2.3251180d-02 -1.2298769d-02 -5.9931668d-03 2.1488058d-03 6 7.0371999d-02 -3.8082151d-02 -1.8689778d-02 6.7372060d-03 7 1.7158311d-01 -9.6671863d-02 -4.7804496d-02 1.7180034d-02 8 3.0992802d-01 -1.8428417d-01 -9.2707117d-02 3.3645391d-02 9 3.5333622d-01 -2.0890325d-01 -1.0388733d-01 3.7138025d-02 10 1.9973701d-01 2.3160937d-02 3.6752522d-02 -1.4550553d-02 11 3.7433057d-02 4.5181059d-01 3.4835402d-01 -1.3915435d-01 12 7.4024266d-04 4.8481202d-01 3.7893779d-01 -1.4443177d-01 13 1.1633652d-04 1.4562010d-01 -2.3654507d-01 1.2822629d-01 14 -1.4605951d-04 7.8413519d-03 -6.5205240d-01 3.8069558d-01 15 1.6340893d-05 1.4334369d-03 -3.2675192d-01 1.4518331d-01 16 -8.4772953d-06 -3.3914017d-04 -3.0662796d-02 -4.7886472d-01 17 4.2496871d-06 1.2765849d-04 8.8708846d-04 -5.8012279d-01 18 -8.5111824d-07 -3.5504702d-05 -2.4528927d-04 -1.5020660d-01 *** Small Component *** 19 7.6825658d-05 -3.9469020d-05 -1.9099346d-05 6.8347444d-06 20 3.6844821d-04 -1.8932047d-04 -9.1796180d-05 3.3013083d-05 21 1.2934360d-03 -6.6668914d-04 -3.2290187d-04 1.1560420d-04 22 3.7532896d-03 -1.9437982d-03 -9.4415700d-04 3.3960813d-04 23 9.2960317d-03 -4.8749721d-03 -2.3707584d-03 8.4952629d-04 24 1.9577426d-02 -1.0506953d-02 -5.1471828d-03 1.8549324d-03 25 3.3575236d-02 -1.8776075d-02 -9.2694762d-03 3.3299709d-03 26 4.3144646d-02 -2.5491893d-02 -1.2807544d-02 4.6470953d-03 27 3.5392921d-02 -2.0836621d-02 -1.0358257d-02 3.7027863d-03 28 1.4486747d-02 1.5781740d-03 2.5782230d-03 -1.0210525d-03 29 1.9620423d-03 2.3444605d-02 1.8051129d-02 -7.2090823d-03 30 2.8021642d-05 1.8414247d-02 1.4380556d-02 -5.4813234d-03 31 3.3583154d-06 3.9969389d-03 -6.4727485d-03 3.5079146d-03 32 -2.9549482d-06 1.5461269d-04 -1.2802010d-02 7.4723010d-03 33 2.6501310d-07 1.9799943d-05 -4.5545301d-03 2.0236150d-03 34 -9.3521198d-08 -3.0585956d-06 -2.8374823d-04 -4.4302388d-03 35 3.2650544d-08 7.5566196d-07 5.4779328d-06 -3.5925111d-03 36 -5.1012084d-09 -1.2923378d-07 -9.5757569d-07 -5.8934143d-04 3D- 4D- 5D- -6.7499386d+01 -9.6458884d+00 -2.9787598d-01 ------------ ------------ ------------ *** Large Component *** 1 2.1576001d-04 -1.0696425d-04 2.4999153d-05 2 1.4317614d-03 -7.0960369d-04 1.6578198d-04 3 7.8174972d-03 -3.9105983d-03 9.1526710d-04 4 3.3528733d-02 -1.6863592d-02 3.9485793d-03 5 1.0802553d-01 -5.5496970d-02 1.3042795d-02 6 2.4899165d-01 -1.2872794d-01 3.0261331d-02 7 3.7675762d-01 -1.8810251d-01 4.4036918d-02 8 3.1689068d-01 -8.2783692d-02 1.5404134d-02 9 1.1361914d-01 2.5735018d-01 -7.5408421d-02 10 1.1842271d-02 4.8773189d-01 -1.3608489d-01 11 9.5917838d-04 3.3694707d-01 -6.6041278d-02 12 4.2675059d-06 7.5880886d-02 1.8209175d-01 13 6.0234550d-05 1.8825311d-03 4.2630977d-01 14 -2.1758305d-05 7.2880438d-04 4.3950403d-01 15 5.2192924d-06 -1.2992405d-04 2.1041753d-01 *** Small Component *** 16 8.5844449d-05 -4.2696262d-05 9.9858686d-06 17 5.1806826d-04 -2.5670528d-04 5.9965629d-05 18 2.1129749d-03 -1.0575675d-03 2.4755012d-04 19 6.4083131d-03 -3.2231231d-03 7.5467792d-04 20 1.4502317d-02 -7.4516789d-03 1.7513339d-03 21 2.3719558d-02 -1.2268642d-02 2.8843024d-03 22 2.5705155d-02 -1.2845924d-02 3.0078512d-03 23 1.5604902d-02 -4.0903047d-03 7.6236168d-04 24 4.0045497d-03 9.1303491d-03 -2.6750382d-03 25 2.8221354d-04 1.2304110d-02 -3.4330711d-03 26 9.3575809d-06 5.9512505d-03 -1.1669668d-03 27 -3.1003105d-06 9.0472361d-04 2.1739168d-03 28 -7.2169624d-07 1.3960563d-05 3.2993063d-03 29 -4.8306926d-07 3.3343768d-06 2.1243793d-03 30 -1.2760834d-07 -4.4594428d-07 6.0333527d-04 3D+ 4D+ 5D+ -6.5293596d+01 -9.2001278d+00 -2.8032416d-01 ------------ ------------ ------------ *** Large Component *** 1 2.2144380d-04 -1.0976850d-04 2.5088653d-05 2 2.0466110d-03 -1.0140172d-03 2.3087555d-04 3 1.1847673d-02 -5.9270019d-03 1.3556684d-03 4 4.8264762d-02 -2.4351213d-02 5.5613678d-03 5 1.4206541d-01 -7.3294923d-02 1.6843257d-02 6 2.8975085d-01 -1.4916501d-01 3.4145392d-02 7 3.7968240d-01 -1.8175518d-01 4.1343981d-02 8 2.6097733d-01 -9.6852868d-03 -4.2226384d-03 9 7.3601470d-02 3.3013910d-01 -9.1000706d-02 10 5.8603345d-03 4.7751284d-01 -1.3077737d-01 11 6.8323530d-04 2.7523703d-01 -2.7031162d-02 12 7.1076471d-06 4.8864574d-02 2.2368224d-01 13 3.8222974d-05 1.4410450d-04 4.2830604d-01 14 -1.4914739d-05 7.4079266d-04 4.1103187d-01 15 3.1989017d-06 -1.3342561d-04 1.8550035d-01 *** Small Component *** 16 1.4307106d-04 -7.0819747d-05 1.6189000d-05 17 7.9704740d-04 -3.9412831d-04 8.9698385d-05 18 2.9904981d-03 -1.4935990d-03 3.4156367d-04 19 8.2580709d-03 -4.1599819d-03 9.4981907d-04 20 1.6973416d-02 -8.7455147d-03 2.0093781d-03 21 2.4665589d-02 -1.2684528d-02 2.9031754d-03 22 2.3310596d-02 -1.1152848d-02 2.5368882d-03 23 1.1648290d-02 -4.4353761d-04 -1.8489539d-04 24 2.3730234d-03 1.0624726d-02 -2.9282164d-03 25 1.3497483d-04 1.0962537d-02 -3.0019274d-03 26 1.0886438d-05 4.4319374d-03 -4.3543305d-04 27 1.2789502d-07 5.2679486d-04 2.4109750d-03 28 2.4646595d-07 1.0278133d-06 3.0099707d-03 29 -5.7261111d-08 3.2764714d-06 1.8211608d-03 30 5.8095671d-09 -3.5380784d-07 4.9447013d-04 4F- -1.5275424d+00 ------------ *** Large Component *** 1 7.7017476d-04 2 6.8529751d-03 3 3.3428063d-02 4 1.0305571d-01 5 2.1765475d-01 6 3.0962806d-01 7 3.2106055d-01 8 2.4396547d-01 9 1.2548284d-01 10 3.1174594d-02 *** Small Component *** 11 1.7432591d-04 12 9.7472387d-04 13 3.1622341d-03 14 6.7179322d-03 15 1.0008934d-02 16 1.0130171d-02 17 7.4389520d-03 18 3.9508521d-03 19 1.3831244d-03 20 2.2110184d-04 4F+ -1.4475401d+00 ------------ *** Large Component *** 1 -8.3556561d-04 2 -7.4722430d-03 3 -3.5639151d-02 4 -1.0788606d-01 5 -2.2173026d-01 6 -3.1011767d-01 7 -3.1837187d-01 8 -2.3991757d-01 9 -1.2282129d-01 10 -3.0459484d-02 *** Small Component *** 11 -1.9324633d-04 12 -1.0419066d-03 13 -3.2848991d-03 14 -6.8449032d-03 15 -9.9357624d-03 16 -9.8853910d-03 17 -7.1873503d-03 18 -3.7838626d-03 19 -1.3171436d-03 20 -2.0989262d-04 * Radial Moments Sym Orb S+ 1 1.74098d+04 8.53946d+01 1.86623d-02 4.78687d-04 1.56386d-05 6.21503d-07 2 2.35165d+03 2.07562d+01 7.82883d-02 7.30901d-03 7.78261d-04 9.33657d-05 3 5.27552d+02 7.63168d+00 2.03819d-01 4.76427d-02 1.22565d-02 3.43865d-03 4 1.27860d+02 3.17644d+00 4.59086d-01 2.37986d-01 1.34511d-01 8.22413d-02 5 2.11255d+01 1.19374d+00 1.11694d+00 1.40252d+00 1.93547d+00 2.92452d+00 6 1.69985d+00 3.56403d-01 3.53013d+00 1.42822d+01 6.51986d+01 3.33231d+02 P- 1 7.39551d+02 2.06786d+01 6.49516d-02 5.24615d-03 5.06019d-04 5.67933d-05 2 1.68509d+02 7.53269d+00 1.94100d-01 4.39123d-02 1.10511d-02 3.06278d-03 3 4.00488d+01 3.06293d+00 4.65700d-01 2.46913d-01 1.43673d-01 9.10522d-02 4 5.88333d+00 1.06931d+00 1.23435d+00 1.72733d+00 2.68185d+00 4.59365d+00 P+ 1 4.17586d+02 1.74888d+01 7.27514d-02 6.44460d-03 6.74551d-04 8.16206d-05 2 9.67814d+01 6.71426d+00 2.08468d-01 5.04550d-02 1.35616d-02 4.00756d-03 3 2.32997d+01 2.79311d+00 4.96914d-01 2.80917d-01 1.74333d-01 1.17886d-01 4 3.37555d+00 9.72891d-01 1.33783d+00 2.03394d+00 3.44826d+00 6.50050d+00 D- 1 5.43505d+01 6.58720d+00 1.83002d-01 3.93556d-02 9.76467d-03 2.75662d-03 2 1.20002d+01 2.56987d+00 5.17278d-01 3.10388d-01 2.08841d-01 1.56500d-01 3 8.90279d-01 6.22312d-01 2.11431d+00 5.41078d+00 1.65062d+01 5.91848d+01 D+ 1 5.04983d+01 6.39241d+00 1.87442d-01 4.11590d-02 1.04083d-02 2.99147d-03 2 1.11165d+01 2.50148d+00 5.28572d-01 3.23910d-01 2.22604d-01 1.70424d-01 3 8.01583d-01 5.98392d-01 2.19521d+00 5.84381d+00 1.85890d+01 6.96938d+01 F- 1 5.28493d+00 2.03372d+00 6.22010d-01 4.85149d-01 4.69642d-01 5.56868d-01 F+ 1 5.12871d+00 2.00368d+00 6.32008d-01 5.01770d-01 4.95503d-01 6.00740d-01 ======================================================================================== Tungsten [Xe]6s(2)5d(4)4f(14) Nuclear Charge = 74.0000000000 Atomic Mass = 184.0000000000 Nuclear Radius = 1.299087D-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.00476190 0.0 0.0 0.0 4.0 0.0 0.0 0.0 2 0.11428571 0.0 0.0 0.0 3.0 1.0 0.0 0.0 3 0.42857143 0.0 0.0 0.0 2.0 2.0 0.0 0.0 4 0.38095238 0.0 0.0 0.0 1.0 3.0 0.0 0.0 5 0.07142857 0.0 0.0 0.0 0.0 4.0 0.0 0.0 * Energies Total Energy = -1.615615858796498D+04 Mass Energy = -1.615196912177555D+04 Kinetic Energy = 3.434158826073055D+04 Potential Energy = -3.434577772691999D+04 Correction to Virial = 4.186438613502884D+00 Virials -/ = 1.000121993955481D+00 -(CORR )/ = -1.219057948548657D-04 -[+(CORR )]/ = 1.000000088160626D+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.2888327695D+07 1.0000000000D+00 1.0000000000D+00 2 9.9158251022D+06 1.0000000000D+00 1.0000000000D+00 3 3.0905255782D+06 1.0000000000D+00 1.0000000000D+00 4 1.0656049654D+06 1.0000000000D+00 1.0000000000D+00 5 3.9797346714D+05 1.0000000000D+00 1.0000000000D+00 6 1.5634201674D+05 1.0000000000D+00 1.0000000000D+00 7 6.4269749783D+04 1.0000000000D+00 1.0000000000D+00 8 2.7453680767D+04 1.0000000000D+00 1.0000000000D+00 9 1.2149886710D+04 1.0000000000D+00 1.0000000000D+00 10 5.5529851385D+03 1.0000000000D+00 1.0000000000D+00 11 2.6128365016D+03 1.0000000000D+00 1.0000000000D+00 12 1.2611929658D+03 1.0000000000D+00 1.0000000000D+00 13 6.2080170207D+02 1.0000000000D+00 1.0000000000D+00 14 3.0294822363D+02 1.0000000000D+00 1.0000000000D+00 15 1.5602238399D+02 1.0000000000D+00 1.0000000000D+00 16 8.1105406723D+01 1.0000000000D+00 1.0000000000D+00 17 3.9914934179D+01 1.0000000000D+00 1.0000000000D+00 18 2.1843317755D+01 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4.4849334147D-01 1.0000000000D+00 1.0000000000D+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.5712858D+03 -4.4880637D+02 -1.0563266D+02 -2.2988419D+01 -3.4582839D+00 -2.6626971D-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 2.2467942D-04 -8.5323824D-05 4.0509322D-05 1.9907348D-05 -8.1222962D-06 -2.2906032D-06 2 5.2044503D-04 -1.9854753D-04 9.4341842D-05 4.6369749D-05 -1.8915088D-05 -5.3347242D-06 3 1.1245592D-03 -4.3115824D-04 2.0500029D-04 1.0077939D-04 -4.1128879D-05 -1.1598532D-05 4 2.2967258D-03 -8.8762649D-04 4.2266470D-04 2.0784289D-04 -8.4773841D-05 -2.3911069D-05 5 4.7275347D-03 -1.8443919D-03 8.7925574D-04 4.3253221D-04 -1.7659840D-04 -4.9798625D-05 6 9.7395162D-03 -3.8478413D-03 1.8388457D-03 9.0497280D-04 -3.6904207D-04 -1.0410496D-04 7 2.0195468D-02 -8.0987022D-03 3.8768684D-03 1.9091382D-03 -7.8005770D-04 -2.1994428D-04 8 4.1631602D-02 -1.7046518D-02 8.1951948D-03 4.0386368D-03 -1.6463923D-03 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-2.1512524D-02 -1.0758994D-02 3.9308875D-03 28 1.5192697D-02 1.0039320D-03 2.2870508D-03 -9.3648759D-04 29 2.1271259D-03 2.3626177D-02 1.8268225D-02 -7.4597375D-03 30 2.9940123D-05 1.9039190D-02 1.5025127D-02 -5.8723139D-03 31 4.8945147D-06 4.2633801D-03 -6.2540580D-03 3.5071823D-03 32 -3.5797847D-06 1.7622416D-04 -1.3176109D-02 7.8972751D-03 33 4.4599924D-07 1.9938121D-05 -4.7933891D-03 2.2344841D-03 34 -1.4087412D-07 -3.1534520D-06 -3.0633439D-04 -4.6642613D-03 35 4.7684598D-08 7.3277365D-07 5.5042497D-06 -3.7248753D-03 36 -6.9828640D-09 -1.3173969D-07 -1.0312786D-06 -5.9864914D-04 3D- 4D- 5D- -7.0417050D+01 -1.0315663D+01 -3.4743636D-01 ------------ ------------ ------------ *** Large Component *** 1 2.1452706D-04 -1.0713819D-04 2.6868223D-05 2 1.4083339D-03 -7.0324594D-04 1.7610060D-04 3 7.6430483D-03 -3.8515008D-03 9.6748320D-04 4 3.2741538D-02 -1.6590037D-02 4.1637185D-03 5 1.0597416D-01 -5.4833558D-02 1.3833236D-02 6 2.4651156D-01 -1.2844627D-01 3.2362979D-02 7 3.7648952D-01 -1.8964234D-01 4.7711121D-02 8 3.1963605D-01 -8.6261249D-02 1.7126895D-02 9 1.1590692D-01 2.5563803D-01 -8.0578400D-02 10 1.2270801D-02 4.9028542D-01 -1.4851596D-01 11 9.4536445D-04 3.3747128D-01 -6.8144867D-02 12 -5.0590861D-06 7.3850939D-02 2.0119975D-01 13 5.7453142D-05 1.4190601D-03 4.3851702D-01 14 -2.3735525D-05 8.8237741D-04 4.2276118D-01 15 5.0482331D-06 -1.4087591D-04 1.8694487D-01 *** Small Component *** 16 8.5462243D-05 -4.2820422D-05 1.0754641D-05 17 5.1505060D-04 -2.5714209D-04 6.4362996D-05 18 2.1022369D-03 -1.0599705D-03 2.6632592D-04 19 6.3906286D-03 -3.2381457D-03 8.1264967D-04 20 1.4551490D-02 -7.5305948D-03 1.8998983D-03 21 2.4025140D-02 -1.2524383D-02 3.1557948D-03 22 2.6274146D-02 -1.3247544D-02 3.3334635D-03 23 1.6096568D-02 -4.3588806D-03 8.6689983D-04 24 4.1780301D-03 9.2763888D-03 -2.9235659D-03 25 2.9910319D-04 1.2653979D-02 -3.8331445D-03 26 8.9860270D-06 6.1037866D-03 -1.2331521D-03 27 -3.4058011D-06 9.0207103D-04 2.4610631D-03 28 -8.0121049D-07 1.0740871D-05 3.5211266D-03 29 -5.4408153D-07 4.2693788D-06 2.1472456D-03 30 -1.4930522D-07 -5.1485447D-07 5.6981461D-04 3D+ 4D+ 5D+ -6.8062166D+01 -9.8349227D+00 -3.2344566D-01 ------------ ------------ ------------ *** Large Component *** 1 2.2952058D-04 -1.1462013D-04 2.8100258D-05 2 2.1155269D-03 -1.0566489D-03 2.5787526D-04 3 1.2188621D-02 -6.1447101D-03 1.5074970D-03 4 4.9383271D-02 -2.5123624D-02 6.1512871D-03 5 1.4449081D-01 -7.5143596D-02 1.8525727D-02 6 2.9230008D-01 -1.5165738D-01 3.7211759D-02 7 3.7883701D-01 -1.8186932D-01 4.4348729D-02 8 2.5694407D-01 -4.2554322D-03 -6.4201253D-03 9 7.1669856D-02 3.3523224D-01 -9.9347334D-02 10 5.6867439D-03 4.7646682D-01 -1.4127565D-01 11 6.5560844D-04 2.6905375D-01 -2.2820258D-02 12 -1.9766556D-06 4.6275481D-02 2.4637572D-01 13 3.4441974D-05 8.0407131D-05 4.3732272D-01 14 -1.5880885D-05 7.6728222D-04 3.9091651D-01 15 2.8166775D-06 -1.1083803D-04 1.6323136D-01 *** Small Component *** 16 1.4904317D-04 -7.4317979D-05 1.8223667D-05 17 8.2941682D-04 -4.1343586D-04 1.0085112D-04 18 3.1007290D-03 -1.5605247D-03 3.8277468D-04 19 8.5238269D-03 -4.3294933D-03 1.0597413D-03 20 1.7429882D-02 -9.0522481D-03 2.2313094D-03 21 2.5142662D-02 -1.3030840D-02 3.1968206D-03 22 2.3528842D-02 -1.1289477D-02 2.7528834D-03 23 1.1614930D-02 -2.0468313D-04 -2.8598415D-04 24 2.3436540D-03 1.0941719D-02 -3.2421158D-03 25 1.3313962D-04 1.1116975D-02 -3.2957878D-03 26 1.0640079D-05 4.4177153D-03 -3.7493463D-04 27 3.4589875D-08 5.1095404D-04 2.7198236D-03 28 2.2549076D-07 6.0248318D-07 3.1808613D-03 29 -6.3601207D-08 3.5519074D-06 1.8131265D-03 30 4.8560582D-09 -3.1048643D-07 4.6047900D-04 4F- -1.8934221D+00 ------------ *** Large Component *** 1 7.4707012D-04 2 6.5954286D-03 3 3.2422475D-02 4 1.0089594D-01 5 2.1568096D-01 6 3.1036725D-01 7 3.2313992D-01 8 2.4292603D-01 9 1.2036382D-01 10 2.7786426D-02 *** Small Component *** 11 1.7313007D-04 12 9.6625525D-04 13 3.1681231D-03 14 6.8075914D-03 15 1.0284248D-02 16 1.0555143D-02 17 7.8105775D-03 18 4.1261178D-03 19 1.4010694D-03 20 2.0954421D-04 4F+ -1.8042963D+00 ------------ *** Large Component *** 1 7.8801170D-04 2 7.1887189D-03 3 3.4799220D-02 4 1.0607097D-01 5 2.2059475D-01 6 3.1124483D-01 7 3.1998142D-01 8 2.3807878D-01 9 1.1692948D-01 10 2.6821707D-02 *** Small Component *** 11 1.8835109D-04 12 1.0355152D-03 13 3.3116951D-03 14 6.9579381D-03 15 1.0237810D-02 16 1.0300142D-02 17 7.5293996D-03 18 3.9366923D-03 19 1.3242728D-03 20 1.9662338D-04 * Radial Moments Sym Orb S+ 1 1.81914D+04 8.70383D+01 1.83457D-02 4.62999D-04 1.48903D-05 5.82699D-07 2 2.47587D+03 2.11966D+01 7.68966D-02 7.05498D-03 7.38342D-04 8.70659D-05 3 5.57282D+02 7.79491D+00 2.00097D-01 4.59274D-02 1.16015D-02 3.19581D-03 4 1.35894D+02 3.25007D+00 4.49752D-01 2.28397D-01 1.26424D-01 7.56688D-02 5 2.31115D+01 1.23513D+00 1.08272D+00 1.31714D+00 1.75910D+00 2.56939D+00 6 1.91778D+00 3.71952D-01 3.39370D+00 1.32136D+01 5.81004D+01 2.86233D+02 P- 1 7.78314D+02 2.11175D+01 6.37323D-02 5.05493D-03 4.78964D-04 5.28186D-05 2 1.78092D+02 7.69559D+00 1.90422D-01 4.22743D-02 1.04398D-02 2.83897D-03 3 4.26167D+01 3.13675D+00 4.55679D-01 2.36377D-01 1.34510D-01 8.33188D-02 4 6.48414D+00 1.11133D+00 1.19102D+00 1.60676D+00 2.40157D+00 3.95476D+00 P+ 1 4.30725D+02 1.77597D+01 7.16480D-02 6.25075D-03 6.44343D-04 7.67808D-05 2 1.00262D+02 6.83243D+00 2.04975D-01 4.87835D-02 1.28930D-02 3.74579D-03 3 2.43159D+01 2.85208D+00 4.87064D-01 2.69844D-01 1.64034D-01 1.08585D-01 4 3.65616D+00 1.00961D+00 1.29190D+00 1.89485D+00 3.09456D+00 5.61157D+00 D- 1 5.63445D+01 6.70637D+00 1.79742D-01 3.79618D-02 9.24875D-03 2.56340D-03 2 1.25771D+01 2.63139D+00 5.05221D-01 2.95890D-01 1.94094D-01 1.41606D-01 3 1.04504D+00 6.72075D-01 1.95475D+00 4.59555D+00 1.28160D+01 4.19436D+01 D+ 1 5.22346D+01 6.50220D+00 1.84233D-01 3.97532D-02 9.87657D-03 2.78835D-03 2 1.16280D+01 2.55983D+00 5.16445D-01 3.08991D-01 2.07078D-01 1.54376D-01 3 9.37841D-01 6.45376D-01 2.03269D+00 4.98167D+00 1.45260D+01 4.98635D+01 F- 1 5.67073D+00 2.11331D+00 5.93696D-01 4.37728D-01 3.96476D-01 4.35706D-01 F+ 1 5.50576D+00 2.08301D+00 6.02688D-01 4.51640D-01 4.16441D-01 4.66720D-01 ========================================================================================== Rhenium [Xe]6s(2)5d(5)4f(14) Nuclear Charge = 75.0000000000 Atomic Mass = 187.0000000000 Nuclear Radius = 1.305358D-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.02380952 0.0 0.0 0.0 4.0 1.0 0.0 0.0 2 0.23809524 0.0 0.0 0.0 3.0 2.0 0.0 0.0 3 0.47619048 0.0 0.0 0.0 2.0 3.0 0.0 0.0 4 0.23809524 0.0 0.0 0.0 1.0 4.0 0.0 0.0 5 0.02380952 0.0 0.0 0.0 0.0 5.0 0.0 0.0 * Energies Total Energy = -1.670759030051547D+04 Mass Energy = -1.670295519232965D+04 Kinetic Energy = 3.558236101259706D+04 Potential Energy = -3.558699612078288D+04 Correction to Virial = 4.638208381605306D+00 Virials -/ = 1.000130264211084D+00 -(CORR )/ = -1.303513384050952D-04 -[+(CORR )]/ = 9.999999128726792D-01 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.2656776205D+07 1.0000000000D+00 1.0000000000D+00 2 9.9072970021D+06 1.0000000000D+00 1.0000000000D+00 3 3.1155059356D+06 1.0000000000D+00 1.0000000000D+00 4 1.0860463322D+06 1.0000000000D+00 1.0000000000D+00 5 4.1061770679D+05 1.0000000000D+00 1.0000000000D+00 6 1.6310285501D+05 1.0000000000D+00 1.0000000000D+00 7 6.7700753644D+04 1.0000000000D+00 1.0000000000D+00 8 2.9157714097D+04 1.0000000000D+00 1.0000000000D+00 9 1.2990739507D+04 1.0000000000D+00 1.0000000000D+00 10 5.9646794233D+03 1.0000000000D+00 1.0000000000D+00 11 2.8131474681D+03 1.0000000000D+00 1.0000000000D+00 12 1.3583100697D+03 1.0000000000D+00 1.0000000000D+00 13 6.6786695601D+02 1.0000000000D+00 1.0000000000D+00 14 3.2668653300D+02 1.0000000000D+00 1.0000000000D+00 15 1.6786197228D+02 1.0000000000D+00 1.0000000000D+00 16 8.6993268785D+01 1.0000000000D+00 1.0000000000D+00 17 4.2829140328D+01 1.0000000000D+00 1.0000000000D+00 18 2.3563604532D+01 1.0000000000D+00 1.0000000000D+00 19 1.2361273311D+01 1.0000000000D+00 1.0000000000D+00 20 6.4212902161D+00 1.0000000000D+00 1.0000000000D+00 21 3.3224099178D+00 1.0000000000D+00 1.0000000000D+00 22 1.2895498825D+00 1.0000000000D+00 1.0000000000D+00 23 5.7894757419D-01 1.0000000000D+00 1.0000000000D+00 24 1.2326632687D-01 1.0000000000D+00 1.0000000000D+00 25 4.5319459303D-02 1.0000000000D+00 1.0000000000D+00 P- 1 1.2314485309D+07 1.0000000000D+00 1.0000000000D+00 2 2.0825394803D+06 1.0000000000D+00 1.0000000000D+00 3 4.6016389073D+05 1.0000000000D+00 1.0000000000D+00 4 1.1969675069D+05 1.0000000000D+00 1.0000000000D+00 5 3.5279901804D+04 1.0000000000D+00 1.0000000000D+00 6 1.1562978377D+04 1.0000000000D+00 1.0000000000D+00 7 4.1697425611D+03 1.0000000000D+00 1.0000000000D+00 8 1.6373170124D+03 1.0000000000D+00 1.0000000000D+00 9 6.9122866582D+02 1.0000000000D+00 1.0000000000D+00 10 3.0860960013D+02 1.0000000000D+00 1.0000000000D+00 11 1.4363481790D+02 1.0000000000D+00 1.0000000000D+00 12 6.6754009135D+01 1.0000000000D+00 1.0000000000D+00 13 3.2524365235D+01 1.0000000000D+00 1.0000000000D+00 14 1.5700397922D+01 1.0000000000D+00 1.0000000000D+00 15 7.5302492886D+00 1.0000000000D+00 1.0000000000D+00 16 3.5538903359D+00 1.0000000000D+00 1.0000000000D+00 17 1.3297221048D+00 1.0000000000D+00 1.0000000000D+00 18 5.0173778215D-01 1.0000000000D+00 1.0000000000D+00 P+ 1 4.4122948130D+05 1.0000000000D+00 1.0000000000D+00 2 9.2161356859D+04 1.0000000000D+00 1.0000000000D+00 3 2.7299317984D+04 1.0000000000D+00 1.0000000000D+00 4 9.7044085599D+03 1.0000000000D+00 1.0000000000D+00 5 3.8797198105D+03 1.0000000000D+00 1.0000000000D+00 6 1.6846079202D+03 1.0000000000D+00 1.0000000000D+00 7 7.7832300618D+02 1.0000000000D+00 1.0000000000D+00 8 3.7681271544D+02 1.0000000000D+00 1.0000000000D+00 9 1.8911412011D+02 1.0000000000D+00 1.0000000000D+00 10 9.7144124345D+01 1.0000000000D+00 1.0000000000D+00 11 4.9806033300D+01 1.0000000000D+00 1.0000000000D+00 12 2.6341266414D+01 1.0000000000D+00 1.0000000000D+00 13 1.3775018603D+01 1.0000000000D+00 1.0000000000D+00 14 7.0205023483D+00 1.0000000000D+00 1.0000000000D+00 15 3.5230336443D+00 1.0000000000D+00 1.0000000000D+00 16 1.5379277652D+00 1.0000000000D+00 1.0000000000D+00 17 6.9426073935D-01 1.0000000000D+00 1.0000000000D+00 18 2.7859628411D-01 1.0000000000D+00 1.0000000000D+00 D- 1 1.6807850639D+04 1.0000000000D+00 1.0000000000D+00 2 4.1290767221D+03 1.0000000000D+00 1.0000000000D+00 3 1.4049412439D+03 1.0000000000D+00 1.0000000000D+00 4 5.6854395140D+02 1.0000000000D+00 1.0000000000D+00 5 2.5536541807D+02 1.0000000000D+00 1.0000000000D+00 6 1.2276234299D+02 1.0000000000D+00 1.0000000000D+00 7 6.1433627298D+01 1.0000000000D+00 1.0000000000D+00 8 3.1579495765D+01 1.0000000000D+00 1.0000000000D+00 9 1.6243121265D+01 1.0000000000D+00 1.0000000000D+00 10 8.1827356065D+00 1.0000000000D+00 1.0000000000D+00 11 4.0190626681D+00 1.0000000000D+00 1.0000000000D+00 12 1.8584449174D+00 1.0000000000D+00 1.0000000000D+00 13 8.0799380809D-01 1.0000000000D+00 1.0000000000D+00 14 3.2501873027D-01 1.0000000000D+00 1.0000000000D+00 15 1.1698157336D-01 1.0000000000D+00 1.0000000000D+00 D+ 1 7.8062338351D+03 1.0000000000D+00 1.0000000000D+00 2 2.2812822249D+03 1.0000000000D+00 1.0000000000D+00 3 8.7125077315D+02 1.0000000000D+00 1.0000000000D+00 4 3.8168456803D+02 1.0000000000D+00 1.0000000000D+00 5 1.8124616237D+02 1.0000000000D+00 1.0000000000D+00 6 9.0708723041D+01 1.0000000000D+00 1.0000000000D+00 7 4.6796238180D+01 1.0000000000D+00 1.0000000000D+00 8 2.4636573964D+01 1.0000000000D+00 1.0000000000D+00 9 1.2862947557D+01 1.0000000000D+00 1.0000000000D+00 10 6.5530555458D+00 1.0000000000D+00 1.0000000000D+00 11 3.2484859092D+00 1.0000000000D+00 1.0000000000D+00 12 1.4840749313D+00 1.0000000000D+00 1.0000000000D+00 13 6.5056519743D-01 1.0000000000D+00 1.0000000000D+00 14 2.6604717046D-01 1.0000000000D+00 1.0000000000D+00 15 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1.0000000000D+00 9 1.4564917388D+00 1.0000000000D+00 1.0000000000D+00 10 6.0103620151D-01 1.0000000000D+00 1.0000000000D+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.6510453D+03 -4.6471837D+02 -1.0990763D+02 -2.4167160D+01 -3.7176122D+00 -2.7776779D-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 2.4023330D-04 -9.1646411D-05 4.3592435D-05 -2.1493619D-05 -8.8931170D-06 -2.5360103D-06 2 5.5106124D-04 -2.1120083D-04 1.0054257D-04 -4.9583290D-05 -2.0511033D-05 -5.8495077D-06 3 1.1759985D-03 -4.5299088D-04 2.1578949D-04 -1.0643430D-04 -4.4049377D-05 -1.2560885D-05 4 2.3647482D-03 -9.1822480D-04 4.3806393D-04 -2.1614567D-04 -8.9402085D-05 -2.5498605D-05 5 4.7973293D-03 -1.8805280D-03 8.9820526D-04 -4.4330248D-04 -1.8355245D-04 -5.2337326D-05 6 9.7440188D-03 -3.8678395D-03 1.8519262D-03 -9.1455002D-04 -3.7819475D-04 -1.0788183D-04 7 1.9935164D-02 -8.0326892D-03 3.8527571D-03 -1.9033810D-03 -7.8871122D-04 -2.2486374D-04 8 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5.3496377D-03 15 9.4041501D-03 16 1.1379160D-02 17 9.6274484D-03 18 5.6990890D-03 19 2.1132766D-03 20 3.4464010D-04 4F+ -2.1791500D+00 ------------ *** Large Component *** 1 3.8302796D-04 2 3.7300636D-03 3 2.0268210D-02 4 7.0121473D-02 5 1.7171007D-01 6 2.8666117D-01 7 3.3971000D-01 8 2.8543352D-01 9 1.5428129D-01 10 3.9035077D-02 *** Small Component *** 11 1.0708434D-04 12 6.3120643D-04 13 2.2705892D-03 14 5.4285025D-03 15 9.3911841D-03 16 1.1187026D-02 17 9.4084793D-03 18 5.5354640D-03 19 2.0381135D-03 20 3.3127347D-04 * Radial Moments Sym Orb S+ 1 1.90085D+04 8.87085D+01 1.80365D-02 4.47936D-04 1.41834D-05 5.46659D-07 2 2.60693D+03 2.16453D+01 7.55393D-02 6.81160D-03 7.00764D-04 8.12393D-05 3 5.88694D+02 7.96060D+00 1.96480D-01 4.42903D-02 1.09877D-02 2.97234D-03 4 1.44447D+02 3.32507D+00 4.40677D-01 2.19263D-01 1.18879D-01 6.96695D-02 5 2.52356D+01 1.27673D+00 1.05058D+00 1.23957D+00 1.60423D+00 2.26851D+00 6 2.13708D+00 3.86409D-01 3.27616D+00 1.23277D+01 5.24344D+01 2.50076D+02 P- 1 8.19339D+02 2.15647D+01 6.25429D-02 4.87190D-03 4.53540D-04 4.91507D-05 2 1.88259D+02 7.86092D+00 1.86849D-01 4.07134D-02 9.86807D-03 2.63345D-03 3 4.53628D+01 3.21198D+00 4.45947D-01 2.26366D-01 1.25996D-01 7.62981D-02 4 7.12787D+00 1.15342D+00 1.15068D+00 1.49835D+00 2.15807D+00 3.41787D+00 P+ 1 4.44112D+02 1.80314D+01 7.05755D-02 6.06518D-03 6.15869D-04 7.22890D-05 2 1.03820D+02 6.95099D+00 2.01591D-01 4.71906D-02 1.22664D-02 3.50456D-03 3 2.53682D+01 2.91180D+00 4.77502D-01 2.59311D-01 1.54438D-01 1.00104D-01 4 3.94527D+00 1.04596D+00 1.24962D+00 1.77145D+00 2.79227D+00 4.87970D+00 D- 1 5.83822D+01 6.82588D+00 1.76590D-01 3.66379D-02 8.76747D-03 2.38642D-03 2 1.31752D+01 2.69366D+00 4.93596D-01 2.82257D-01 1.80585D-01 1.28334D-01 3 1.19974D+00 7.18164D-01 1.82827D+00 3.99893D+00 1.03234D+01 3.11705D+01 D+ 1 5.40011D+01 6.61204D+00 1.81131D-01 3.84176D-02 9.38016D-03 2.60203D-03 2 1.21566D+01 2.61882D+00 5.04753D-01 2.94960D-01 1.92853D-01 1.40080D-01 3 1.07305D+00 6.88711D-01 1.90404D+00 4.35083D+00 1.17794D+01 3.74529D+01 F- 1 6.06149D+00 2.19081D+00 5.68815D-01 3.98649D-01 3.40345D-01 3.49591D-01 F+ 1 5.88646D+00 2.15996D+00 5.77076D-01 4.10653D-01 3.56396D-01 3.72648D-01 =========================================================================================== Osmium [Xe]6s(2)5d(6)4f(14) Nuclear Charge = 76.0000000000 Atomic Mass = 192.0000000000 Nuclear Radius = 1.315662D-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.07142857 0.0 0.0 0.0 4.0 2.0 0.0 0.0 2 0.38095238 0.0 0.0 0.0 3.0 3.0 0.0 0.0 3 0.42857143 0.0 0.0 0.0 2.0 4.0 0.0 0.0 4 0.11428571 0.0 0.0 0.0 1.0 5.0 0.0 0.0 5 0.00476190 0.0 0.0 0.0 0.0 6.0 0.0 0.0 * Energies Total Energy = -1.727104909368378D+04 Mass Energy = -1.726588960692309D+04 Kinetic Energy = 3.685516246635191D+04 Potential Energy = -3.686032195311261D+04 Correction to Virial = 5.162717274128655D+00 Virials -/ = 1.000139993596973D+00 -(CORR )/ = -1.400812512722504D-04 -[+(CORR )]/ = 9.999999123457010D-01 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.2051311309D+07 1.0000000000D+00 1.0000000000D+00 2 9.7687002407D+06 1.0000000000D+00 1.0000000000D+00 3 3.0751675903D+06 1.0000000000D+00 1.0000000000D+00 4 1.0737886376D+06 1.0000000000D+00 1.0000000000D+00 5 4.0698133621D+05 1.0000000000D+00 1.0000000000D+00 6 1.6207656044D+05 1.0000000000D+00 1.0000000000D+00 7 6.7426666144D+04 1.0000000000D+00 1.0000000000D+00 8 2.9083985140D+04 1.0000000000D+00 1.0000000000D+00 9 1.2969806130D+04 1.0000000000D+00 1.0000000000D+00 10 5.9592375691D+03 1.0000000000D+00 1.0000000000D+00 11 2.8130142181D+03 1.0000000000D+00 1.0000000000D+00 12 1.3598402304D+03 1.0000000000D+00 1.0000000000D+00 13 6.6954418690D+02 1.0000000000D+00 1.0000000000D+00 14 3.2715805141D+02 1.0000000000D+00 1.0000000000D+00 15 1.6833822653D+02 1.0000000000D+00 1.0000000000D+00 16 8.7463493615D+01 1.0000000000D+00 1.0000000000D+00 17 4.3036454241D+01 1.0000000000D+00 1.0000000000D+00 18 2.3584544952D+01 1.0000000000D+00 1.0000000000D+00 19 1.2241425441D+01 1.0000000000D+00 1.0000000000D+00 20 6.4265062620D+00 1.0000000000D+00 1.0000000000D+00 21 3.3483326052D+00 1.0000000000D+00 1.0000000000D+00 22 1.3613349542D+00 1.0000000000D+00 1.0000000000D+00 23 6.1192876631D-01 1.0000000000D+00 1.0000000000D+00 24 1.3262058116D-01 1.0000000000D+00 1.0000000000D+00 25 4.8100889507D-02 1.0000000000D+00 1.0000000000D+00 P- 1 1.3010059326D+07 1.0000000000D+00 1.0000000000D+00 2 2.2282344874D+06 1.0000000000D+00 1.0000000000D+00 3 4.9538248951D+05 1.0000000000D+00 1.0000000000D+00 4 1.2943191700D+05 1.0000000000D+00 1.0000000000D+00 5 3.8240303657D+04 1.0000000000D+00 1.0000000000D+00 6 1.2527527921D+04 1.0000000000D+00 1.0000000000D+00 7 4.5068048610D+03 1.0000000000D+00 1.0000000000D+00 8 1.7644175738D+03 1.0000000000D+00 1.0000000000D+00 9 7.4253179332D+02 1.0000000000D+00 1.0000000000D+00 10 3.3055944044D+02 1.0000000000D+00 1.0000000000D+00 11 1.5349640374D+02 1.0000000000D+00 1.0000000000D+00 12 7.1485487744D+01 1.0000000000D+00 1.0000000000D+00 13 3.4828242292D+01 1.0000000000D+00 1.0000000000D+00 14 1.6940534305D+01 1.0000000000D+00 1.0000000000D+00 15 8.0954690428D+00 1.0000000000D+00 1.0000000000D+00 16 3.8345316142D+00 1.0000000000D+00 1.0000000000D+00 17 1.4308842330D+00 1.0000000000D+00 1.0000000000D+00 18 5.4114439259D-01 1.0000000000D+00 1.0000000000D+00 P+ 1 4.5971396629D+05 1.0000000000D+00 1.0000000000D+00 2 9.5910162850D+04 1.0000000000D+00 1.0000000000D+00 3 2.8351326147D+04 1.0000000000D+00 1.0000000000D+00 4 1.0055414515D+04 1.0000000000D+00 1.0000000000D+00 5 4.0139075919D+03 1.0000000000D+00 1.0000000000D+00 6 1.7419548687D+03 1.0000000000D+00 1.0000000000D+00 7 8.0464362504D+02 1.0000000000D+00 1.0000000000D+00 8 3.8951742343D+02 1.0000000000D+00 1.0000000000D+00 9 1.9559211783D+02 1.0000000000D+00 1.0000000000D+00 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1.0000000000D+00 1.0000000000D+00 11 4.2044147783D+00 1.0000000000D+00 1.0000000000D+00 12 1.9488928020D+00 1.0000000000D+00 1.0000000000D+00 13 8.6082579693D-01 1.0000000000D+00 1.0000000000D+00 14 3.5175131691D-01 1.0000000000D+00 1.0000000000D+00 15 1.2853516251D-01 1.0000000000D+00 1.0000000000D+00 D+ 1 8.1600842555D+03 1.0000000000D+00 1.0000000000D+00 2 2.3848634286D+03 1.0000000000D+00 1.0000000000D+00 3 9.1011926937D+02 1.0000000000D+00 1.0000000000D+00 4 3.9817898945D+02 1.0000000000D+00 1.0000000000D+00 5 1.8885271770D+02 1.0000000000D+00 1.0000000000D+00 6 9.4492453694D+01 1.0000000000D+00 1.0000000000D+00 7 4.8771281236D+01 1.0000000000D+00 1.0000000000D+00 8 2.5694208436D+01 1.0000000000D+00 1.0000000000D+00 9 1.3429137313D+01 1.0000000000D+00 1.0000000000D+00 10 6.8610867744D+00 1.0000000000D+00 1.0000000000D+00 11 3.4212181657D+00 1.0000000000D+00 1.0000000000D+00 12 1.5768902252D+00 1.0000000000D+00 1.0000000000D+00 13 6.9928314973D-01 1.0000000000D+00 1.0000000000D+00 14 2.8925806700D-01 1.0000000000D+00 1.0000000000D+00 15 1.0826161146D-01 1.0000000000D+00 1.0000000000D+00 F- 1 9.0420316031D+02 1.0000000000D+00 1.0000000000D+00 2 3.0339342783D+02 1.0000000000D+00 1.0000000000D+00 3 1.2742711418D+02 1.0000000000D+00 1.0000000000D+00 4 5.9669229932D+01 1.0000000000D+00 1.0000000000D+00 5 2.9394026870D+01 1.0000000000D+00 1.0000000000D+00 6 1.4903149427D+01 1.0000000000D+00 1.0000000000D+00 7 7.5091317639D+00 1.0000000000D+00 1.0000000000D+00 8 3.6961654962D+00 1.0000000000D+00 1.0000000000D+00 9 1.7277191422D+00 1.0000000000D+00 1.0000000000D+00 10 7.1910676998D-01 1.0000000000D+00 1.0000000000D+00 F+ 1 7.8346875848D+02 1.0000000000D+00 1.0000000000D+00 2 2.7116327806D+02 1.0000000000D+00 1.0000000000D+00 3 1.1582156505D+02 1.0000000000D+00 1.0000000000D+00 4 5.4877107448D+01 1.0000000000D+00 1.0000000000D+00 5 2.7322155813D+01 1.0000000000D+00 1.0000000000D+00 6 1.3923468289D+01 1.0000000000D+00 1.0000000000D+00 7 7.0378046574D+00 1.0000000000D+00 1.0000000000D+00 8 3.4734454295D+00 1.0000000000D+00 1.0000000000D+00 9 1.6254706177D+00 1.0000000000D+00 1.0000000000D+00 10 6.7600771027D-01 1.0000000000D+00 1.0000000000D+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.7323881D+03 -4.8101736D+02 -1.1430263D+02 -2.5385288D+01 -3.9823136D+00 -2.8858797D-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 2.5889133D-04 -9.9219211D-05 4.7280290D-05 -2.3390280D-05 -9.8046275D-06 -2.8174965D-06 2 5.9203412D-04 -2.2797697D-04 1.0872933D-04 -5.3799772D-05 -2.2546957D-05 -6.4797745D-06 3 1.2581365D-03 -4.8697135D-04 2.3240664D-04 -1.1501892D-04 -4.8225697D-05 -1.3857701D-05 4 2.5161649D-03 -9.8194596D-04 4.6935966D-04 -2.3235914D-04 -9.7368767D-05 -2.7985562D-05 5 5.0744207D-03 -1.9995362D-03 9.5687539D-04 -4.7388332D-04 -1.9878515D-04 -5.7116481D-05 6 1.0243882D-02 -4.0888964D-03 1.9617271D-03 -9.7198760D-04 -4.0722291D-04 -1.1706323D-04 7 2.0839647D-02 -8.4464014D-03 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11 8.9040190D-05 12 5.4089977D-04 13 2.0362497D-03 14 5.1178593D-03 15 9.3203840D-03 16 1.1771445D-02 17 1.0301995D-02 18 6.2432873D-03 19 2.3234761D-03 20 3.7220058D-04 4F+ -2.5719966D+00 ------------ *** Large Component *** 1 3.4947492D-04 2 3.4255232D-03 3 1.8911285D-02 4 6.6288614D-02 5 1.6560952D-01 6 2.8350649D-01 7 3.4201148D-01 8 2.8962459D-01 9 1.5464320D-01 10 3.7727540D-02 *** Small Component *** 11 1.0115041D-04 12 6.0253632D-04 13 2.2033226D-03 14 5.3474939D-03 15 9.4549510D-03 16 1.1570023D-02 17 9.9284276D-03 18 5.9081258D-03 19 2.1581598D-03 20 3.3956327D-04 * Radial Moments Sym Orb S+ 1 1.98614D+04 9.04059D+01 1.77344D-02 4.33465D-04 1.35151D-05 5.13081D-07 2 2.74504D+03 2.21026D+01 7.42148D-02 6.57832D-03 6.65366D-04 7.58423D-05 3 6.21847D+02 8.12884D+00 1.92961D-01 4.27268D-02 1.04119D-02 2.76655D-03 4 1.53539D+02 3.40143D+00 4.31859D-01 2.10568D-01 1.11843D-01 6.41850D-02 5 2.75027D+01 1.31854D+00 1.02035D+00 1.16885D+00 1.46749D+00 2.01120D+00 6 2.36140D+00 4.00140D-01 3.17202D+00 1.15696D+01 4.77498D+01 2.21174D+02 P- 1 8.62630D+02 2.20206D+01 6.13821D-02 4.69660D-03 4.29627D-04 4.57592D-05 2 1.99015D+02 8.02879D+00 1.83377D-01 3.92249D-02 9.33306D-03 2.44486D-03 3 4.82896D+01 3.28857D+00 4.36510D-01 2.16868D-01 1.18097D-01 6.99307D-02 4 7.81500D+00 1.19549D+00 1.11334D+00 1.40185D+00 1.95029D+00 2.98034D+00 P+ 1 4.57748D+02 1.83038D+01 6.95324D-02 5.88745D-03 5.89004D-04 6.81139D-05 2 1.07456D+02 7.06996D+00 1.98309D-01 4.56713D-02 1.16786D-02 3.28197D-03 3 2.64559D+01 2.97217D+00 4.68230D-01 2.49300D-01 1.45504D-01 9.23722D-02 4 4.24290D+00 1.08197D+00 1.21055D+00 1.66139D+00 2.53262D+00 4.27565D+00 D- 1 6.04637D+01 6.94576D+00 1.73538D-01 3.53791D-02 8.31799D-03 2.22407D-03 2 1.37938D+01 2.75656D+00 4.82405D-01 2.69450D-01 1.68219D-01 1.16516D-01 3 1.35583D+00 7.61674D-01 1.72428D+00 3.54360D+00 8.56579D+00 2.41788D+01 D+ 1 5.57980D+01 6.72193D+00 1.78130D-01 3.71475D-02 8.91615D-03 2.43087D-03 2 1.27015D+01 2.67832D+00 4.93501D-01 2.81780D-01 1.79829D-01 1.27340D-01 3 1.20877D+00 7.29554D-01 1.79790D+00 3.86600D+00 9.81912D+00 2.92472D+01 F- 1 6.45772D+00 2.26656D+00 5.46666D-01 3.65831D-01 2.96240D-01 2.86806D-01 F+ 1 6.27149D+00 2.23498D+00 5.54377D-01 3.76435D-01 3.09581D-01 3.04765D-01 =========================================================================================== Iridium [Xe]6s(2)5d(7)4f(14) Nuclear Charge = 77.0000000000 Atomic Mass = 193.0000000000 Nuclear Radius = 1.317701D-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 1 1 Open Shells 0 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.16666667 0.0 0.0 0.0 4.0 3.0 0.0 0.0 2 0.50000000 0.0 0.0 0.0 3.0 4.0 0.0 0.0 3 0.30000000 0.0 0.0 0.0 2.0 5.0 0.0 0.0 4 0.03333333 0.0 0.0 0.0 1.0 6.0 0.0 0.0 * Energies Total Energy = -1.784675172569870D+04 Mass Energy = -1.784106820336685D+04 Kinetic Energy = 3.816119945310027D+04 Potential Energy = -3.816688297543212D+04 Correction to Virial = 5.686007316714196D+00 Virials -/ = 1.000148934583118D+00 -(CORR )/ = -1.489997012201423D-04 -[+(CORR )]/ = 9.999999348818983D-01 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.1970559700D+07 1.0000000000D+00 1.0000000000D+00 2 9.7482654956D+06 1.0000000000D+00 1.0000000000D+00 3 3.0692072001D+06 1.0000000000D+00 1.0000000000D+00 4 1.0720214613D+06 1.0000000000D+00 1.0000000000D+00 5 4.0654408697D+05 1.0000000000D+00 1.0000000000D+00 6 1.6197945347D+05 1.0000000000D+00 1.0000000000D+00 7 6.7407831544D+04 1.0000000000D+00 1.0000000000D+00 8 2.9078435150D+04 1.0000000000D+00 1.0000000000D+00 9 1.2966401009D+04 1.0000000000D+00 1.0000000000D+00 10 5.9572605168D+03 1.0000000000D+00 1.0000000000D+00 11 2.8123028866D+03 1.0000000000D+00 1.0000000000D+00 12 1.3599548538D+03 1.0000000000D+00 1.0000000000D+00 13 6.7007619070D+02 1.0000000000D+00 1.0000000000D+00 14 3.2685111137D+02 1.0000000000D+00 1.0000000000D+00 15 1.6826903301D+02 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5.9733243D-03 -3.0733905D-03 8.9191876D-04 4 2.6031337D-02 -1.3470278D-02 3.9025950D-03 5 8.7923282D-02 -4.6341515D-02 1.3505650D-02 6 2.1869239D-01 -1.1666382D-01 3.3957846D-02 7 3.6389872D-01 -1.8999146D-01 5.5384719D-02 8 3.4813953D-01 -1.2473932D-01 3.1915214D-02 9 1.4670708D-01 2.0471632D-01 -7.7821940D-02 10 1.8972239D-02 4.8979249D-01 -1.7543635D-01 11 1.1226522D-03 3.7373898D-01 -9.9082800D-02 12 3.6783721D-07 8.8705399D-02 2.1378828D-01 13 4.9890133D-05 2.1854865D-03 4.5924212D-01 14 -2.9513633D-05 1.2076781D-03 4.0618641D-01 15 3.8384769D-06 -1.2181809D-04 1.6031725D-01 *** Small Component *** 16 7.1270149D-05 -3.6479551D-05 1.0590626D-05 17 4.2990556D-04 -2.1952148D-04 6.3412749D-05 18 1.7846231D-03 -9.1881044D-04 2.6675345D-04 19 5.6174039D-03 -2.9070486D-03 8.4213750D-04 20 1.3434635D-02 -7.0820596D-03 2.0641341D-03 21 2.3742102D-02 -1.2671242D-02 3.6884651D-03 22 2.8271424D-02 -1.4774742D-02 4.3077945D-03 23 1.9490875D-02 -7.0033593D-03 1.7936896D-03 24 5.8835376D-03 8.2535399D-03 -3.1369293D-03 25 5.2205021D-04 1.4070551D-02 -5.0397852D-03 26 1.1906242D-05 7.5558857D-03 -2.0041380D-03 27 -4.4766779D-06 1.2219460D-03 2.9487894D-03 28 -1.2830726D-06 1.9240502D-05 4.2369996D-03 29 -7.9551234D-07 6.8511971D-06 2.4110300D-03 30 -2.4074365D-07 -5.7506678D-07 5.7892022D-04 3D+ 4D+ 5D+ -7.6757933D+01 -1.1859730D+01 -4.4876338D-01 ------------ ------------ ------------ *** Large Component *** 1 1.8720414D-04 -9.5701066D-05 2.7078103D-05 2 1.7214876D-03 -8.7912831D-04 2.4729342D-04 3 1.0048044D-02 -5.1812924D-03 1.4667186D-03 4 4.1793013D-02 -2.1714313D-02 6.1291406D-03 5 1.2708873D-01 -6.7514062D-02 1.9207718D-02 6 2.7164294D-01 -1.4459840D-01 4.0945382D-02 7 3.7817236D-01 -1.9045947D-01 5.3835623D-02 8 2.8334363D-01 -4.1453994D-02 3.7845494D-03 9 9.0025227D-02 3.0435010D-01 -1.0670672D-01 10 8.2722135D-03 4.8718596D-01 -1.7052469D-01 11 7.4395699D-04 2.9327136D-01 -4.0922833D-02 12 -3.3196671D-05 5.4041618D-02 2.6888051D-01 13 3.7847381D-05 6.6309014D-04 4.5306189D-01 14 -2.4749600D-05 9.2743335D-04 3.6923562D-01 15 2.8226388D-06 -5.5007626D-05 1.3841684D-01 *** Small Component *** 16 1.3043929D-04 -6.6580771D-05 1.8845931D-05 17 7.3362339D-04 -3.7379470D-04 1.0508106D-04 18 2.7935255D-03 -1.4377591D-03 4.0691399D-04 19 7.9041850D-03 -4.0992746D-03 1.1566688D-03 20 1.6815620D-02 -8.9192642D-03 2.5369550D-03 21 2.5642820D-02 -1.3632670D-02 3.8595085D-03 22 2.5769939D-02 -1.2969337D-02 3.6657319D-03 23 1.4058266D-02 -2.0686915D-03 1.9274671D-04 24 3.2357309D-03 1.0913707D-02 -3.8257003D-03 25 2.1330868D-04 1.2522150D-02 -4.3822372D-03 26 1.3392945D-05 5.3417460D-03 -7.4570956D-04 27 -3.3776145D-07 6.7164881D-04 3.3408482D-03 28 2.8105393D-07 5.5410525D-06 3.7682075D-03 29 -1.1959203D-07 4.9780355D-06 1.9857383D-03 30 5.2340146D-09 -1.7889610D-07 4.5783386D-04 4F- -3.1034510D+00 ------------ *** Large Component *** 1 3.1703743D-04 2 2.9444191D-03 3 1.6490840D-02 4 6.0079560D-02 5 1.5584911D-01 6 2.7816748D-01 7 3.4506341D-01 8 2.9769054D-01 9 1.5904743D-01 10 3.7902073D-02 *** Small Component *** 11 8.8249137D-05 12 5.3909763D-04 13 2.0366454D-03 14 5.1664992D-03 15 9.4822545D-03 16 1.2111423D-02 17 1.0707522D-02 18 6.5079230D-03 19 2.3877956D-03 20 3.6831862D-04 4F+ -2.9820629D+00 ------------ *** Large Component *** 1 3.3477534D-04 2 3.2228625D-03 3 1.7913798D-02 4 6.3883635D-02 5 1.6206236D-01 6 2.8152614D-01 7 3.4374124D-01 8 2.9191162D-01 9 1.5337209D-01 10 3.6074521D-02 *** Small Component *** 11 9.9253449D-05 12 5.8489096D-04 13 2.1594246D-03 14 5.3385973D-03 15 9.5893568D-03 16 1.1925491D-02 17 1.0381941D-02 18 6.2156552D-03 19 2.2432571D-03 20 3.4154322D-04 * Radial Moments Sym Orb S+ 1 2.07570D+04 9.21330D+01 1.74390D-02 4.19550D-04 1.28828D-05 4.81798D-07 2 2.89139D+03 2.25691D+01 7.29216D-02 6.35451D-03 6.31988D-04 7.08396D-05 3 6.57022D+02 8.29980D+00 1.89537D-01 4.12322D-02 9.87136D-03 2.57676D-03 4 1.63241D+02 3.47913D+00 4.23292D-01 2.02290D-01 1.05282D-01 5.91781D-02 5 2.99274D+01 1.36053D+00 9.91834D-01 1.10414D+00 1.34621D+00 1.79010D+00 6 2.59268D+00 4.13298D-01 3.07842D+00 1.09095D+01 4.37950D+01 1.97499D+02 P- 1 9.08445D+02 2.24855D+01 6.02486D-02 4.52860D-03 4.07119D-04 4.26230D-05 2 2.10426D+02 8.19932D+00 1.80001D-01 3.78042D-02 8.83184D-03 2.27146D-03 3 5.14147D+01 3.36650D+00 4.27360D-01 2.07857D-01 1.10766D-01 6.41531D-02 4 8.54964D+00 1.23762D+00 1.07848D+00 1.31482D+00 1.76943D+00 2.61311D+00 P+ 1 4.71636D+02 1.85770D+01 6.85177D-02 5.71710D-03 5.63638D-04 6.42302D-05 2 1.11172D+02 7.18935D+00 1.95125D-01 4.42210D-02 1.11265D-02 3.07634D-03 3 2.75788D+01 3.03313D+00 4.59247D-01 2.39793D-01 1.37191D-01 8.53273D-02 4 4.54904D+00 1.11769D+00 1.17426D+00 1.56253D+00 2.30720D+00 3.76932D+00 D- 1 6.25900D+01 7.06602D+00 1.70583D-01 3.41813D-02 7.89774D-03 2.07494D-03 2 1.44326D+01 2.81998D+00 4.71642D-01 2.57429D-01 1.56902D-01 1.05984D-01 3 1.51446D+00 8.03379D-01 1.63579D+00 3.17949D+00 7.24729D+00 1.92599D+01 D+ 1 5.76255D+01 6.83188D+00 1.75226D-01 3.59386D-02 8.48195D-03 2.27342D-03 2 1.32620D+01 2.73823D+00 4.82684D-01 2.69410D-01 1.67907D-01 1.15983D-01 3 1.34580D+00 7.68569D-01 1.70765D+00 3.47805D+00 8.34582D+00 2.34568D+01 F- 1 6.85995D+00 2.34087D+00 5.26720D-01 3.37774D-01 2.60653D-01 2.39250D-01 F+ 1 6.66151D+00 2.30839D+00 5.34000D-01 3.47290D-01 2.71973D-01 2.53587D-01 ============================================================================================ Platinum [Xe]6s(1)5d(9)4f(14) Nuclear Charge = 78.0000000000 Atomic Mass = 195.0000000000 Nuclear Radius = 1.321758d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 5 4 4 2 2 1 1 Open Shells 1 0 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.60000000 1.0 0.0 0.0 4.0 5.0 0.0 0.0 2 0.40000000 1.0 0.0 0.0 3.0 6.0 0.0 0.0 * Energies Total Energy = -1.843487592637192d+04 Mass Energy = -1.842860105145055d+04 Kinetic Energy = 3.950075745114873d+04 Potential Energy = -3.950703232607010d+04 Correction to Virial = 6.276254610667849d+00 Virials -/ = 1.000158854546755d+00 -(CORR )/ = -1.588894749279125d-04 -[+(CORR )]/ = 9.999999650718269d-01 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.1788216513d+07 1.0000000000d+00 1.0000000000d+00 2 9.7114479101d+06 1.0000000000d+00 1.0000000000d+00 3 3.0623475413d+06 1.0000000000d+00 1.0000000000d+00 4 1.0712387373d+06 1.0000000000d+00 1.0000000000d+00 5 4.0669943721d+05 1.0000000000d+00 1.0000000000d+00 6 1.6209369945d+05 1.0000000000d+00 1.0000000000d+00 7 6.7450278299d+04 1.0000000000d+00 1.0000000000d+00 8 2.9094872723d+04 1.0000000000d+00 1.0000000000d+00 9 1.2974085842d+04 1.0000000000d+00 1.0000000000d+00 10 5.9597955163d+03 1.0000000000d+00 1.0000000000d+00 11 2.8125914501d+03 1.0000000000d+00 1.0000000000d+00 12 1.3600341844d+03 1.0000000000d+00 1.0000000000d+00 13 6.7064650536d+02 1.0000000000d+00 1.0000000000d+00 14 3.2700431251d+02 1.0000000000d+00 1.0000000000d+00 15 1.6843588221d+02 1.0000000000d+00 1.0000000000d+00 16 8.7941370818d+01 1.0000000000d+00 1.0000000000d+00 17 4.3486475642d+01 1.0000000000d+00 1.0000000000d+00 18 2.3574151602d+01 1.0000000000d+00 1.0000000000d+00 19 1.1888912841d+01 1.0000000000d+00 1.0000000000d+00 20 6.2840144486d+00 1.0000000000d+00 1.0000000000d+00 21 3.2348366222d+00 1.0000000000d+00 1.0000000000d+00 22 1.4633609676d+00 1.0000000000d+00 1.0000000000d+00 23 6.4649514828d-01 1.0000000000d+00 1.0000000000d+00 24 1.3589302641d-01 1.0000000000d+00 1.0000000000d+00 25 4.8309728729d-02 1.0000000000d+00 1.0000000000d+00 P- 1 1.3693635144d+07 1.0000000000d+00 1.0000000000d+00 2 2.3766437870d+06 1.0000000000d+00 1.0000000000d+00 3 5.3225983394d+05 1.0000000000d+00 1.0000000000d+00 4 1.3950832927d+05 1.0000000000d+00 1.0000000000d+00 5 4.1236059086d+04 1.0000000000d+00 1.0000000000d+00 6 1.3491853722d+04 1.0000000000d+00 1.0000000000d+00 7 4.8420295180d+03 1.0000000000d+00 1.0000000000d+00 8 1.8899284249d+03 1.0000000000d+00 1.0000000000d+00 9 7.9314494304d+02 1.0000000000d+00 1.0000000000d+00 10 3.5233005251d+02 1.0000000000d+00 1.0000000000d+00 11 1.6334814689d+02 1.0000000000d+00 1.0000000000d+00 12 7.5919554943d+01 1.0000000000d+00 1.0000000000d+00 13 3.6979411512d+01 1.0000000000d+00 1.0000000000d+00 14 1.7919731008d+01 1.0000000000d+00 1.0000000000d+00 15 8.5920044525d+00 1.0000000000d+00 1.0000000000d+00 16 4.0920489880d+00 1.0000000000d+00 1.0000000000d+00 17 1.5834742661d+00 1.0000000000d+00 1.0000000000d+00 18 5.9735758344d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 4.7409667186d+05 1.0000000000d+00 1.0000000000d+00 2 9.8657893796d+04 1.0000000000d+00 1.0000000000d+00 3 2.9072878049d+04 1.0000000000d+00 1.0000000000d+00 4 1.0287757521d+04 1.0000000000d+00 1.0000000000d+00 5 4.1019246776d+03 1.0000000000d+00 1.0000000000d+00 6 1.7796950228d+03 1.0000000000d+00 1.0000000000d+00 7 8.2257365442d+02 1.0000000000d+00 1.0000000000d+00 8 3.9883512312d+02 1.0000000000d+00 1.0000000000d+00 9 2.0076298125d+02 1.0000000000d+00 1.0000000000d+00 10 1.0352957945d+02 1.0000000000d+00 1.0000000000d+00 11 5.3392380665d+01 1.0000000000d+00 1.0000000000d+00 12 2.8394846809d+01 1.0000000000d+00 1.0000000000d+00 13 1.4925950069d+01 1.0000000000d+00 1.0000000000d+00 14 7.6780840064d+00 1.0000000000d+00 1.0000000000d+00 15 3.9222618631d+00 1.0000000000d+00 1.0000000000d+00 16 1.7789879054d+00 1.0000000000d+00 1.0000000000d+00 17 8.0674662564d-01 1.0000000000d+00 1.0000000000d+00 18 3.2501800190d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.8200129958d+04 1.0000000000d+00 1.0000000000d+00 2 4.4620111379d+03 1.0000000000d+00 1.0000000000d+00 3 1.5139934378d+03 1.0000000000d+00 1.0000000000d+00 4 6.1128592685d+02 1.0000000000d+00 1.0000000000d+00 5 2.7411152442d+02 1.0000000000d+00 1.0000000000d+00 6 1.3179620240d+02 1.0000000000d+00 1.0000000000d+00 7 6.6017459817d+01 1.0000000000d+00 1.0000000000d+00 8 3.3997342572d+01 1.0000000000d+00 1.0000000000d+00 9 1.7509663282d+01 1.0000000000d+00 1.0000000000d+00 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5P- -4.9225659d+02 -1.1332086d+02 -2.3529893d+01 -2.9655530d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.4234763d-04 -7.2035201d-05 -3.5592519d-05 -1.4228856d-05 2 4.2213148d-04 -2.1367492d-04 -1.0558955d-04 -4.2206777d-05 3 1.0643100d-03 -5.3894570d-04 -2.6631547d-04 -1.0648331d-04 4 2.5111767d-03 -1.2735290d-03 -6.2969679d-04 -2.5165828d-04 5 5.8870585d-03 -2.9937170d-03 -1.4803924d-03 -5.9237778d-04 6 1.4342586d-02 -7.3496291d-03 -3.6445518d-03 -1.4560012d-03 7 3.6951010d-02 -1.9159261d-02 -9.5119807d-03 -3.8149213d-03 8 9.5506109d-02 -5.0838390d-02 -2.5457822d-02 -1.0175744d-02 9 2.1889300d-01 -1.2099744d-01 -6.0949541d-02 -2.4578128d-02 10 3.6880618d-01 -2.1509996d-01 -1.1048967d-01 -4.4219939d-02 11 3.4755930d-01 -1.6025120d-01 -7.3363238d-02 -2.9659765d-02 12 1.1619339d-01 2.7740304d-01 2.1595609d-01 9.7524538d-02 13 1.3436924d-03 6.0730156d-01 5.0111713d-01 2.1808654d-01 14 2.6422362d-03 2.4604488d-01 -7.8654597d-02 -6.3570669d-02 15 -1.4940258d-03 1.1129972d-02 -7.3530371d-01 -5.0617153d-01 16 6.1414384d-04 2.4252784d-03 -3.4841714d-01 -9.7708852d-02 17 -2.0581033d-04 -6.6848648d-04 -1.7405716d-02 7.6636744d-01 18 6.0535696d-05 1.5857097d-04 5.1009879d-04 4.1211780d-01 *** Small Component *** 19 4.7993417d-05 -2.4298284d-05 -1.2002013d-05 -4.8022778d-06 20 1.5694669d-04 -7.9613854d-05 -3.9385021d-05 -1.5725861d-05 21 4.1490062d-04 -2.1062883d-04 -1.0406144d-04 -4.1678828d-05 22 1.0358484d-03 -5.2823413d-04 -2.6174867d-04 -1.0445184d-04 23 2.5290405d-03 -1.2931080d-03 -6.3970636d-04 -2.5649159d-04 24 6.0137275d-03 -3.1016104d-03 -1.5413646d-03 -6.1511990d-04 25 1.3536085d-02 -7.0476158d-03 -3.5005438d-03 -1.4055668d-03 26 2.7305166d-02 -1.4582221d-02 -7.3094150d-03 -2.9204419d-03 27 4.5429603d-02 -2.5188662d-02 -1.2694017d-02 -5.1213224d-03 28 5.3741547d-02 -3.1512905d-02 -1.6207716d-02 -6.4868222d-03 29 3.4951075d-02 -1.6335406d-02 -7.5150530d-03 -3.0430519d-03 30 7.4900283d-03 1.9702179d-02 1.5257039d-02 6.8845932d-03 31 -3.8094918d-04 3.0167094d-02 2.4851659d-02 1.0814486d-02 32 -2.0536551d-04 8.5241042d-03 -2.6619287d-03 -2.1661113d-03 33 -1.7727275d-04 2.6901782d-04 -1.7563351d-02 -1.2091291d-02 34 -1.0881301d-04 4.2346364d-05 -5.7338119d-03 -1.6093502d-03 35 -4.9412011d-05 -6.0843198d-06 -1.7091155d-04 7.8691863d-03 36 -4.6621044d-05 1.8424253d-06 1.0944294d-05 2.6000937d-03 2P+ 3P+ 4P+ 5P+ -4.2860514d+02 -9.9132654d+01 -2.0109652d+01 -2.3935589d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 3.8616231d-05 -2.0218688d-05 -1.0023459d-05 3.9007198d-06 2 2.4482253d-04 -1.2852934d-04 -6.3787656d-05 2.4898707d-05 3 1.2040780d-03 -6.3507579d-04 -3.1536007d-04 1.2270678d-04 4 5.0232738d-03 -2.6621274d-03 -1.3242184d-03 5.1732432d-04 5 1.8129279d-02 -9.7160969d-03 -4.8429583d-03 1.8854392d-03 6 5.6271135d-02 -3.0737826d-02 -1.5402995d-02 6.0289739d-03 7 1.4411713d-01 -8.1629671d-02 -4.1233378d-02 1.6090350d-02 8 2.8146843d-01 -1.6753960d-01 -8.5847579d-02 3.3814116d-02 9 3.6231095d-01 -2.2173881d-01 -1.1404631d-01 4.4472070d-02 10 2.4423410d-01 -4.7926788d-02 -6.1576249d-03 1.4705320d-03 11 5.9228519d-02 3.8754244d-01 3.0422463d-01 -1.3259507d-01 12 1.2865522d-03 5.2651270d-01 4.3687219d-01 -1.8517431d-01 13 6.3387338d-04 1.9688680d-01 -1.2503888d-01 8.5055870d-02 14 -4.2646930d-04 1.5291898d-02 -6.6115617d-01 4.2681344d-01 15 1.4473038d-04 1.3596279d-03 -3.8932478d-01 2.1864761d-01 16 -6.0724443d-05 -3.4257439d-04 -4.2119081d-02 -5.0106574d-01 17 2.7372105d-05 8.8888495d-05 9.5812605d-04 -5.9119566d-01 18 -5.8804854d-06 -3.8841194d-05 -4.8258375d-04 -1.5193633d-01 *** Small Component *** 19 6.4953510d-05 -3.3883743d-05 -1.6779398d-05 6.5183523d-06 20 3.1385973d-04 -1.6365426d-04 -8.1102195d-05 3.1679476d-05 21 1.1143832d-03 -5.8293654d-04 -2.8888065d-04 1.1228130d-04 22 3.2834322d-03 -1.7235243d-03 -8.5546208d-04 3.3417124d-04 23 8.2985516d-03 -4.4043184d-03 -2.1902749d-03 8.5208347d-04 24 1.8062681d-02 -9.7722137d-03 -4.8861912d-03 1.9118876d-03 25 3.2634893d-02 -1.8322884d-02 -9.2370219d-03 3.6027021d-03 26 4.5331422d-02 -2.6777779d-02 -1.3698517d-02 5.3940167d-03 27 4.1906127d-02 -2.5502178d-02 -1.3105722d-02 5.1097512d-03 28 2.0410479d-02 -4.0858557d-03 -5.9311308d-04 1.5686434d-04 29 3.5638078d-03 2.3031536d-02 1.8050021d-02 -7.8647278d-03 30 5.6625750d-05 2.2915215d-02 1.8990654d-02 -8.0487889d-03 31 2.0058439d-05 6.2181246d-03 -3.9257923d-03 2.6710424d-03 32 -9.6471867d-06 3.4684199d-04 -1.4946640d-02 9.6454841d-03 33 2.3248697d-06 2.1799107d-05 -6.2934309d-03 3.5340584d-03 34 -6.5033640d-07 -3.6480172d-06 -4.5849432d-04 -5.4521968d-03 35 1.9519198d-07 6.1641778d-07 7.0033259d-06 -4.3324899d-03 36 -2.5597575d-08 -1.7081677d-07 -2.2391966d-06 -7.0673097d-04 3D- 4D- 5D- -8.2687675d+01 -1.3094772d+01 -4.4752217d-01 ------------ ------------ ------------ *** Large Component *** 1 1.9336611d-04 -9.9412583d-05 -2.9004933d-05 2 1.2033175d-03 -6.1889297d-04 -1.7998254d-04 3 6.3749733d-03 -3.3055828d-03 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3.4782033d-03 25 4.4015885d-04 1.4305866d-02 5.2151308d-03 26 9.4486709d-06 7.1491843d-03 1.6536264d-03 27 -5.0697296d-06 1.0180876d-03 -3.4170696d-03 28 -1.2567309d-06 8.1315295d-06 -4.1929272d-03 29 -8.0946755d-07 7.1122218d-06 -2.2453487d-03 30 -2.2876244d-07 -4.7557559d-07 -5.4253563d-04 3D+ 4D+ 5D+ -7.9658418d+01 -1.2448577d+01 -3.9246482d-01 ------------ ------------ ------------ *** Large Component *** 1 2.0070812d-04 -1.0336000d-04 2.9241140d-05 2 1.8442931d-03 -9.4941780d-04 2.6694644d-04 3 1.0713145d-02 -5.5671530d-03 1.5758038d-03 4 4.4188260d-02 -2.3154996d-02 6.5338899d-03 5 1.3296443d-01 -7.1229364d-02 2.0267514d-02 6 2.7975943d-01 -1.5000539d-01 4.2453889d-02 7 3.8005286d-01 -1.9101276d-01 5.3891870d-02 8 2.7345881d-01 -2.5162044d-02 -1.9196909d-03 9 8.1896399d-02 3.2633080d-01 -1.1412473d-01 10 6.8165478d-03 4.8780204d-01 -1.7182944d-01 11 6.8819741d-04 2.7124715d-01 -1.9924462d-02 12 -5.7522770d-05 4.4507981d-02 2.9493625d-01 13 3.4618594d-05 5.8392139d-04 4.4746058d-01 14 -2.6021543d-05 8.5299766d-04 3.5421012d-01 15 2.0474897d-06 8.9205219d-06 1.3841505d-01 *** Small Component *** 16 1.3956537d-04 -7.1755176d-05 2.0308358d-05 17 7.8477768d-04 -4.0305588d-04 1.1325246d-04 18 2.9748761d-03 -1.5428823d-03 4.3662254d-04 19 8.3504917d-03 -4.3675211d-03 1.2319763d-03 20 1.7585460d-02 -9.4056139d-03 2.6756351d-03 21 2.6398387d-02 -1.4136393d-02 3.9999539d-03 22 2.5891445d-02 -1.3004024d-02 3.6687708d-03 23 1.3559388d-02 -1.2618229d-03 -8.9317521d-05 24 2.9387094d-03 1.1682861d-02 -4.0849255d-03 25 1.7553943d-04 1.2515456d-02 -4.4078139d-03 26 1.2351589d-05 4.9343541d-03 -3.6295018d-04 27 -6.3530955d-07 5.5134572d-04 3.6526650d-03 28 2.5126387d-07 4.8387855d-06 3.6869152d-03 29 -1.2389183d-07 4.4883463d-06 1.8680690d-03 30 2.5239010d-09 3.1768408d-08 4.4331676d-04 4F- -3.4185622d+00 ------------ *** Large Component *** 1 3.5476944d-04 2 3.2564033d-03 3 1.8175690d-02 4 6.5458145d-02 5 1.6677059d-01 6 2.8869447d-01 7 3.4672728d-01 8 2.8534455d-01 9 1.4191210d-01 10 3.0944361d-02 *** Small Component *** 11 9.8447357d-05 12 5.9590570d-04 13 2.2420218d-03 14 5.6167046d-03 15 1.0122090d-02 16 1.2541014d-02 17 1.0748373d-02 18 6.2502852d-03 19 2.1419547d-03 20 3.0231342d-04 4F+ -3.2845377d+00 ------------ *** Large Component *** 1 3.6975540d-04 2 3.6042780d-03 3 1.9948940d-02 4 6.9938020d-02 5 1.7321464d-01 6 2.9159839d-01 7 3.4408903d-01 8 2.7893513d-01 9 1.3683499d-01 10 2.9359834d-02 *** Small Component *** 11 1.0983785d-04 12 6.5279306d-04 13 2.3956501d-03 14 5.8173350d-03 15 1.0210039d-02 16 1.2313272d-02 17 1.0381443d-02 18 5.9560560d-03 19 2.0136065d-03 20 2.7934752d-04 * Radial Moments Sym Orb S+ 1 2.16939d+04 9.38899d+01 1.71500d-02 4.06166d-04 1.22842d-05 4.52635d-07 2 3.04594d+03 2.30448d+01 7.16586d-02 6.13974d-03 6.00502d-04 6.62001d-05 3 6.94197d+02 8.47337d+00 1.86205d-01 3.98037d-02 9.36379d-03 2.40171d-03 4 1.73528d+02 3.55785d+00 4.14995d-01 1.94432d-01 9.91782d-02 5.46177d-02 5 3.22310d+01 1.39713d+00 9.68637d-01 1.05379d+00 1.25650d+00 1.63550d+00 6 2.51455d+00 4.05943d-01 3.13741d+00 1.13801d+01 4.69384d+01 2.18020d+02 P- 1 9.56889d+02 2.29598d+01 5.91412d-02 4.36749d-03 3.85922d-04 3.97238d-05 2 2.22518d+02 8.37256d+00 1.76718d-01 3.64479d-02 8.36213d-03 2.11201d-03 3 5.47491d+01 3.44582d+00 4.18483d-01 1.99300d-01 1.03952d-01 5.88980d-02 4 9.24874d+00 1.27433d+00 1.05038d+00 1.24797d+00 1.63774d+00 2.36067d+00 P+ 1 4.85780d+02 1.88509d+01 6.75302d-02 5.55373d-03 5.39668d-04 6.06137d-05 2 1.14968d+02 7.30911d+00 1.92035d-01 4.28363d-02 1.06078d-02 2.88625d-03 3 2.87386d+01 3.09473d+00 4.50532d-01 2.30750d-01 1.29442d-01 7.88988d-02 4 4.81225d+00 1.14734d+00 1.14624d+00 1.48978d+00 2.14993d+00 3.43544d+00 D- 1 6.47619d+01 7.18668d+00 1.67720d-01 3.30404d-02 7.50435d-03 1.93778d-03 2 1.50946d+01 2.88422d+00 4.61242d-01 2.46090d-01 1.46495d-01 9.65630d-02 3 1.59720d+00 8.22421d-01 1.60924d+00 3.10237d+00 7.08110d+00 1.90247d+01 D+ 1 5.94837d+01 6.94189d+00 1.72413d-01 3.47871d-02 8.07521d-03 2.12840d-03 2 1.38406d+01 2.79876d+00 4.72241d-01 2.57749d-01 1.56952d-01 1.05831d-01 3 1.39957d+00 7.81305d-01 1.69459d+00 3.46300d+00 8.44232d+00 2.43935d+01 F- 1 7.26628d+00 2.41340d+00 5.08863d-01 3.13969d-01 2.32247d-01 2.03787d-01 F+ 1 7.05495d+00 2.37997d+00 5.15789d-01 3.22625d-01 2.42062d-01 2.15622d-01 ========================================================================================= Gold [Xe]6s(1)5d(10)4f(14) Nuclear Charge = 79.0000000000 Atomic Mass = 197.0000000000 Nuclear Radius = 1.325788d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 5 4 4 3 3 1 1 Open Shells 1 0 0 0 0 0 0 Conf Weight Open Shell Occupation Numbers 1 1.00000000 1.0 0.0 0.0 0.0 0.0 0.0 0.0 * Energies Total Energy = -1.903554901656596d+04 Mass Energy = -1.902862028476708d+04 Kinetic Energy = 4.087515014461578d+04 Potential Energy = -4.088207887641466d+04 Correction to Virial = 6.926885837370181d+00 Virials -/ = 1.000169509635423d+00 -(CORR )/ = -1.694644744511750d-04 -[+(CORR )]/ = 1.000000045160972d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.1605579770d+07 1.0000000000d+00 1.0000000000d+00 2 9.6727390683d+06 1.0000000000d+00 1.0000000000d+00 3 3.0536296038d+06 1.0000000000d+00 1.0000000000d+00 4 1.0695364174d+06 1.0000000000d+00 1.0000000000d+00 5 4.0651452979d+05 1.0000000000d+00 1.0000000000d+00 6 1.6211864695d+05 1.0000000000d+00 1.0000000000d+00 7 6.7486152166d+04 1.0000000000d+00 1.0000000000d+00 8 2.9112842287d+04 1.0000000000d+00 1.0000000000d+00 9 1.2979814470d+04 1.0000000000d+00 1.0000000000d+00 10 5.9609580661d+03 1.0000000000d+00 1.0000000000d+00 11 2.8130093456d+03 1.0000000000d+00 1.0000000000d+00 12 1.3606799522d+03 1.0000000000d+00 1.0000000000d+00 13 6.7156747607d+02 1.0000000000d+00 1.0000000000d+00 14 3.2730237672d+02 1.0000000000d+00 1.0000000000d+00 15 1.6850158045d+02 1.0000000000d+00 1.0000000000d+00 16 8.8122599402d+01 1.0000000000d+00 1.0000000000d+00 17 4.3718443628d+01 1.0000000000d+00 1.0000000000d+00 18 2.3576089809d+01 1.0000000000d+00 1.0000000000d+00 19 1.1708583469d+01 1.0000000000d+00 1.0000000000d+00 20 6.1770946223d+00 1.0000000000d+00 1.0000000000d+00 21 3.0873167048d+00 1.0000000000d+00 1.0000000000d+00 22 1.5010254849d+00 1.0000000000d+00 1.0000000000d+00 23 6.6712404885d-01 1.0000000000d+00 1.0000000000d+00 24 1.4312128409d-01 1.0000000000d+00 1.0000000000d+00 25 5.0247052365d-02 1.0000000000d+00 1.0000000000d+00 P- 1 1.3797277334d+07 1.0000000000d+00 1.0000000000d+00 2 2.4007456208d+06 1.0000000000d+00 1.0000000000d+00 3 5.3886644425d+05 1.0000000000d+00 1.0000000000d+00 4 1.4137026930d+05 1.0000000000d+00 1.0000000000d+00 5 4.1746131196d+04 1.0000000000d+00 1.0000000000d+00 6 1.3631666848d+04 1.0000000000d+00 1.0000000000d+00 7 4.8856303672d+03 1.0000000000d+00 1.0000000000d+00 8 1.9059577131d+03 1.0000000000d+00 1.0000000000d+00 9 8.0018853635d+02 1.0000000000d+00 1.0000000000d+00 10 3.5585806146d+02 1.0000000000d+00 1.0000000000d+00 11 1.6522373813d+02 1.0000000000d+00 1.0000000000d+00 12 7.6759747317d+01 1.0000000000d+00 1.0000000000d+00 13 3.7424792534d+01 1.0000000000d+00 1.0000000000d+00 14 1.8048062957d+01 1.0000000000d+00 1.0000000000d+00 15 8.6901006161d+00 1.0000000000d+00 1.0000000000d+00 16 4.1423099724d+00 1.0000000000d+00 1.0000000000d+00 17 1.6512721262d+00 1.0000000000d+00 1.0000000000d+00 18 6.2642002548d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 4.7425715819d+05 1.0000000000d+00 1.0000000000d+00 2 9.8556431701d+04 1.0000000000d+00 1.0000000000d+00 3 2.8995379114d+04 1.0000000000d+00 1.0000000000d+00 4 1.0261467744d+04 1.0000000000d+00 1.0000000000d+00 5 4.0931321014d+03 1.0000000000d+00 1.0000000000d+00 6 1.7771643942d+03 1.0000000000d+00 1.0000000000d+00 7 8.2264153302d+02 1.0000000000d+00 1.0000000000d+00 8 3.9976373729d+02 1.0000000000d+00 1.0000000000d+00 9 2.0183751239d+02 1.0000000000d+00 1.0000000000d+00 10 1.0444594368d+02 1.0000000000d+00 1.0000000000d+00 11 5.4093335426d+01 1.0000000000d+00 1.0000000000d+00 12 2.8855203080d+01 1.0000000000d+00 1.0000000000d+00 13 1.5205201944d+01 1.0000000000d+00 1.0000000000d+00 14 7.8567403970d+00 1.0000000000d+00 1.0000000000d+00 15 4.0382974992d+00 1.0000000000d+00 1.0000000000d+00 16 1.8577285040d+00 1.0000000000d+00 1.0000000000d+00 17 8.4545615537d-01 1.0000000000d+00 1.0000000000d+00 18 3.4173135414d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.8278510096d+04 1.0000000000d+00 1.0000000000d+00 2 4.4706200399d+03 1.0000000000d+00 1.0000000000d+00 3 1.5144094076d+03 1.0000000000d+00 1.0000000000d+00 4 6.1093082595d+02 1.0000000000d+00 1.0000000000d+00 5 2.7383255808d+02 1.0000000000d+00 1.0000000000d+00 6 1.3164562058d+02 1.0000000000d+00 1.0000000000d+00 7 6.5976943413d+01 1.0000000000d+00 1.0000000000d+00 8 3.4031143139d+01 1.0000000000d+00 1.0000000000d+00 9 1.7550584067d+01 1.0000000000d+00 1.0000000000d+00 10 8.8923290638d+00 1.0000000000d+00 1.0000000000d+00 11 4.4353924050d+00 1.0000000000d+00 1.0000000000d+00 12 2.0637884921d+00 1.0000000000d+00 1.0000000000d+00 13 9.2569248065d-01 1.0000000000d+00 1.0000000000d+00 14 3.8336500023d-01 1.0000000000d+00 1.0000000000d+00 15 1.4186637980d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 8.3479444285d+03 1.0000000000d+00 1.0000000000d+00 2 2.4362226354d+03 1.0000000000d+00 1.0000000000d+00 3 9.2857390369d+02 1.0000000000d+00 1.0000000000d+00 4 4.0583875080d+02 1.0000000000d+00 1.0000000000d+00 5 1.9252368820d+02 1.0000000000d+00 1.0000000000d+00 6 9.6340426197d+01 1.0000000000d+00 1.0000000000d+00 7 4.9779523017d+01 1.0000000000d+00 1.0000000000d+00 8 2.6220643026d+01 1.0000000000d+00 1.0000000000d+00 9 1.3709458206d+01 1.0000000000d+00 1.0000000000d+00 10 7.0469640849d+00 1.0000000000d+00 1.0000000000d+00 11 3.5606343044d+00 1.0000000000d+00 1.0000000000d+00 12 1.6757017980d+00 1.0000000000d+00 1.0000000000d+00 13 7.4888654158d-01 1.0000000000d+00 1.0000000000d+00 14 3.1052194641d-01 1.0000000000d+00 1.0000000000d+00 15 1.1627193232d-01 1.0000000000d+00 1.0000000000d+00 F- 1 9.4589178159d+02 1.0000000000d+00 1.0000000000d+00 2 3.1578854440d+02 1.0000000000d+00 1.0000000000d+00 3 1.3268785220d+02 1.0000000000d+00 1.0000000000d+00 4 6.2223118598d+01 1.0000000000d+00 1.0000000000d+00 5 3.0855599316d+01 1.0000000000d+00 1.0000000000d+00 6 1.5792488836d+01 1.0000000000d+00 1.0000000000d+00 7 8.0826143318d+00 1.0000000000d+00 1.0000000000d+00 8 4.0742889630d+00 1.0000000000d+00 1.0000000000d+00 9 1.9564233614d+00 1.0000000000d+00 1.0000000000d+00 10 8.2940674896d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 8.1327934132d+02 1.0000000000d+00 1.0000000000d+00 2 2.8340111932d+02 1.0000000000d+00 1.0000000000d+00 3 1.2159818447d+02 1.0000000000d+00 1.0000000000d+00 4 5.7725650017d+01 1.0000000000d+00 1.0000000000d+00 5 2.8908324842d+01 1.0000000000d+00 1.0000000000d+00 6 1.4856066540d+01 1.0000000000d+00 1.0000000000d+00 7 7.6204130282d+00 1.0000000000d+00 1.0000000000d+00 8 3.8472147047d+00 1.0000000000d+00 1.0000000000d+00 9 1.8485129134d+00 1.0000000000d+00 1.0000000000d+00 10 7.8043248662d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.9861241d+03 -5.3218727d+02 -1.2808818d+02 -2.9138860d+01 -4.6836867d+00 -2.9119748d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 3.1628832d-04 -1.2292337d-04 5.8878931d-05 -2.9418437d-05 -1.2700843d-05 -3.4803034d-06 2 7.1600984d-04 -2.7968256d-04 1.3408810d-04 -6.7004628d-05 -2.8924122d-05 -7.9266710d-06 3 1.5029720d-03 -5.9025160d-04 2.8318255d-04 -1.4155527d-04 -6.1127636d-05 -1.6749387d-05 4 2.9651198d-03 -1.1747371d-03 5.6454433d-04 -2.8224241d-04 -1.2183182d-04 -3.3391940d-05 5 5.9050470d-03 -2.3634277d-03 1.1371923d-03 -5.6892085d-04 -2.4577694d-04 -6.7337994d-05 6 1.1767509d-02 -4.7757899d-03 2.3043433d-03 -1.1529801d-03 -4.9765141d-04 -1.3642512d-04 7 2.3615940d-02 -9.7413074d-03 4.7088061d-03 -2.3588707d-03 -1.0197368d-03 -2.7934021d-04 8 4.7126752d-02 -1.9886657d-02 9.6594725d-03 -4.8395958d-03 -2.0885834d-03 -5.7275506d-04 9 9.1499656d-02 -3.9882399d-02 1.9451404d-02 -9.7688951d-03 -4.2282276d-03 -1.1579373d-03 10 1.6522244d-01 -7.6254019d-02 3.7644160d-02 -1.8925972d-02 -8.1676603d-03 -2.2413144d-03 11 2.5605111d-01 -1.3027975d-01 6.5304981d-02 -3.3048174d-02 -1.4350228d-02 -3.9278119d-03 12 2.9307372d-01 -1.7424080d-01 9.0492742d-02 -4.5985192d-02 -1.9836571d-02 -5.4558998d-03 13 1.9189775d-01 -1.0156947d-01 5.0477218d-02 -2.5781600d-02 -1.1419724d-02 -3.0937804d-03 14 4.3967793d-02 2.2432824d-01 -1.7136534d-01 9.6863052d-02 4.3657460d-02 1.1928215d-02 15 -7.4805434d-04 5.3507543d-01 -5.2305463d-01 3.1022934d-01 1.3824882d-01 3.8366033d-02 16 1.1624477d-03 3.5184673d-01 -3.8359926d-01 2.5236971d-01 1.2014468d-01 3.2889182d-02 17 -7.4634186d-04 5.2798614d-02 5.5428587d-01 -5.5227511d-01 -2.9033342d-01 -8.0934673d-02 18 4.5259484d-04 -3.3046279d-03 7.2339604d-01 -9.5614629d-01 -5.1040981d-01 -1.4731316d-01 19 -2.7551693d-04 1.5685567d-03 1.4504618d-01 3.0516173d-01 2.1562443d-01 6.7680571d-02 20 1.7548507d-04 -9.9381389d-04 -5.0383660d-03 9.8685531d-01 1.0069226d+00 3.1612620d-01 21 -8.6870141d-05 4.2493597d-04 3.6107164d-03 2.3939553d-01 1.9900696d-01 7.3352494d-02 22 3.6153573d-05 -1.6501662d-04 -1.3171634d-03 1.4326196d-03 -9.6842044d-01 -4.6305954d-01 23 -1.0480537d-05 5.0358847d-05 2.8440230d-04 1.6529960d-03 -4.9181779d-01 -2.8036897d-01 24 2.0885509d-06 -9.6529799d-06 -6.1868474d-05 -1.2896751d-04 -1.4736655d-02 6.0893391d-01 25 -7.7090970d-07 3.5433068d-06 2.2996110d-05 4.2108809d-05 2.5273808d-03 5.8183672d-01 *** Small Component *** 26 4.1217251d-04 -1.5965507d-04 7.6421886d-05 -3.8182177d-05 -1.6487709d-05 -4.5173942d-06 27 1.2670186d-03 -4.9098996d-04 2.3512372d-04 -1.1744377d-04 -5.0680429d-05 -1.3890776d-05 28 2.4257452d-03 -9.4059228d-04 4.5024513d-04 -2.2498673d-04 -9.7180016d-05 -2.6622102d-05 29 4.6107987d-03 -1.7903380d-03 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-2.4737519d+01 -3.1880095d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.5195859d-04 -7.7050543d-05 -3.8222703d-05 -1.5481975d-05 2 4.4926146d-04 -2.2785898d-04 -1.1304720d-04 -4.5784536d-05 3 1.1275620d-03 -5.7210671d-04 -2.8383680d-04 -1.1498570d-04 4 2.6526093d-03 -1.3479866d-03 -6.6915136d-04 -2.7096463d-04 5 6.2064084d-03 -3.1625211d-03 -1.5702785d-03 -6.3661082d-04 6 1.5068850d-02 -7.7392577d-03 -3.8527750d-03 -1.5596776d-03 7 3.8594793d-02 -2.0058413d-02 -1.0001647d-02 -4.0639392d-03 8 9.8936466d-02 -5.2822608d-02 -2.6556223d-02 -1.0757425d-02 9 2.2408170d-01 -1.2420952d-01 -6.2864471d-02 -2.5684501d-02 10 3.7122986d-01 -2.1695045d-01 -1.1181880d-01 -4.5353070d-02 11 3.4147148d-01 -1.5172505d-01 -6.8503388d-02 -2.7953999d-02 12 1.1009017d-01 2.9541247d-01 2.3126407d-01 1.0575811d-01 13 6.4434239d-04 6.0532238d-01 4.9975513d-01 2.2057452d-01 14 2.5984780d-03 2.3203322d-01 -1.1242328d-01 -8.4519769d-02 15 -1.4925066d-03 8.0396709d-03 -7.4194258d-01 -5.2128334d-01 16 6.2723806d-04 2.7713093d-03 -3.2325421d-01 -6.9643225d-02 17 -2.1462295d-04 -8.2056941d-04 -1.4192711d-02 7.7507768d-01 18 6.1756209d-05 1.9018429d-04 2.7685803d-05 3.9763353d-01 *** Small Component *** 19 5.1779746d-05 -2.6266236d-05 -1.3027262d-05 -5.2809120d-06 20 1.6863368d-04 -8.5718571d-05 -4.2568179d-05 -1.7223098d-05 21 4.4330051d-04 -2.2548534d-04 -1.1187038d-04 -4.5391805d-05 22 1.1010960d-03 -5.6273763d-04 -2.7989929d-04 -1.1318938d-04 23 2.6783433d-03 -1.3722755d-03 -6.8180968d-04 -2.7693583d-04 24 6.3383154d-03 -3.2771404d-03 -1.6347816d-03 -6.6115785d-04 25 1.4179652d-02 -7.4006233d-03 -3.6923493d-03 -1.5019616d-03 26 2.8374999d-02 -1.5201639d-02 -7.6498962d-03 -3.0976698d-03 27 4.6680258d-02 -2.5957919d-02 -1.3144686d-02 -5.3730281d-03 28 5.4331190d-02 -3.1933921d-02 -1.6481144d-02 -6.6850598d-03 29 3.4486598d-02 -1.5545306d-02 -7.0578023d-03 -2.8852823d-03 30 7.0734990d-03 2.1094422d-02 1.6428531d-02 7.5069361d-03 31 -4.3025200d-04 3.0252359d-02 2.4936904d-02 1.1005617d-02 32 -2.1568736d-04 8.0682441d-03 -3.8393735d-03 -2.8978275d-03 33 -1.8033118d-04 1.9587339d-04 -1.7823057d-02 -1.2523456d-02 34 -1.1159064d-04 4.8197678d-05 -5.3505895d-03 -1.1532621d-03 35 -4.9318247d-05 -7.9083000d-06 -1.4097543d-04 8.1271912d-03 36 -4.9884172d-05 2.0445584d-06 8.4910283d-06 2.5691134d-03 2P+ 3P+ 4P+ 5P+ -4.4170407d+02 -1.0273137d+02 -2.1067283d+01 -2.5582106d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.1075083d-05 -2.1569293d-05 -1.0740499d-05 -4.2371565d-06 2 2.6012036d-04 -1.3698705d-04 -6.8296623d-05 -2.7021389d-05 3 1.2762086d-03 -6.7522472d-04 -3.3679693d-04 -1.3285176d-04 4 5.2988190d-03 -2.8177163d-03 -1.4081656d-03 -5.5761738d-04 5 1.9036973d-02 -1.0238892d-02 -5.1269376d-03 -2.0235248d-03 6 5.8675700d-02 -3.2184460d-02 -1.6207156d-02 -6.4307596d-03 7 1.4866469d-01 -8.4583989d-02 -4.2933193d-02 -1.6985826d-02 8 2.8594277d-01 -1.7102592d-01 -8.8101952d-02 -3.5185732d-02 9 3.6037320d-01 -2.2028056d-01 -1.1360920d-01 -4.4883977d-02 10 2.3690228d-01 -3.6919750d-02 8.6592582d-04 1.4526976d-03 11 5.5784995d-02 3.9777160d-01 3.1499094d-01 1.3945444d-01 12 1.1939585d-03 5.1975985d-01 4.3145433d-01 1.8513362d-01 13 5.4816263d-04 1.8964731d-01 -1.4155837d-01 -9.5282368d-02 14 -3.8561132d-04 1.4264415d-02 -6.6366445d-01 -4.3940251d-01 15 1.2837950d-04 1.3376894d-03 -3.7811354d-01 -2.0989205d-01 16 -5.2732082d-05 -3.6579699d-04 -4.0244929d-02 5.1503493d-01 17 2.4261372d-05 8.6195129d-05 5.7597282d-04 5.8494426d-01 18 -4.9130589d-06 -3.9639958d-05 -4.2267505d-04 1.4698721d-01 *** Small Component *** 19 6.8549682d-05 -3.5860452d-05 -1.7835548d-05 -7.0241611d-06 20 3.3171224d-04 -1.7348551d-04 -8.6368712d-05 -3.4193763d-05 21 1.1764398d-03 -6.1719282d-04 -3.0719960d-04 -1.2104576d-04 22 3.4545801d-03 -1.8191573d-03 -9.0711141d-04 -3.5916560d-04 23 8.7001766d-03 -4.6327965d-03 -2.3142819d-03 -9.1272990d-04 24 1.8820222d-02 -1.0222113d-02 -5.1359878d-03 -2.0371550d-03 25 3.3670975d-02 -1.8985810d-02 -9.6171694d-03 -3.8028891d-03 26 4.6117592d-02 -2.7369720d-02 -1.4075678d-02 -5.6197204d-03 27 4.1806739d-02 -2.5409398d-02 -1.3094569d-02 -5.1725681d-03 28 1.9891150d-02 -3.1930626d-03 -1.6574197d-05 8.2800922d-05 29 3.3798410d-03 2.3796698d-02 1.8812224d-02 8.3261122d-03 30 5.2870075d-05 2.2806119d-02 1.8908182d-02 8.1127876d-03 31 1.7576652d-05 6.0455345d-03 -4.4875100d-03 -3.0206784d-03 32 -8.8611748d-06 3.2742162d-04 -1.5177043d-02 -1.0044806d-02 33 2.1105728d-06 2.1714336d-05 -6.2021585d-03 -3.4425605d-03 34 -5.8452638d-07 -3.9672832d-06 -4.4767140d-04 5.7269081d-03 35 1.8031483d-07 6.0359077d-07 4.2941704d-06 4.3883241d-03 36 -2.2723563d-08 -1.7708493d-07 -2.0083137d-06 7.0107243d-04 3D- 4D- 5D- -8.5956311d+01 -1.3865650d+01 -4.9279243d-01 ------------ ------------ ------------ *** Large Component *** 1 2.0640534d-04 -1.0690925d-04 3.2120350d-05 2 1.2854167d-03 -6.6601266d-04 1.9942940d-04 3 6.7993496d-03 -3.5530334d-03 1.0699503d-03 4 2.9345147d-02 -1.5422056d-02 4.6289030d-03 5 9.7408557d-02 -5.2221759d-02 1.5801598d-02 6 2.3510981d-01 -1.2725371d-01 3.8360648d-02 7 3.7398741d-01 -1.9669634d-01 5.9503305d-02 8 3.3223886d-01 -1.0254922d-01 2.4556340d-02 9 1.2684842d-01 2.4889860d-01 -9.6458727d-02 10 1.4045835d-02 5.0121281d-01 -1.8958383d-01 11 9.5529627d-04 3.3614066d-01 -7.0518224d-02 12 -7.0177071d-05 6.6746908d-02 2.7233102d-01 13 6.7683936d-05 5.9403863d-04 4.6178680d-01 14 -2.7836326d-05 7.7954628d-04 3.6752556d-01 15 8.0345967d-06 -1.9647264d-04 1.3914850d-01 *** Small Component *** 16 8.2550837d-05 -4.2903621d-05 1.2932912d-05 17 4.9332835d-04 -2.5561518d-04 7.6447460d-05 18 2.0328643d-03 -1.0630587d-03 3.2032289d-04 19 6.3313283d-03 -3.3275974d-03 9.9858499d-04 20 1.4871063d-02 -7.9741266d-03 2.4131576d-03 21 2.5502214d-02 -1.3810412d-02 4.1633425d-03 22 2.9037839d-02 -1.5289345d-02 4.6263481d-03 23 1.8601967d-02 -5.7631465d-03 1.3826205d-03 24 5.0815322d-03 1.0040881d-02 -3.8904797d-03 25 3.8046899d-04 1.4416030d-02 -5.4529028d-03 26 8.3720648d-06 6.8296532d-03 -1.4340015d-03 27 -5.5904082d-06 9.2350840d-04 3.7755132d-03 28 -1.1603831d-06 4.5548278d-06 4.2885626d-03 29 -8.0974587d-07 4.3234670d-06 2.1965707d-03 30 -2.3316878d-07 -8.5519071d-07 5.0588215d-04 3D+ 4D+ 5D+ -8.2737685d+01 -1.3171575d+01 -4.2807962d-01 ------------ ------------ ------------ *** Large Component *** 1 2.1306899d-04 -1.1053144d-04 -3.2153405d-05 2 1.9527423d-03 -1.0134055d-03 -2.9335557d-04 3 1.1326556d-02 -5.9313217d-03 -1.7268285d-03 4 4.6600510d-02 -2.4629456d-02 -7.1557959d-03 5 1.3918039d-01 -7.5178860d-02 -2.2007674d-02 6 2.8854664d-01 -1.5585120d-01 -4.5417078d-02 7 3.8184725d-01 -1.9105389d-01 -5.5238438d-02 8 2.6252123d-01 -6.8204481d-03 8.4428145d-03 9 7.3700030d-02 3.4765434d-01 1.2555270d-01 10 5.6088724d-03 4.8406021d-01 1.7581154d-01 11 6.2226349d-04 2.4932709d-01 9.5365175d-04 12 -6.0972879d-05 3.7629335d-02 -3.1634085d-01 13 4.2280296d-05 3.8522193d-04 -4.4571789d-01 14 -1.7264299d-05 3.4513268d-04 -3.3631222d-01 15 4.9214822d-06 -7.8714580d-05 -1.2450088d-01 *** Small Component *** 16 1.4809537d-04 -7.6689933d-05 -2.2314880d-05 17 8.3144162d-04 -4.3046966d-04 -1.2453190d-04 18 3.1481164d-03 -1.6452089d-03 -4.7885705d-04 19 8.8100449d-03 -4.6473486d-03 -1.3497236d-03 20 1.8404343d-02 -9.9249437d-03 -2.9046712d-03 21 2.7203725d-02 -1.4674106d-02 -4.2752694d-03 22 2.5980233d-02 -1.2990572d-02 -3.7558121d-03 23 1.2991428d-02 -3.5422639d-04 4.1073165d-04 24 2.6380634d-03 1.2415817d-02 4.4829131d-03 25 1.4435247d-04 1.2404010d-02 4.5043403d-03 26 1.1151927d-05 4.5429782d-03 1.8063752d-05 27 -6.7532583d-07 4.7029176d-04 -3.9527967d-03 28 3.1501764d-07 3.2506566d-06 -3.7234559d-03 29 -7.7828716d-08 1.8443848d-06 -1.8091512d-03 30 1.1652735d-08 -2.5535687d-07 -4.0982291d-04 4F- -3.8671177d+00 ------------ *** Large Component *** 1 4.0332618d-04 2 3.7117075d-03 3 2.0376891d-02 4 7.1636652d-02 5 1.7718965d-01 6 2.9614139d-01 7 3.4472783d-01 8 2.7276158d-01 9 1.2856524d-01 10 2.5969285d-02 *** Small Component *** 11 1.1166900d-04 12 6.7488884d-04 13 2.4967003d-03 14 6.1089410d-03 15 1.0710816d-02 16 1.2846355d-02 17 1.0712986d-02 18 6.0216569d-03 19 1.9670065d-03 20 2.5841964d-04 4F+ -3.7198124d+00 ------------ *** Large Component *** 1 4.2972308d-04 2 4.1049095d-03 3 2.2233004d-02 4 7.6348720d-02 5 1.8378015d-01 6 2.9948244d-01 7 3.4295690d-01 8 2.6549080d-01 9 1.2243337d-01 10 2.4272456d-02 *** Small Component *** 11 1.2633953d-04 12 7.3723179d-04 13 2.6524929d-03 14 6.3151895d-03 15 1.0791732d-02 16 1.2624156d-02 17 1.0359773d-02 18 5.6999380d-03 19 1.8221581d-03 20 2.3473810d-04 * Radial Moments Sym Orb S+ 1 2.26751d+04 9.56779d+01 1.68673d-02 3.93286d-04 1.17172d-05 4.25427d-07 2 3.20939d+03 2.35304d+01 7.04244d-02 5.93346d-03 5.70773d-04 6.18929d-05 3 7.33592d+02 8.65001d+00 1.82957d-01 3.84354d-02 8.88607d-03 2.23983d-03 4 1.84510d+02 3.63818d+00 4.06914d-01 1.86931d-01 9.34700d-02 5.04411d-02 5 3.49717d+01 1.43943d+00 9.42949d-01 9.98448d-01 1.15802d+00 1.46504d+00 6 2.72807d+00 4.17217d-01 3.05936d+00 1.08368d+01 4.37122d+01 1.98806d+02 P- 1 1.00823d+03 2.34439d+01 5.80588d-02 4.21290d-03 3.65940d-04 3.70364d-05 2 2.35367d+02 8.54875d+00 1.73520d-01 3.51509d-02 7.92107d-03 1.96496d-03 3 5.83074d+01 3.52638d+00 4.09889d-01 1.91192d-01 9.76366d-02 5.41364d-02 4 1.00818d+01 1.31655d+00 1.01957d+00 1.17555d+00 1.49629d+00 2.09107d+00 P+ 1 5.00181d+02 1.91256d+01 6.65686d-02 5.39697d-03 5.16998d-04 5.72429d-05 2 1.18848d+02 7.42938d+00 1.89033d-01 4.15120d-02 1.01196d-02 2.71014d-03 3 2.99310d+01 3.15669d+00 4.42114d-01 2.22185d-01 1.22248d-01 7.30484d-02 4 5.13302d+00 1.18244d+00 1.11435d+00 1.40755d+00 1.97259d+00 3.05866d+00 D- 1 6.69801d+01 7.30775d+00 1.64943d-01 3.19528d-02 7.13574d-03 1.81145d-03 2 1.57811d+01 2.94941d+00 4.51112d-01 2.35251d-01 1.36715d-01 8.78277d-02 3 1.75314d+00 8.61555d-01 1.53521d+00 2.81487d+00 6.09335d+00 1.55054d+01 D+ 1 6.13730d+01 7.05200d+00 1.69687d-01 3.36891d-02 7.69372d-03 1.99463d-03 2 1.44390d+01 2.86015d+00 4.62060d-01 2.46583d-01 1.46626d-01 9.63738d-02 3 1.53099d+00 8.17566d-01 1.61816d+00 3.14884d+00 7.29243d+00 2.00008d+01 F- 1 7.68166d+00 2.48545d+00 4.92238d-01 2.92572d-01 2.07605d-01 1.74062d-01 F+ 1 7.45618d+00 2.45090d+00 4.98885d-01 3.00528d-01 2.16212d-01 1.83931d-01 ========================================================================================== Mercury [Xe]6s(2)4f(14)5d(10) Nuclear Charge = 80.0000000000 Atomic Mass = 202.0000000000 Nuclear Radius = 1.335744d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 3 3 1 1 Open Shells 0 0 0 0 0 0 0 * Energies Total Energy = -1.964884469009954d+04 Mass Energy = -1.964114286892360d+04 Kinetic Energy = 4.228489459776376d+04 Potential Energy = -4.229259641893971d+04 Correction to Virial = 7.699264881328985d+00 Virials -/ = 1.000182141193663d+00 -(CORR )/ = -1.820807395777726d-04 -[+(CORR )]/ = 1.000000060454085d+00 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 4.1041171857d+07 1.0000000000d+00 1.0000000000d+00 2 9.5411000263d+06 1.0000000000d+00 1.0000000000d+00 3 3.0145027857d+06 1.0000000000d+00 1.0000000000d+00 4 1.0575360677d+06 1.0000000000d+00 1.0000000000d+00 5 4.0301564777d+05 1.0000000000d+00 1.0000000000d+00 6 1.6117013718d+05 1.0000000000d+00 1.0000000000d+00 7 6.7238966443d+04 1.0000000000d+00 1.0000000000d+00 8 2.9039934734d+04 1.0000000000d+00 1.0000000000d+00 9 1.2951530068d+04 1.0000000000d+00 1.0000000000d+00 10 5.9469212850d+03 1.0000000000d+00 1.0000000000d+00 11 2.8051714705d+03 1.0000000000d+00 1.0000000000d+00 12 1.3562590415d+03 1.0000000000d+00 1.0000000000d+00 13 6.6943593631d+02 1.0000000000d+00 1.0000000000d+00 14 3.2583521584d+02 1.0000000000d+00 1.0000000000d+00 15 1.6745684565d+02 1.0000000000d+00 1.0000000000d+00 16 8.7649797617d+01 1.0000000000d+00 1.0000000000d+00 17 4.3734072013d+01 1.0000000000d+00 1.0000000000d+00 18 2.3442873363d+01 1.0000000000d+00 1.0000000000d+00 19 1.1422794325d+01 1.0000000000d+00 1.0000000000d+00 20 5.9903409392d+00 1.0000000000d+00 1.0000000000d+00 21 2.7858693016d+00 1.0000000000d+00 1.0000000000d+00 22 1.4946484644d+00 1.0000000000d+00 1.0000000000d+00 23 6.9078723562d-01 1.0000000000d+00 1.0000000000d+00 24 1.6573022541d-01 1.0000000000d+00 1.0000000000d+00 25 5.7674507274d-02 1.0000000000d+00 1.0000000000d+00 P- 1 1.4586759306d+07 1.0000000000d+00 1.0000000000d+00 2 2.5746141342d+06 1.0000000000d+00 1.0000000000d+00 3 5.8052550455d+05 1.0000000000d+00 1.0000000000d+00 4 1.5246720946d+05 1.0000000000d+00 1.0000000000d+00 5 4.5095717113d+04 1.0000000000d+00 1.0000000000d+00 6 1.4749381794d+04 1.0000000000d+00 1.0000000000d+00 7 5.2825181012d+03 1.0000000000d+00 1.0000000000d+00 8 2.0570976385d+03 1.0000000000d+00 1.0000000000d+00 9 8.6173178391d+02 1.0000000000d+00 1.0000000000d+00 10 3.8233678451d+02 1.0000000000d+00 1.0000000000d+00 11 1.7720262198d+02 1.0000000000d+00 1.0000000000d+00 12 8.2582667569d+01 1.0000000000d+00 1.0000000000d+00 13 4.0305017264d+01 1.0000000000d+00 1.0000000000d+00 14 1.9651807787d+01 1.0000000000d+00 1.0000000000d+00 15 9.4394330937d+00 1.0000000000d+00 1.0000000000d+00 16 4.5318162512d+00 1.0000000000d+00 1.0000000000d+00 17 1.7885469400d+00 1.0000000000d+00 1.0000000000d+00 18 6.8561942968d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 4.6604520747d+05 1.0000000000d+00 1.0000000000d+00 2 9.7075997989d+04 1.0000000000d+00 1.0000000000d+00 3 2.8602637057d+04 1.0000000000d+00 1.0000000000d+00 4 1.0133899569d+04 1.0000000000d+00 1.0000000000d+00 5 4.0483678075d+03 1.0000000000d+00 1.0000000000d+00 6 1.7621939866d+03 1.0000000000d+00 1.0000000000d+00 7 8.1847823520d+02 1.0000000000d+00 1.0000000000d+00 8 3.9929098056d+02 1.0000000000d+00 1.0000000000d+00 9 2.0241171373d+02 1.0000000000d+00 1.0000000000d+00 10 1.0515539613d+02 1.0000000000d+00 1.0000000000d+00 11 5.4710168851d+01 1.0000000000d+00 1.0000000000d+00 12 2.9284510412d+01 1.0000000000d+00 1.0000000000d+00 13 1.5481241178d+01 1.0000000000d+00 1.0000000000d+00 14 8.0351592388d+00 1.0000000000d+00 1.0000000000d+00 15 4.1542179466d+00 1.0000000000d+00 1.0000000000d+00 16 1.9415446712d+00 1.0000000000d+00 1.0000000000d+00 17 8.9130894679d-01 1.0000000000d+00 1.0000000000d+00 18 3.6233335762d-01 1.0000000000d+00 1.0000000000d+00 D- 1 1.9511572429d+04 1.0000000000d+00 1.0000000000d+00 2 4.7595741986d+03 1.0000000000d+00 1.0000000000d+00 3 1.6090765295d+03 1.0000000000d+00 1.0000000000d+00 4 6.4815857894d+02 1.0000000000d+00 1.0000000000d+00 5 2.9056146880d+02 1.0000000000d+00 1.0000000000d+00 6 1.4002415039d+02 1.0000000000d+00 1.0000000000d+00 7 7.0463951913d+01 1.0000000000d+00 1.0000000000d+00 8 3.6516245679d+01 1.0000000000d+00 1.0000000000d+00 9 1.8964961247d+01 1.0000000000d+00 1.0000000000d+00 10 9.6793193474d+00 1.0000000000d+00 1.0000000000d+00 11 4.8733561075d+00 1.0000000000d+00 1.0000000000d+00 12 2.3143837427d+00 1.0000000000d+00 1.0000000000d+00 13 1.0620287045d+00 1.0000000000d+00 1.0000000000d+00 14 4.5244013573d-01 1.0000000000d+00 1.0000000000d+00 15 1.7282026261d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 8.7496828328d+03 1.0000000000d+00 1.0000000000d+00 2 2.5527953550d+03 1.0000000000d+00 1.0000000000d+00 3 9.7364731594d+02 1.0000000000d+00 1.0000000000d+00 4 4.2620249666d+02 1.0000000000d+00 1.0000000000d+00 5 2.0270179521d+02 1.0000000000d+00 1.0000000000d+00 6 1.0182435008d+02 1.0000000000d+00 1.0000000000d+00 7 5.2863995191d+01 1.0000000000d+00 1.0000000000d+00 8 2.8018306113d+01 1.0000000000d+00 1.0000000000d+00 9 1.4778381105d+01 1.0000000000d+00 1.0000000000d+00 10 7.6654119769d+00 1.0000000000d+00 1.0000000000d+00 11 3.9188137362d+00 1.0000000000d+00 1.0000000000d+00 12 1.8837316315d+00 1.0000000000d+00 1.0000000000d+00 13 8.6411374299d-01 1.0000000000d+00 1.0000000000d+00 14 3.7023280249d-01 1.0000000000d+00 1.0000000000d+00 15 1.4371912214d-01 1.0000000000d+00 1.0000000000d+00 F- 1 9.9123781548d+02 1.0000000000d+00 1.0000000000d+00 2 3.3070552519d+02 1.0000000000d+00 1.0000000000d+00 3 1.3923763020d+02 1.0000000000d+00 1.0000000000d+00 4 6.5661710653d+01 1.0000000000d+00 1.0000000000d+00 5 3.2797289205d+01 1.0000000000d+00 1.0000000000d+00 6 1.6930757544d+01 1.0000000000d+00 1.0000000000d+00 7 8.7479385626d+00 1.0000000000d+00 1.0000000000d+00 8 4.4543566330d+00 1.0000000000d+00 1.0000000000d+00 9 2.1634206983d+00 1.0000000000d+00 1.0000000000d+00 10 9.3217884150d-01 1.0000000000d+00 1.0000000000d+00 F+ 1 8.8165843325d+02 1.0000000000d+00 1.0000000000d+00 2 3.0728422282d+02 1.0000000000d+00 1.0000000000d+00 3 1.3243079776d+02 1.0000000000d+00 1.0000000000d+00 4 6.3263626538d+01 1.0000000000d+00 1.0000000000d+00 5 3.1868918575d+01 1.0000000000d+00 1.0000000000d+00 6 1.6504113187d+01 1.0000000000d+00 1.0000000000d+00 7 8.5368325828d+00 1.0000000000d+00 1.0000000000d+00 8 4.3472518520d+00 1.0000000000d+00 1.0000000000d+00 9 2.1068526361d+00 1.0000000000d+00 1.0000000000d+00 10 9.0285211068d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -3.0742234d+03 -5.5024981d+02 -1.3311215d+02 -3.0647408d+01 -5.1023489d+00 -3.2756784d-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large Component *** 1 3.4024233d-04 -1.3286459d-04 6.3746772d-05 -3.1957226d-05 -1.3992179d-05 4.0681526d-06 2 7.6801516d-04 -3.0146717d-04 1.4477692d-04 -7.2586481d-05 -3.1778539d-05 9.2408172d-06 3 1.6053416d-03 -6.3361432d-04 3.0450618d-04 -1.5272881d-04 -6.6884381d-05 1.9444673d-05 4 3.1489934d-03 -1.2541084d-03 6.0374649d-04 -3.0284165d-04 -1.3258547d-04 3.8560431d-05 5 6.2317586d-03 -2.5076887d-03 1.2087507d-03 -6.0680026d-04 -2.6583244d-04 7.7271149d-05 6 1.2341624d-02 -5.0376202d-03 2.4352005d-03 -1.2224623d-03 -5.3519685d-04 1.5569776d-04 7 2.4635935d-02 -1.0223590d-02 4.9512678d-03 -2.4891074d-03 -1.0911057d-03 3.1707460d-04 8 4.8918243d-02 -2.0779544d-02 1.0113739d-02 -5.0836669d-03 -2.2256198d-03 6.4777582d-04 9 9.4463238d-02 -4.1469737d-02 2.0268178d-02 -1.0216909d-02 -4.4834900d-03 1.3023370d-03 10 1.6933387d-01 -7.8802262d-02 3.8997418d-02 -1.9669093d-02 -8.6130774d-03 2.5091660d-03 11 2.5946168d-01 -1.3322324d-01 6.6955373d-02 -3.4024383d-02 -1.4975352d-02 4.3459329d-03 12 2.9097921d-01 -1.7425371d-01 9.0753352d-02 -4.6238881d-02 -2.0252264d-02 5.9193426d-03 13 1.8372333d-01 -9.0387672d-02 4.3718122d-02 -2.2387036d-02 -1.0024688d-02 2.8547279d-03 14 3.9504163d-02 2.4890687d-01 -1.9193026d-01 1.0934951d-01 4.9823937d-02 -1.4410688d-02 15 -8.4582525d-04 5.3960549d-01 -5.3823454d-01 3.2139758d-01 1.4586547d-01 -4.3091109d-02 16 1.0307881d-03 3.2807922d-01 -3.4458067d-01 2.2975279d-01 1.1090088d-01 -3.1952041d-02 17 -6.4930987d-04 4.4419109d-02 6.0716037d-01 -6.2086907d-01 -3.3063523d-01 9.7627240d-02 18 3.7255661d-04 -2.3744366d-03 6.9352243d-01 -9.2016141d-01 -5.0343600d-01 1.5565352d-01 19 -2.1870660d-04 1.0289020d-03 1.2183761d-01 4.3311247d-01 3.2281844d-01 -1.0850046d-01 20 1.3841047d-04 -6.9325966d-04 -6.2903613d-03 9.6461898d-01 1.0432457d+00 -3.5117973d-01 21 -7.6091265d-05 3.2689328d-04 3.7743769d-03 1.7434210d-01 3.2051542d-02 -1.8500360d-02 22 4.0022063d-05 -1.6058455d-04 -1.8199659d-03 -1.0885548d-02 -9.6857211d-01 5.2282792d-01 23 -1.1394473d-05 4.8053427d-05 4.1720933d-04 3.2806103d-03 -4.3488067d-01 2.5518950d-01 24 2.2096458d-06 -8.9556618d-06 -8.4886701d-05 -3.7294416d-04 -1.2715039d-02 -6.4770915d-01 25 -7.5052489d-07 3.0459772d-06 2.8466521d-05 1.2472568d-04 2.2280085d-03 -5.6327356d-01 *** Small Component *** 26 4.3892714d-04 -1.7081883d-04 8.1900727d-05 -4.1057791d-05 -1.7979347d-05 5.2264375d-06 27 1.3464280d-03 -5.2423635d-04 2.5146241d-04 -1.2601653d-04 -5.5155148d-05 1.6041446d-05 28 2.5677466d-03 -1.0003728d-03 4.7965291d-04 -2.4050239d-04 -1.0533972d-04 3.0614955d-05 29 4.8591778d-03 -1.8958791d-03 9.0989517d-04 -4.5593275d-04 -1.9950570d-04 5.8040248d-05 30 8.5258319d-03 -3.3322325d-03 1.5983068d-03 -8.0166255d-04 -3.5122787d-04 1.0205186d-04 31 1.4718951d-02 -5.7775900d-03 2.7763094d-03 -1.3912580d-03 -6.0866273d-04 1.7712107d-04 32 2.4317616d-02 -9.6100407d-03 4.6176282d-03 -2.3176511d-03 -1.0158183d-03 2.9507749d-04 33 3.8595413d-02 -1.5482845d-02 7.4709611d-03 -3.7465559d-03 -1.6389351d-03 4.7710876d-04 34 5.7361187d-02 -2.3644236d-02 1.1445295d-02 -5.7573155d-03 -2.5256702d-03 7.3340430d-04 35 7.7029300d-02 -3.3566983d-02 1.6454957d-02 -8.2793533d-03 -3.6228661d-03 1.0554989d-03 36 8.6605490d-02 -4.1669141d-02 2.0757079d-02 -1.0527253d-02 -4.6317055d-03 1.3438652d-03 37 7.0417164d-02 -3.9714251d-02 2.0546728d-02 -1.0452181d-02 -4.5760325d-03 1.3374620d-03 38 3.1977164d-02 -1.5370430d-02 7.5513913d-03 -3.8807502d-03 -1.7373387d-03 4.9556320d-04 39 4.8627074d-03 2.7820125d-02 -2.1173606d-02 1.2033902d-02 5.4814620d-03 -1.5847753d-03 40 -8.0112828d-05 4.4322092d-02 -4.3749407d-02 2.6071755d-02 1.1826620d-02 -3.4935946d-03 41 6.8947641d-05 1.9607547d-02 -2.0522947d-02 1.3689533d-02 6.6070434d-03 -1.9040578d-03 42 -3.1280278d-05 1.8876282d-03 2.5309828d-02 -2.5815007d-02 -1.3740554d-02 4.0565987d-03 43 1.3696926d-05 -7.8470088d-05 2.1282602d-02 -2.8179320d-02 -1.5414767d-02 4.7656328d-03 44 -5.8612182d-06 2.5103116d-05 2.6043774d-03 9.2395699d-03 6.8799207d-03 -2.3121438d-03 45 2.8025176d-06 -1.2571759d-05 -9.4168683d-05 1.4926207d-02 1.6135224d-02 -5.4312071d-03 46 -1.1406324d-06 4.4560075d-06 3.8019430d-05 1.8413348d-03 3.4041692d-04 -1.9620860d-04 47 4.8048112d-07 -1.7746528d-06 -1.3081776d-05 -8.4698925d-05 -7.4842193d-03 4.0394587d-03 48 -1.0689184d-07 4.0568568d-07 1.9028830d-06 1.7394956d-05 -2.2843625d-03 1.3404125d-03 49 1.4766690d-08 -5.4120628d-08 -1.5843399d-07 -9.9126698d-07 -3.2736114d-05 -1.6663756d-03 50 -4.4168823d-09 1.6075297d-08 2.0879980d-08 2.0091947d-07 3.3892687d-06 -8.5489303d-04 2P- 3P- 4P- 5P- -5.2685216d+02 -1.2263746d+02 -2.6122960d+01 -3.5365429d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.5437000d-04 -7.8424428d-05 -3.9055804d-05 -1.6089065d-05 2 4.5669629d-04 -2.3207289d-04 -1.1558786d-04 -4.7611547d-05 3 1.1434289d-03 -5.8127860d-04 -2.8950637d-04 -1.1928084d-04 4 2.6745573d-03 -1.3616153d-03 -6.7856802d-04 -2.7946497d-04 5 6.1868179d-03 -3.1583681d-03 -1.5741712d-03 -6.4904795d-04 6 1.4821284d-02 -7.6225817d-03 -3.8096635d-03 -1.5685541d-03 7 3.7486715d-02 -1.9509644d-02 -9.7623842d-03 -4.0340816d-03 8 9.5361722d-02 -5.0914558d-02 -2.5696140d-02 -1.0586443d-02 9 2.1676166d-01 -1.2011800d-01 -6.0967934d-02 -2.5330587d-02 10 3.6563370d-01 -2.1330072d-01 -1.1037909d-01 -4.5539866d-02 11 3.4885981d-01 -1.6281322d-01 -7.5376189d-02 -3.1355851d-02 12 1.2014596d-01 2.6650026d-01 2.1021972d-01 9.8101980d-02 13 2.0671191d-03 6.0543065d-01 5.0459999d-01 2.2723392d-01 14 2.6375749d-03 2.5569640d-01 -5.9340905d-02 -5.6413067d-02 15 -1.5056750d-03 1.3493019d-02 -7.3614648d-01 -5.2762694d-01 16 6.3100271d-04 2.1692013d-03 -3.5837397d-01 -1.1028283d-01 17 -2.1353334d-04 -6.2310293d-04 -1.8730486d-02 7.8101229d-01 18 6.2729930d-05 1.3922336d-04 5.6857230d-04 4.0669304d-01 *** Small Component *** 19 5.3130046d-05 -2.7005578d-05 -1.3444879d-05 -5.5430617d-06 20 1.7278835d-04 -8.7983840d-05 -4.3869008d-05 -1.8052442d-05 21 4.5223824d-04 -2.3051131d-04 -1.1478927d-04 -4.7368193d-05 22 1.1146729d-03 -5.7059024d-04 -2.8497192d-04 -1.1720975d-04 23 2.6789404d-03 -1.3754911d-03 -6.8588336d-04 -2.8333448d-04 24 6.2839588d-03 -3.2536945d-03 -1.6298628d-03 -6.7041518d-04 25 1.3998818d-02 -7.3190816d-03 -3.6643342d-03 -1.5159560d-03 26 2.8036232d-02 -1.5022521d-02 -7.5900422d-03 -3.1257729d-03 27 4.6537439d-02 -2.5874562d-02 -1.3139723d-02 -5.4619062d-03 28 5.5289445d-02 -3.2439137d-02 -1.6809596d-02 -6.9356091d-03 29 3.6458778d-02 -1.7259753d-02 -8.0314746d-03 -3.3465908d-03 30 8.0598504d-03 1.9737018d-02 1.5478777d-02 7.2170884d-03 31 -3.8749841d-04 3.1396674d-02 2.6120732d-02 1.1761484d-02 32 -2.3372008d-04 9.2772823d-03 -2.0851194d-03 -2.0061404d-03 33 -1.9508034d-04 3.4102484d-04 -1.8428364d-02 -1.3209250d-02 34 -1.2179717d-04 3.9820674d-05 -6.2059237d-03 -1.9119135d-03 35 -5.3725262d-05 -6.1293190d-06 -1.9581965d-04 8.5230725d-03 36 -5.4159492d-05 1.7374752d-06 1.2920198d-05 2.7490361d-03 2P+ 3P+ 4P+ 5P+ -4.5515579d+02 -1.0654427d+02 -2.2187748d+01 -2.8412528d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 4.4651000d-05 -2.3516336d-05 -1.1761404d-05 -4.7260662d-06 2 2.8095477d-04 -1.4842163d-04 -7.4328039d-05 -2.9947413d-05 3 1.3717380d-03 -7.2806399d-04 -3.6476387d-04 -1.4656263d-04 4 5.6663403d-03 -3.0235494d-03 -1.5179287d-03 -6.1212196d-04 5 2.0204870d-02 -1.0907347d-02 -5.4866591d-03 -2.2059117d-03 6 6.1591358d-02 -3.3931174d-02 -1.7169494d-02 -6.9384205d-03 7 1.5377534d-01 -8.7910350d-02 -4.4840104d-02 -1.8072905d-02 8 2.9041771d-01 -1.7456817d-01 -9.0398496d-02 -3.6776519d-02 9 3.5774547d-01 -2.1817584d-01 -1.1279077d-01 -4.5364448d-02 10 2.2894428d-01 -2.4707367d-02 8.8003402d-03 4.9019420d-03 11 5.2195961d-02 4.0828485d-01 3.2611682d-01 1.4731834d-01 12 1.1110464d-03 5.1190748d-01 4.2482864d-01 1.8547920d-01 13 4.5807721d-04 1.8224985d-01 -1.5866113d-01 -1.0695357d-01 14 -3.4095909d-04 1.3332847d-02 -6.6559494d-01 -4.5414689d-01 15 1.1038302d-04 1.2864432d-03 -3.6672288d-01 -2.0173624d-01 16 -4.4362249d-05 -3.8062725d-04 -3.8610550d-02 5.3097363d-01 17 2.1060161d-05 8.2892749d-05 2.8079840d-04 5.8107637d-01 18 -4.0964310d-06 -3.6516553d-05 -2.9209858d-04 1.3731618d-01 *** Small Component *** 19 7.3757502d-05 -3.8693403d-05 -1.9327841d-05 -7.7540952d-06 20 3.5527363d-04 -1.8636440d-04 -9.3192654d-05 -3.7569028d-05 21 1.2553898d-03 -6.6054823d-04 -3.3021392d-04 -1.3254069d-04 22 3.6714714d-03 -1.9396184d-03 -9.7154070d-04 -3.9172234d-04 23 9.1862558d-03 -4.9085833d-03 -2.4630988d-03 -9.8954285d-04 24 1.9679795d-02 -1.0733310d-02 -5.4186549d-03 -2.1889101d-03 25 3.4752338d-02 -1.9685545d-02 -1.0019924d-02 -4.0363868d-03 26 4.6828022d-02 -2.7925802d-02 -1.4436608d-02 -5.8712960d-03 27 4.1575758d-02 -2.5211177d-02 -1.3023916d-02 -5.2375408d-03 28 1.9294247d-02 -2.1893893d-03 6.4024748d-04 3.6773950d-04 29 3.1816259d-03 2.4567635d-02 1.9588965d-02 8.8462090d-03 30 4.9445412d-05 2.2630323d-02 1.8757608d-02 8.1890866d-03 31 1.4900768d-05 5.8624772d-03 -5.0767180d-03 -3.4219628d-03 32 -7.9656675d-06 3.0964736d-04 -1.5393224d-02 -1.0499053d-02 33 1.8618946d-06 2.1120659d-05 -6.1012573d-03 -3.3561752d-03 34 -5.1176156d-07 -4.2025074d-06 -4.3905656d-04 6.0358760d-03 35 1.6442402d-07 5.8610797d-07 2.1259257d-06 4.4759751d-03 36 -2.0496453d-08 -1.6496221d-07 -1.4242975d-06 6.7440479d-04 3D- 4D- 5D- -8.9435938d+01 -1.4795909d+01 -6.4941734d-01 ------------ ------------ ------------ *** Large Component *** 1 2.0192651d-04 -1.0527814d-04 3.3349722d-05 2 1.2416717d-03 -6.4787058d-04 2.0467862d-04 3 6.5114591d-03 -3.4243826d-03 1.0871787d-03 4 2.8070277d-02 -1.4852737d-02 4.7035756d-03 5 9.3308461d-02 -5.0319057d-02 1.6052657d-02 6 2.2664392d-01 -1.2356746d-01 3.9313768d-02 7 3.6683536d-01 -1.9495639d-01 6.2199506d-02 8 3.3854530d-01 -1.1536456d-01 3.0650320d-02 9 1.3822327d-01 2.2390333d-01 -9.3396242d-02 10 1.7345224d-02 4.9501772d-01 -1.9835594d-01 11 9.8822876d-04 3.5543840d-01 -9.2055865d-02 12 -2.2511627d-05 7.8290408d-02 2.5929193d-01 13 5.2505358d-05 1.5115059d-03 4.7025754d-01 14 -2.2541127d-05 7.9556318d-04 3.7160626d-01 15 6.4916051d-06 -1.9854231d-04 1.3031914d-01 *** Small Component *** 16 8.0775504d-05 -4.2245552d-05 1.3421174d-05 17 4.8121362d-04 -2.5113856d-04 7.9259081d-05 18 1.9838345d-03 -1.0440479d-03 3.3165163d-04 19 6.2030819d-03 -3.2825684d-03 1.0393610d-03 20 1.4633877d-02 -7.8932353d-03 2.5183629d-03 21 2.5319638d-02 -1.3811708d-02 4.3945208d-03 22 2.9415023d-02 -1.5650171d-02 4.9942689d-03 23 1.9629975d-02 -6.7124575d-03 1.7861321d-03 24 5.7582580d-03 9.3864638d-03 -3.9144798d-03 25 4.9462762d-04 1.4853230d-02 -5.9517008d-03 26 8.7910165d-06 7.5698637d-03 -1.9619620d-03 27 -5.5317865d-06 1.1473914d-03 3.8065278d-03 28 -1.5670646d-06 1.3906107d-05 4.6777194d-03 29 -9.0600140d-07 4.7667932d-06 2.4127422d-03 30 -3.1021206d-07 -9.7859267d-07 5.2290134d-04 3D+ 4D+ 5D+ -8.6019284d+01 -1.4051751d+01 -5.7404994d-01 ------------ ------------ ------------ *** Large Component *** 1 2.0686203d-04 -1.0806663d-04 3.3333226d-05 2 1.8891442d-03 -9.8740374d-04 3.0322730d-04 3 1.0932713d-02 -5.7650087d-03 1.7799093d-03 4 4.4953249d-02 -2.3921941d-02 7.3731163d-03 5 1.3447947d-01 -7.3123971d-02 2.2703073d-02 6 2.8078710d-01 -1.5286321d-01 4.7272558d-02 7 3.7839380d-01 -1.9238203d-01 5.9082245d-02 8 2.7057468d-01 -2.2978577d-02 -3.3170095d-03 9 8.1698519d-02 3.2648944d-01 -1.2646527d-01 10 7.0827045d-03 4.8528974d-01 -1.8843681d-01 11 6.4918284d-04 2.6831502d-01 -2.0578264d-02 12 -5.0463215d-05 4.5495837d-02 3.0996954d-01 13 4.1343911d-05 6.9655126d-04 4.5520202d-01 14 -1.7366331d-05 3.9532604d-04 3.3572449d-01 15 4.9024489d-06 -9.1024939d-05 1.1338871d-01 *** Small Component *** 16 1.4601347d-04 -7.6139161d-05 2.3490071d-05 17 8.1982965d-04 -4.2746098d-04 1.3118759d-04 18 3.1040034d-03 -1.6333500d-03 5.0414176d-04 19 8.6973568d-03 -4.6190813d-03 1.4231102d-03 20 1.8233122d-02 -9.8975244d-03 3.0720878d-03 21 2.7205145d-02 -1.4790396d-02 4.5727974d-03 22 2.6526365d-02 -1.3476848d-02 4.1386947d-03 23 1.3840916d-02 -1.1915220d-03 -1.6231570d-04 24 3.0364016d-03 1.2104331d-02 -4.6875461d-03 25 1.9005208d-04 1.2969274d-02 -5.0349465d-03 26 1.2199642d-05 5.1289980d-03 -3.9404282d-04 27 -5.6785029d-07 6.0288970d-04 4.1064998d-03 28 3.2564321d-07 6.2907955d-06 4.0847647d-03 29 -8.3903424d-08 2.3071472d-06 1.9720043d-03 30 1.2492015d-08 -3.2854909d-07 4.1496794d-04 4F- -4.4721240d+00 ------------ *** Large Component *** 1 3.9946707d-04 2 3.6680862d-03 3 2.0026932d-02 4 7.0007856d-02 5 1.7296327d-01 6 2.9135078d-01 7 3.4357256d-01 8 2.7582666d-01 9 1.3112671d-01 10 2.6186939d-02 *** Small Component *** 11 1.1233646d-04 12 6.8048114d-04 13 2.5101021d-03 14 6.1284433d-03 15 1.0775207d-02 16 1.3083398d-02 17 1.1106654d-02 18 6.3666122d-03 19 2.1095562d-03 20 2.7619630d-04 4F+ -4.3109178d+00 ------------ *** Large Component *** 1 3.8788844d-04 2 3.7142637d-03 3 2.0198060d-02 4 7.0256873d-02 5 1.7267802d-01 6 2.9020471d-01 7 3.4342600d-01 8 2.7624443d-01 9 1.3147622d-01 10 2.6351360d-02 *** Small Component *** 11 1.1828221d-04 12 6.9321680d-04 13 2.5121621d-03 14 6.0802148d-03 15 1.0643221d-02 16 1.2892172d-02 17 1.0979398d-02 18 6.3043980d-03 19 2.0890170d-03 20 2.7410675d-04 * Radial Moments Sym Orb S+ 1 2.36999d+04 9.74971d+01 1.65906d-02 3.80888d-04 1.11799d-05 4.00027d-07 2 3.38182d+03 2.40261d+01 6.92178d-02 5.73528d-03 5.42688d-04 5.78913d-05 3 7.75242d+02 8.82981d+00 1.79789d-01 3.71240d-02 8.43615d-03 2.09000d-03 4 1.96207d+02 3.72017d+00 3.99041d-01 1.79769d-01 8.81282d-02 4.66132d-02 5 3.82130d+01 1.48774d+00 9.15168d-01 9.39578d-01 1.05472d+00 1.28831d+00 6 3.34284d+00 4.50551d-01 2.84198d+00 9.33093d+00 3.48249d+01 1.46477d+02 P- 1 1.06273d+03 2.39383d+01 5.70003d-02 4.06449d-03 3.47092d-04 3.45439d-05 2 2.49046d+02 8.72803d+00 1.70405d-01 3.39098d-02 7.50648d-03 1.82913d-03 3 6.21105d+01 3.60821d+00 4.01564d-01 1.83500d-01 9.17725d-02 4.98120d-02 4 1.10719d+01 1.36461d+00 9.86438d-01 1.09912d+00 1.34940d+00 1.81503d+00 P+ 1 5.14845d+02 1.94011d+01 6.56319d-02 5.24646d-03 4.95542d-04 5.40980d-05 2 1.22814d+02 7.55017d+00 1.86115d-01 4.02445d-02 9.65957d-03 2.54679d-03 3 3.11566d+01 3.21899d+00 4.33977d-01 2.14063d-01 1.15556d-01 6.77123d-02 4 5.51938d+00 1.22333d+00 1.07912d+00 1.31829d+00 1.78319d+00 2.66281d+00 D- 1 6.92449d+01 7.42922d+00 1.62250d-01 3.09158d-02 6.79011d-03 1.69498d-03 2 1.64774d+01 3.01389d+00 4.41578d-01 2.25320d-01 1.28020d-01 8.03235d-02 3 2.00021d+00 9.20245d-01 1.43064d+00 2.41589d+00 4.75109d+00 1.08484d+01 D+ 1 6.32933d+01 7.16217d+00 1.67044d-01 3.26418d-02 7.33567d-03 1.87111d-03 2 1.50433d+01 2.92076d+00 4.52482d-01 2.36358d-01 1.37453d-01 8.82632d-02 3 1.75893d+00 8.77081d-01 1.49861d+00 2.66294d+00 5.54198d+00 1.34667d+01 F- 1 8.10640d+00 2.55711d+00 4.76721d-01 2.73292d-01 1.86199d-01 1.49181d-01 F+ 1 7.86545d+00 2.52127d+00 4.83149d-01 2.80674d-01 1.93822d-01 1.57471d-01