****************************************************************************** Gallium [Ar]4s(2)3d(10)4p(1) Nuclear Charge = 31.0000000000 Atomic Mass = 69.0000000000 Nuclear Radius = 9.755842D-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 1.0 0.0 0.0 0.0 2 0.66666667 0.0 0.0 1.0 0.0 0.0 * Energies Total Energy = -1.94256255286344D+03 Mass Energy = -1.94254175128386D+03 Kinetic Energy = 3.92468870896433D+03 Potential Energy = -3.92470951054392D+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 2.8224689788D+07 1.0000000000D+00 1.0000000000D+00 2 3.9574837781D+06 1.0000000000D+00 1.0000000000D+00 3 8.0952027757D+05 1.0000000000D+00 1.0000000000D+00 4 2.0529508672D+05 1.0000000000D+00 1.0000000000D+00 5 6.0699357175D+04 1.0000000000D+00 1.0000000000D+00 6 2.0119971538D+04 1.0000000000D+00 1.0000000000D+00 7 7.2964734124D+03 1.0000000000D+00 1.0000000000D+00 8 2.8458715637D+03 1.0000000000D+00 1.0000000000D+00 9 1.1783507006D+03 1.0000000000D+00 1.0000000000D+00 10 5.1238554351D+02 1.0000000000D+00 1.0000000000D+00 11 2.3175441264D+02 1.0000000000D+00 1.0000000000D+00 12 1.0759701154D+02 1.0000000000D+00 1.0000000000D+00 13 4.9240994969D+01 1.0000000000D+00 1.0000000000D+00 14 2.3763749536D+01 1.0000000000D+00 1.0000000000D+00 15 1.1483910373D+01 1.0000000000D+00 1.0000000000D+00 16 5.1571013568D+00 1.0000000000D+00 1.0000000000D+00 17 2.4270957288D+00 1.0000000000D+00 1.0000000000D+00 18 1.0731203905D+00 1.0000000000D+00 1.0000000000D+00 19 2.0791693732D-01 1.0000000000D+00 1.0000000000D+00 20 7.3264807062D-02 1.0000000000D+00 1.0000000000D+00 P- 1 7.3775202311D+04 1.0000000000D+00 1.0000000000D+00 2 1.1357375411D+04 1.0000000000D+00 1.0000000000D+00 3 2.7675084125D+03 1.0000000000D+00 1.0000000000D+00 4 8.7438251836D+02 1.0000000000D+00 1.0000000000D+00 5 3.2439682361D+02 1.0000000000D+00 1.0000000000D+00 6 1.3384425108D+02 1.0000000000D+00 1.0000000000D+00 7 5.9324492163D+01 1.0000000000D+00 1.0000000000D+00 8 2.7494241184D+01 1.0000000000D+00 1.0000000000D+00 9 1.3073240169D+01 1.0000000000D+00 1.0000000000D+00 10 5.9724205420D+00 1.0000000000D+00 1.0000000000D+00 11 2.6991460654D+00 1.0000000000D+00 1.0000000000D+00 12 1.1710823778D+00 1.0000000000D+00 1.0000000000D+00 13 4.0243097021D-01 1.0000000000D+00 1.0000000000D+00 14 1.3838050129D-01 1.0000000000D+00 1.0000000000D+00 15 4.6078870446D-02 1.0000000000D+00 1.0000000000D+00 P+ 1 1.6695952254D+04 1.0000000000D+00 1.0000000000D+00 2 3.8242904291D+03 1.0000000000D+00 1.0000000000D+00 3 1.2155236741D+03 1.0000000000D+00 1.0000000000D+00 4 4.5729241284D+02 1.0000000000D+00 1.0000000000D+00 5 1.9112506828D+02 1.0000000000D+00 1.0000000000D+00 6 8.5901449557D+01 1.0000000000D+00 1.0000000000D+00 7 4.0477042827D+01 1.0000000000D+00 1.0000000000D+00 8 1.9711546148D+01 1.0000000000D+00 1.0000000000D+00 9 9.7224413094D+00 1.0000000000D+00 1.0000000000D+00 10 4.6344205675D+00 1.0000000000D+00 1.0000000000D+00 11 2.1470704398D+00 1.0000000000D+00 1.0000000000D+00 12 9.5450090501D-01 1.0000000000D+00 1.0000000000D+00 13 3.0372589430D-01 1.0000000000D+00 1.0000000000D+00 14 1.1063546126D-01 1.0000000000D+00 1.0000000000D+00 15 3.9721481677D-02 1.0000000000D+00 1.0000000000D+00 D- 1 3.9969264175D+02 1.0000000000D+00 1.0000000000D+00 2 1.1586394514D+02 1.0000000000D+00 1.0000000000D+00 3 4.3739120179D+01 1.0000000000D+00 1.0000000000D+00 4 1.8469926200D+01 1.0000000000D+00 1.0000000000D+00 5 8.3243434277D+00 1.0000000000D+00 1.0000000000D+00 6 3.8095274150D+00 1.0000000000D+00 1.0000000000D+00 7 1.7078517198D+00 1.0000000000D+00 1.0000000000D+00 8 7.3379826061D-01 1.0000000000D+00 1.0000000000D+00 9 2.8630383696D-01 1.0000000000D+00 1.0000000000D+00 D+ 1 3.6645788625D+02 1.0000000000D+00 1.0000000000D+00 2 1.0941164414D+02 1.0000000000D+00 1.0000000000D+00 3 4.1873710673D+01 1.0000000000D+00 1.0000000000D+00 4 1.7832029008D+01 1.0000000000D+00 1.0000000000D+00 5 8.0795633015D+00 1.0000000000D+00 1.0000000000D+00 6 3.7078764228D+00 1.0000000000D+00 1.0000000000D+00 7 1.6652909418D+00 1.0000000000D+00 1.0000000000D+00 8 7.1647531116D-01 1.0000000000D+00 1.0000000000D+00 9 2.7988839878D-01 1.0000000000D+00 1.0000000000D+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -3.8391396D+02 -4.9303137D+01 -6.5812171D+00 -4.3398084D-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.2447157D-05 -3.9481836D-06 -1.5114659D-06 3.5450872D-07 2 5.0164909D-05 -1.5947370D-05 -6.1057416D-06 1.4310565D-06 3 1.8060970D-04 -5.7564199D-05 -2.2052712D-05 5.1755685D-06 4 6.1918872D-04 -1.9794227D-04 -7.5825896D-05 1.7760452D-05 5 2.0429468D-03 -6.5505683D-04 -2.5118727D-04 5.9010935D-05 6 6.4189429D-03 -2.0686548D-03 -7.9305737D-04 1.8558608D-04 7 1.8908486D-02 -6.1529494D-03 -2.3643677D-03 5.5624217D-04 8 5.1199682D-02 -1.7048755D-02 -6.5609056D-03 1.5340725D-03 9 1.2301383D-01 -4.3068158D-02 -1.6710198D-02 3.9428548D-03 10 2.4476612D-01 -9.5554210D-02 -3.7509675D-02 8.7723100D-03 11 3.5125161D-01 -1.7090166D-01 -6.9369192D-02 1.6538024D-02 12 2.7752116D-01 -1.9040742D-01 -8.1006465D-02 1.8902484D-02 13 7.1278303D-02 4.8819983D-02 2.3542303D-02 -4.7362230D-03 14 -8.0363066D-04 5.1748257D-01 3.2579890D-01 -8.4073536D-02 15 1.8626023D-03 4.9802969D-01 4.6174473D-01 -1.1769729D-01 16 -8.5399817D-04 9.3082153D-02 -1.5260276D-01 4.1199280D-02 17 3.4945446D-04 -1.3255118D-03 -7.3010927D-01 2.7470016D-01 18 -1.2268350D-04 1.8573110D-03 -3.8828152D-01 2.4641534D-01 19 2.3666356D-05 -1.9395767D-04 -1.0594129D-02 -6.3841377D-01 20 -9.2769290D-06 7.5127028D-05 2.6154588D-03 -5.2970235D-01 *** Small Component *** 21 4.3905638D-05 -1.3904335D-05 -5.3225818D-06 1.2491231D-06 22 1.6499831D-04 -5.2262694D-05 -1.9998011D-05 4.6838809D-06 23 4.5426251D-04 -1.4389291D-04 -5.5090298D-05 1.2935818D-05 24 1.0987999D-03 -3.4831080D-04 -1.3327360D-04 3.1195478D-05 25 2.4145167D-03 -7.6633364D-04 -2.9351368D-04 6.8971739D-05 26 4.9270835D-03 -1.5702737D-03 -6.0113011D-04 1.4060306D-04 27 9.3813270D-03 -3.0178202D-03 -1.1580638D-03 2.7245669D-04 28 1.6539068D-02 -5.4454315D-03 -2.0926367D-03 4.8913507D-04 29 2.6198806D-02 -9.0744361D-03 -3.5163671D-03 8.2964978D-04 30 3.4857226D-02 -1.3473047D-02 -5.2826656D-03 1.2351764D-03 31 3.3906046D-02 -1.6347096D-02 -6.6287824D-03 1.5801902D-03 32 1.8327518D-02 -1.2480805D-02 -5.3069623D-03 1.2383017D-03 33 3.1896656D-03 2.1349878D-03 1.0254038D-03 -2.0546283D-04 34 -2.5064638D-05 1.5939812D-02 1.0023196D-02 -2.5861869D-03 35 4.0190697D-05 1.0676144D-02 9.8892564D-03 -2.5206469D-03 36 -1.2339978D-05 1.3374867D-03 -2.1880545D-03 5.9050974D-04 37 3.4586618D-06 -1.3091631D-05 -7.1889016D-03 2.7044041D-03 38 -8.0495846D-07 1.2173067D-05 -2.5422743D-03 1.6132287D-03 39 6.7633711D-08 -5.5991675D-07 -3.0539982D-05 -1.8396680D-03 40 -1.5500985D-08 1.2878314D-07 4.4774467D-06 -9.0611041D-04 2P- 3P- 4P- -4.3439982D+01 -4.6194666D+00 -2.0930745D-01 ------------ ------------ ------------ *** Large Component *** 1 1.3179669D-04 5.0124497D-05 8.1942960D-06 2 5.5093203D-04 2.1009051D-04 3.4328785D-05 3 2.5123329D-03 9.5813624D-04 1.5680484D-04 4 1.1201730D-02 4.3182527D-03 7.0594224D-04 5 4.2810014D-02 1.6679269D-02 2.7366806D-03 6 1.2924367D-01 5.2308676D-02 8.5905764D-03 7 2.8261969D-01 1.1906773D-01 1.9712474D-02 8 3.9557236D-01 1.7944278D-01 2.9795302D-02 9 2.7080908D-01 6.9494656D-02 1.0423310D-02 10 5.6673257D-02 -2.9887712D-01 -5.9459351D-02 11 9.7617935D-04 -5.2234116D-01 -1.0457221D-01 12 1.1850986D-03 -3.0565926D-01 -7.2918260D-02 13 -1.8751499D-04 -3.1248645D-02 1.6526633D-01 14 9.2416311D-05 2.5507792D-03 5.4986481D-01 15 -3.0112194D-05 -9.1107364D-04 4.4447558D-01 *** Small Component *** 16 3.6707629D-05 1.3948923D-05 2.2826294D-06 17 1.9860977D-04 7.5920011D-05 1.2398792D-05 18 7.7602837D-04 2.9589405D-04 4.8441345D-05 19 2.3939002D-03 9.2323772D-04 1.5091422D-04 20 6.0001438D-03 2.3376032D-03 3.8356799D-04 21 1.1960951D-02 4.8418875D-03 7.9516734D-04 22 1.7602933D-02 7.4184255D-03 1.2282272D-03 23 1.6842705D-02 7.6458992D-03 1.2696215D-03 24 7.9467582D-03 2.0416246D-03 3.0630064D-04 25 1.1020984D-03 -5.9612203D-03 -1.1856627D-03 26 -2.3055390D-06 -7.0030656D-03 -1.4018683D-03 27 4.5831128D-07 -2.6997853D-03 -6.4402054D-04 28 -6.4558753D-06 -1.6222283D-04 8.5519029D-04 29 -1.6631362D-06 7.5769390D-06 1.6687744D-03 30 -1.5676163D-06 -1.7262989D-06 7.7838417D-04 2P+ 3P+ 4P+ -4.2411382D+01 -4.4772750D+00 -2.0576363D-01 ------------ ------------ ------------ *** Large Component *** 1 1.1150722D-04 4.2456673D-05 6.8979278D-06 2 9.4552775D-04 3.6128365D-04 5.9143626D-05 3 5.3100099D-03 2.0344242D-03 3.3067130D-04 4 2.2553710D-02 8.7492547D-03 1.4346874D-03 5 7.5085942D-02 2.9758773D-02 4.8513586D-03 6 1.8958428D-01 7.8343498D-02 1.2945191D-02 7 3.3733312D-01 1.4657324D-01 2.4050265D-02 8 3.6154347D-01 1.6227835D-01 2.7377019D-02 9 1.7169184D-01 -3.7623683D-02 -1.0369555D-02 10 2.3766985D-02 -3.8398110D-01 -7.2660434D-02 11 1.3579450D-03 -4.8487331D-01 -1.0597012D-01 12 3.7544567D-04 -2.2242741D-01 -3.7275386D-02 13 2.0083363D-05 -1.6013713D-02 2.4604724D-01 14 -3.7351913D-06 1.8942158D-03 5.4936859D-01 15 1.3957962D-07 -6.6483416D-04 3.5711964D-01 *** Small Component *** 16 1.0002838D-04 3.8029625D-05 6.1747755D-06 17 4.4455862D-04 1.6963359D-04 2.7771883D-05 18 1.4586853D-03 5.5808916D-04 9.0688230D-05 19 3.8684537D-03 1.4988065D-03 2.4575444D-04 20 8.4028529D-03 3.3263913D-03 5.4219933D-04 21 1.4291229D-02 5.8997984D-03 9.7478180D-04 22 1.7495557D-02 7.5954711D-03 1.2461851D-03 23 1.3101312D-02 5.8769353D-03 9.9142778D-04 24 4.3717623D-03 -9.5448984D-04 -2.6324364D-04 25 4.1782878D-04 -6.7433250D-03 -1.2759322D-03 26 1.6246412D-05 -5.7968241D-03 -1.2668064D-03 27 2.9919253D-06 -1.7731173D-03 -2.9713886D-04 28 9.0889129D-08 -7.2009236D-05 1.1063003D-03 29 -1.0414642D-08 5.1405035D-06 1.4908404D-03 30 3.2003187D-10 -1.0809824D-06 5.8069465D-04 3D- -1.1764905D+00 ------------ *** Large Component *** 1 8.3258744D-04 2 7.2535262D-03 3 3.4861712D-02 4 1.1025836D-01 5 2.3530421D-01 6 3.3344970D-01 7 3.3393529D-01 8 2.2252266D-01 9 6.7442114D-02 *** Small Component *** 10 1.4849540D-04 11 7.3817282D-04 12 2.2081870D-03 13 4.5604106D-03 14 6.5445680D-03 15 6.2787912D-03 16 4.2111575D-03 17 1.8396245D-03 18 3.4809762D-04 3D+ -1.1567653D+00 ------------ *** Large Component *** 1 8.7591200D-04 2 7.6403231D-03 3 3.6163628D-02 4 1.1276065D-01 5 2.3701154D-01 6 3.3269874D-01 7 3.3196381D-01 8 2.2065088D-01 9 6.6647833D-02 *** Small Component *** 10 1.5900618D-04 11 7.6645553D-04 12 2.2528695D-03 13 4.5918281D-03 14 6.5013083D-03 15 6.1837680D-03 16 4.1353414D-03 17 1.8030023D-03 18 3.4038684D-04 * Radial Moments Sym Orb S+ 1 2.02296D+03 3.13069D+01 4.85761D-02 3.17547D-03 2.61459D-04 2.60215D-05 2 2.04733D+02 6.91514D+00 2.16706D-01 5.54626D-02 1.62091D-02 5.35847D-03 3 3.10058D+01 2.18600D+00 6.50249D-01 4.87515D-01 4.09711D-01 3.83794D-01 4 1.87762D+00 5.26033D-01 2.44703D+00 6.96242D+00 2.26597D+01 8.35095D+01 P- 1 6.60336D+01 6.84103D+00 1.88221D-01 4.35105D-02 1.19798D-02 3.84571D-03 2 9.57927D+00 2.04942D+00 6.72872D-01 5.33193D-01 4.83086D-01 4.97430D-01 3 3.67401D-01 3.77240D-01 3.38273D+00 1.35396D+01 6.28035D+01 3.31598D+02 P+ 1 6.08316D+01 6.66916D+00 1.91661D-01 4.49882D-02 1.25603D-02 4.08512D-03 2 8.84615D+00 2.01016D+00 6.82877D-01 5.49078D-01 5.04853D-01 5.27501D-01 3 3.43587D-01 3.71324D-01 3.43443D+00 1.39746D+01 6.60795D+01 3.57266D+02 D- 1 3.74718D+00 1.66655D+00 7.88326D-01 7.97908D-01 1.01319D+00 1.57569D+00 D+ 1 3.68974D+00 1.65436D+00 7.94339D-01 8.10552D-01 1.03815D+00 1.62913D+00 ****************************************************************************** Germanium [Ar]4s(2)3d(10)4p(2) Nuclear Charge = 32.0000000000 Atomic Mass = 74.0000000000 Nuclear Radius = 9.953208d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.06666667 0.0 2.0 0.0 0.0 0.0 2 0.53333333 0.0 1.0 1.0 0.0 0.0 3 0.40000000 0.0 0.0 2.0 0.0 0.0 * Energies Total Energy = -2.09746908725220d+03 Mass Energy = -2.09744415005970d+03 Kinetic Energy = 4.24037065695872d+03 Potential Energy = -4.24039559415122d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 2.8940983660d+07 1.0000000000d+00 1.0000000000d+00 2 4.1236705677d+06 1.0000000000d+00 1.0000000000d+00 3 8.5083518034d+05 1.0000000000d+00 1.0000000000d+00 4 2.1663289845d+05 1.0000000000d+00 1.0000000000d+00 5 6.4213208253d+04 1.0000000000d+00 1.0000000000d+00 6 2.1331771956d+04 1.0000000000d+00 1.0000000000d+00 7 7.7436975671d+03 1.0000000000d+00 1.0000000000d+00 8 3.0224275946d+03 1.0000000000d+00 1.0000000000d+00 9 1.2528526854d+03 1.0000000000d+00 1.0000000000d+00 10 5.4562719918d+02 1.0000000000d+00 1.0000000000d+00 11 2.4730200745d+02 1.0000000000d+00 1.0000000000d+00 12 1.1513711366d+02 1.0000000000d+00 1.0000000000d+00 13 5.2948793559d+01 1.0000000000d+00 1.0000000000d+00 14 2.5654215134d+01 1.0000000000d+00 1.0000000000d+00 15 1.2454536572d+01 1.0000000000d+00 1.0000000000d+00 16 5.6481225529d+00 1.0000000000d+00 1.0000000000d+00 17 2.6868299896d+00 1.0000000000d+00 1.0000000000d+00 18 1.2132043533d+00 1.0000000000d+00 1.0000000000d+00 19 2.6170817524d-01 1.0000000000d+00 1.0000000000d+00 20 9.3818017632d-02 1.0000000000d+00 1.0000000000d+00 P- 1 8.9435340587d+04 1.0000000000d+00 1.0000000000d+00 2 1.3666556590d+04 1.0000000000d+00 1.0000000000d+00 3 3.2841355150d+03 1.0000000000d+00 1.0000000000d+00 4 1.0237305896d+03 1.0000000000d+00 1.0000000000d+00 5 3.7595532922d+02 1.0000000000d+00 1.0000000000d+00 6 1.5381545202d+02 1.0000000000d+00 1.0000000000d+00 7 6.7675591893d+01 1.0000000000d+00 1.0000000000d+00 8 3.1152210605d+01 1.0000000000d+00 1.0000000000d+00 9 1.4729091321d+01 1.0000000000d+00 1.0000000000d+00 10 6.7080896103d+00 1.0000000000d+00 1.0000000000d+00 11 3.0306982017d+00 1.0000000000d+00 1.0000000000d+00 12 1.3189858771d+00 1.0000000000d+00 1.0000000000d+00 13 4.3564108249d-01 1.0000000000d+00 1.0000000000d+00 14 1.6372689823d-01 1.0000000000d+00 1.0000000000d+00 15 5.7969716052d-02 1.0000000000d+00 1.0000000000d+00 P+ 1 1.8661787714d+04 1.0000000000d+00 1.0000000000d+00 2 4.2671554704d+03 1.0000000000d+00 1.0000000000d+00 3 1.3547756352d+03 1.0000000000d+00 1.0000000000d+00 4 5.0923072824d+02 1.0000000000d+00 1.0000000000d+00 5 2.1276072294d+02 1.0000000000d+00 1.0000000000d+00 6 9.5640500310d+01 1.0000000000d+00 1.0000000000d+00 7 4.5103420217d+01 1.0000000000d+00 1.0000000000d+00 8 2.1994240249d+01 1.0000000000d+00 1.0000000000d+00 9 1.0878669856d+01 1.0000000000d+00 1.0000000000d+00 10 5.2053238865d+00 1.0000000000d+00 1.0000000000d+00 11 2.4327633017d+00 1.0000000000d+00 1.0000000000d+00 12 1.1008058243d+00 1.0000000000d+00 1.0000000000d+00 13 3.7075921477d-01 1.0000000000d+00 1.0000000000d+00 14 1.4088722860d-01 1.0000000000d+00 1.0000000000d+00 15 5.1844303395d-02 1.0000000000d+00 1.0000000000d+00 D- 1 4.7129546964d+02 1.0000000000d+00 1.0000000000d+00 2 1.3607472667d+02 1.0000000000d+00 1.0000000000d+00 3 5.1375449141d+01 1.0000000000d+00 1.0000000000d+00 4 2.1764338746d+01 1.0000000000d+00 1.0000000000d+00 5 9.8580299176d+00 1.0000000000d+00 1.0000000000d+00 6 4.5545372640d+00 1.0000000000d+00 1.0000000000d+00 7 2.0719444231d+00 1.0000000000d+00 1.0000000000d+00 8 9.0887777410d-01 1.0000000000d+00 1.0000000000d+00 9 3.6157938021d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 4.2573771846d+02 1.0000000000d+00 1.0000000000d+00 2 1.2714866319d+02 1.0000000000d+00 1.0000000000d+00 3 4.8786913693d+01 1.0000000000d+00 1.0000000000d+00 4 2.0871939418d+01 1.0000000000d+00 1.0000000000d+00 5 9.5151904001d+00 1.0000000000d+00 1.0000000000d+00 6 4.4121980576d+00 1.0000000000d+00 1.0000000000d+00 7 2.0126370453d+00 1.0000000000d+00 1.0000000000d+00 8 8.8491708208d-01 1.0000000000d+00 1.0000000000d+00 9 3.5276681800d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -4.1106817d+02 -5.3458786d+01 -7.4118793d+00 -5.7014457d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.3535420d-05 -4.3146568d-06 -1.6690106d-06 4.3131279d-07 2 5.3676596d-05 -1.7149417d-05 -6.6347562d-06 1.7132058d-06 3 1.9035219d-04 -6.0981256d-05 -2.3606003d-05 6.1045056d-06 4 6.4401407d-04 -2.0697192d-04 -8.0120819d-05 2.0673612d-05 5 2.0994442d-03 -6.7687598d-04 -2.6227397d-04 6.7901119d-05 6 6.5389287d-03 -2.1192371d-03 -8.2108175d-04 2.1164391d-04 7 1.9160539d-02 -6.2711756d-03 -2.4351109d-03 6.3143905d-04 8 5.1636253d-02 -1.7296380d-02 -6.7277081d-03 1.7324333d-03 9 1.2349843d-01 -4.3502586d-02 -1.7057692d-02 4.4377078d-03 10 2.4469508d-01 -9.6119355d-02 -3.8148941d-02 9.8230991d-03 11 3.4993390d-01 -1.7118612d-01 -7.0241013d-02 1.8482526d-02 12 2.7657058d-01 -1.9013231d-01 -8.1845141d-02 2.0992165d-02 13 7.1870423d-02 4.7639724d-02 2.3499010d-02 -5.0416803d-03 14 -6.4724352d-04 5.1352395d-01 3.2729457d-01 -9.3752704d-02 15 1.8520527d-03 4.9924944d-01 4.6655969d-01 -1.3079973d-01 16 -8.6703208d-04 9.6952081d-02 -1.3994516d-01 3.9212357d-02 17 3.6417790d-04 -1.1857416d-03 -7.2812346d-01 3.1117153d-01 18 -1.3204702d-04 1.9254902d-03 -4.0084365d-01 2.7693339d-01 19 2.6956761d-05 -2.2726872d-04 -1.2338831d-02 -6.7145072d-01 20 -1.0014559d-05 7.9103711d-05 2.6835224d-03 -5.2068847d-01 *** Small Component *** 21 4.6225189d-05 -1.4710896d-05 -5.6900181d-06 1.4714386d-06 22 1.7349043d-04 -5.5222863d-05 -2.1352047d-05 5.5091039d-06 23 4.7565171d-04 -1.5141117d-04 -5.8571911d-05 1.5155818d-05 24 1.1483046d-03 -3.6580162d-04 -1.4143547d-04 3.6466606d-05 25 2.5155849d-03 -8.0238217d-04 -3.1051459d-04 8.0415003d-05 26 5.1230886d-03 -1.6409175d-03 -6.3479336d-04 1.6353195d-04 27 9.7447545d-03 -3.1506983d-03 -1.2216270d-03 3.1679410d-04 28 1.7145550d-02 -5.6745519d-03 -2.2038942d-03 5.6729611d-04 29 2.7090245d-02 -9.4339421d-03 -3.6940660d-03 9.6098200d-04 30 3.5950226d-02 -1.3972339d-02 -5.5385517d-03 1.4257815d-03 31 3.4901553d-02 -1.6908086d-02 -6.9303751d-03 1.8234033d-03 32 1.8903333d-02 -1.2892005d-02 -5.5463373d-03 1.4224942d-03 33 3.3371476d-03 2.1573267d-03 1.0596013d-03 -2.2614983d-04 34 -2.0999648d-05 1.6434610d-02 1.0460785d-02 -2.9960425d-03 35 4.1637679d-05 1.1146182d-02 1.0406060d-02 -2.9172112d-03 36 -1.3116606d-05 1.4580347d-03 -2.0994970d-03 5.8796302d-04 37 3.7934573d-06 -1.2325599d-05 -7.5432262d-03 3.2231532d-03 38 -9.2133447d-07 1.3418681d-05 -2.7906231d-03 1.9277422d-03 39 8.6451885d-08 -7.3590134d-07 -3.9906544d-05 -2.1707746d-03 40 -1.8926870d-08 1.5338009d-07 5.1987336d-06 -1.0079158d-03 2P- 3P- 4P- -4.7334620d+01 -5.3267134d+00 -2.7231443d-01 ------------ ------------ ------------ *** Large Component *** 1 1.2779722d-04 4.9333199d-05 9.6685494d-06 2 5.1604547d-04 1.9970355d-04 3.9194569d-05 3 2.2780328d-03 8.8169123d-04 1.7262045d-04 4 1.0076511d-02 3.9404204d-03 7.7507124d-04 5 3.8911665d-02 1.5366733d-02 3.0131303d-03 6 1.2026573d-01 4.9270209d-02 9.7474810d-03 7 2.7204901d-01 1.1602077d-01 2.2915441d-02 8 3.9679434d-01 1.8221002d-01 3.6698680d-02 9 2.8659788d-01 8.4552771d-02 1.4748119d-02 10 6.4066020d-02 -2.8664989d-01 -6.7476256d-02 11 1.0586108d-03 -5.3147680d-01 -1.3446588d-01 12 1.2982313d-03 -3.1236126d-01 -7.9864401d-02 13 -2.5423514d-04 -2.9533415d-02 2.4050947d-01 14 1.2917589d-04 3.5621860d-03 5.6144621d-01 15 -4.2674654d-05 -1.2197685d-03 3.5896318d-01 *** Small Component *** 16 3.4731798d-05 1.3396677d-05 2.6205080d-06 17 1.8589646d-04 7.2129542d-05 1.4179919d-05 18 7.3169848d-04 2.8314291d-04 5.5395921d-05 19 2.2874873d-03 8.9497432d-04 1.7609697d-04 20 5.8291475d-03 2.3018844d-03 4.5130216d-04 21 1.1897201d-02 4.8749918d-03 9.6452356d-04 22 1.8076255d-02 7.7114247d-03 1.5230999d-03 23 1.7974464d-02 8.2601265d-03 1.6638201d-03 24 8.9254159d-03 2.6370823d-03 4.6004200d-04 25 1.3215965d-03 -6.0594945d-03 -1.4259878d-03 26 -2.4549710d-06 -7.5505916d-03 -1.9100853d-03 27 3.5146714d-07 -2.9281393d-03 -7.4866612d-04 28 -7.6796918d-06 -1.5959571d-04 1.2948844d-03 29 -1.4190346d-06 1.1606495d-05 1.8534115d-03 30 -2.0439905d-06 -2.5634965d-06 7.0505915d-04 2P+ 3P+ 4P+ -4.6150158d+01 -5.1595014d+00 -2.6568056d-01 ------------ ------------ ------------ *** Large Component *** 1 1.0523759d-04 4.0688085d-05 7.9148646d-06 2 8.8842155d-04 3.4473454d-04 6.7673906d-05 3 4.9922389d-03 1.9419118d-03 3.7789823d-04 4 2.1285124d-02 8.3820180d-03 1.6483637d-03 5 7.1344949d-02 2.8682731d-02 5.5988883d-03 6 1.8238617d-01 7.6434758d-02 1.5155102d-02 7 3.3067757d-01 1.4564630d-01 2.8619128d-02 8 3.6527136d-01 1.6726697d-01 3.3964067d-02 9 1.8278402d-01 -2.3229031d-02 -9.7869496d-03 10 2.7536988d-02 -3.7401409d-01 -8.5404174d-02 11 1.3660054d-03 -4.9156092d-01 -1.3229708d-01 12 4.2927924d-04 -2.3025100d-01 -4.4090274d-02 13 -5.7165857d-06 -1.7371851d-02 2.9588433d-01 14 4.4936829d-06 1.7324883d-03 5.5204088d-01 15 -3.6018744d-06 -6.9047264d-04 3.0686067d-01 *** Small Component *** 16 9.8442661d-05 3.8000281d-05 7.3860669d-06 17 4.3837518d-04 1.6985443d-04 3.3347878d-05 18 1.4429164d-03 5.6042850d-04 1.0902651d-04 19 3.8457824d-03 1.5123999d-03 2.9739910d-04 20 8.4164213d-03 3.3793270d-03 6.5953209d-04 21 1.4501155d-02 6.0705652d-03 1.2035294d-03 22 1.8101262d-02 7.9652809d-03 1.5649969d-03 23 1.3981646d-02 6.3982270d-03 1.2991207d-03 24 4.9234747d-03 -6.2204544d-04 -2.6259235d-04 25 5.1309631d-04 -6.9608861d-03 -1.5893310d-03 26 1.7400513d-05 -6.2555671d-03 -1.6834429d-03 27 3.6726678d-06 -1.9711721d-03 -3.7744893d-04 28 -2.7194993d-08 -8.6308474d-05 1.4698761d-03 29 1.3161662d-08 5.3055420d-06 1.6905489d-03 30 -6.4885842d-09 -1.2825581d-06 5.7005071d-04 3D- -1.6183729d+00 ------------ *** Large Component *** 1 7.3347268d-04 2 6.4642858d-03 3 3.1866881d-02 4 1.0329025d-01 5 2.2794060d-01 6 3.3377792d-01 7 3.4070007d-01 8 2.2224524d-01 9 6.1665060d-02 *** Small Component *** 10 1.4021754d-04 11 7.1030279d-04 12 2.1845049d-03 13 4.6349858d-03 14 6.8973593d-03 15 6.8713257d-03 16 4.7320341d-03 17 2.0447030d-03 18 3.5758448d-04 3D+ -1.5942073d+00 ------------ *** Large Component *** 1 7.8212575d-04 2 6.9064665d-03 3 3.3417693d-02 4 1.0647527d-01 5 2.3063276d-01 6 3.3341390d-01 7 3.3802283d-01 8 2.1901216d-01 9 6.0246663d-02 *** Small Component *** 10 1.5266752d-04 11 7.4613377d-04 12 2.2460592d-03 13 4.6899330d-03 14 6.8648787d-03 15 6.7598899d-03 16 4.6291662d-03 17 1.9889007d-03 18 3.4544201d-04 * Radial Moments Sym Orb S+ 1 2.16859d+03 3.23872d+01 4.69780d-02 2.97047d-03 2.36584d-04 2.27737d-05 2 2.21319d+02 7.17964d+00 2.08995d-01 5.15868d-02 1.45374d-02 4.63280d-03 3 3.41740d+01 2.28936d+00 6.21940d-01 4.45506d-01 3.57098d-01 3.18356d-01 4 2.48024d+00 5.91407d-01 2.18649d+00 5.52777d+00 1.58942d+01 5.15416d+01 P- 1 7.14031d+01 7.10725d+00 1.81194d-01 4.03173d-02 1.06828d-02 3.29969d-03 2 1.06121d+01 2.15583d+00 6.39762d-01 4.81021d-01 4.12294d-01 4.00362d-01 3 5.46844d-01 4.48617d-01 2.86418d+00 9.67320d+00 3.78336d+01 1.68997d+02 P+ 1 6.53975d+01 6.91650d+00 1.84733d-01 4.17804d-02 1.12360d-02 3.51907d-03 2 9.74849d+00 2.11230d+00 6.49683d-01 4.95929d-01 4.31556d-01 4.25259d-01 3 5.07020d-01 4.40760d-01 2.91199d+00 1.00052d+01 3.98658d+01 1.81841d+02 D- 1 4.30097d+00 1.79571d+00 7.21428d-01 6.58146d-01 7.42453d-01 1.01366d+00 D+ 1 4.23514d+00 1.78294d+00 7.26539d-01 6.67655d-01 7.58894d-01 1.04424d+00 ****************************************************************************** Arsenic [Ar]4s(2)3d(10)4p(3) Nuclear Charge = 33.0000000000 Atomic Mass = 75.0000000000 Nuclear Radius = 9.991606d-05 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.20000000 0.0 2.0 1.0 0.0 0.0 2 0.60000000 0.0 1.0 2.0 0.0 0.0 3 0.20000000 0.0 0.0 3.0 0.0 0.0 * Energies Total Energy = -2.25944055219142d+03 Mass Energy = -2.25941153634625d+03 Kinetic Energy = 4.57084784338864d+03 Potential Energy = -4.57087685923382d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 3.0169106528d+07 1.0000000000d+00 1.0000000000d+00 2 4.3790943997d+06 1.0000000000d+00 1.0000000000d+00 3 9.1249110832d+05 1.0000000000d+00 1.0000000000d+00 4 2.3359483285d+05 1.0000000000d+00 1.0000000000d+00 5 6.9363454651d+04 1.0000000000d+00 1.0000000000d+00 6 2.3025603192d+04 1.0000000000d+00 1.0000000000d+00 7 8.3558878988d+03 1.0000000000d+00 1.0000000000d+00 8 3.2608239490d+03 1.0000000000d+00 1.0000000000d+00 9 1.3509149295d+03 1.0000000000d+00 1.0000000000d+00 10 5.8798523669d+02 1.0000000000d+00 1.0000000000d+00 11 2.6632851295d+02 1.0000000000d+00 1.0000000000d+00 12 1.2394141473d+02 1.0000000000d+00 1.0000000000d+00 13 5.7076086761d+01 1.0000000000d+00 1.0000000000d+00 14 2.7666616241d+01 1.0000000000d+00 1.0000000000d+00 15 1.3444588473d+01 1.0000000000d+00 1.0000000000d+00 16 6.1019005222d+00 1.0000000000d+00 1.0000000000d+00 17 2.9371953480d+00 1.0000000000d+00 1.0000000000d+00 18 1.3531980466d+00 1.0000000000d+00 1.0000000000d+00 19 3.1801910750d-01 1.0000000000d+00 1.0000000000d+00 20 1.1524753307d-01 1.0000000000d+00 1.0000000000d+00 P- 1 1.0432211186d+05 1.0000000000d+00 1.0000000000d+00 2 1.5833602116d+04 1.0000000000d+00 1.0000000000d+00 3 3.7654087816d+03 1.0000000000d+00 1.0000000000d+00 4 1.1625620768d+03 1.0000000000d+00 1.0000000000d+00 5 4.2395987539d+02 1.0000000000d+00 1.0000000000d+00 6 1.7258890638d+02 1.0000000000d+00 1.0000000000d+00 7 7.5692920109d+01 1.0000000000d+00 1.0000000000d+00 8 3.4776551337d+01 1.0000000000d+00 1.0000000000d+00 9 1.6431717311d+01 1.0000000000d+00 1.0000000000d+00 10 7.5178215225d+00 1.0000000000d+00 1.0000000000d+00 11 3.4190465750d+00 1.0000000000d+00 1.0000000000d+00 12 1.5071597433d+00 1.0000000000d+00 1.0000000000d+00 13 5.1227036381d-01 1.0000000000d+00 1.0000000000d+00 14 1.9798095830d-01 1.0000000000d+00 1.0000000000d+00 15 7.1581454496d-02 1.0000000000d+00 1.0000000000d+00 P+ 1 2.0523415650d+04 1.0000000000d+00 1.0000000000d+00 2 4.6813668353d+03 1.0000000000d+00 1.0000000000d+00 3 1.4839665777d+03 1.0000000000d+00 1.0000000000d+00 4 5.5724179994d+02 1.0000000000d+00 1.0000000000d+00 5 2.3268997236d+02 1.0000000000d+00 1.0000000000d+00 6 1.0457927851d+02 1.0000000000d+00 1.0000000000d+00 7 4.9343367963d+01 1.0000000000d+00 1.0000000000d+00 8 2.4089009195d+01 1.0000000000d+00 1.0000000000d+00 9 1.1940072137d+01 1.0000000000d+00 1.0000000000d+00 10 5.7391045617d+00 1.0000000000d+00 1.0000000000d+00 11 2.7066546677d+00 1.0000000000d+00 1.0000000000d+00 12 1.2465028315d+00 1.0000000000d+00 1.0000000000d+00 13 4.4480739771d-01 1.0000000000d+00 1.0000000000d+00 14 1.7289761344d-01 1.0000000000d+00 1.0000000000d+00 15 6.4401906516d-02 1.0000000000d+00 1.0000000000d+00 D- 1 5.4427242854d+02 1.0000000000d+00 1.0000000000d+00 2 1.5652934450d+02 1.0000000000d+00 1.0000000000d+00 3 5.9072550447d+01 1.0000000000d+00 1.0000000000d+00 4 2.5085420896d+01 1.0000000000d+00 1.0000000000d+00 5 1.1406257480d+01 1.0000000000d+00 1.0000000000d+00 6 5.3088322232d+00 1.0000000000d+00 1.0000000000d+00 7 2.4430782426d+00 1.0000000000d+00 1.0000000000d+00 8 1.0888062524d+00 1.0000000000d+00 1.0000000000d+00 9 4.3891900545d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 4.8623361740d+02 1.0000000000d+00 1.0000000000d+00 2 1.4524027594d+02 1.0000000000d+00 1.0000000000d+00 3 5.5826843919d+01 1.0000000000d+00 1.0000000000d+00 4 2.3970728221d+01 1.0000000000d+00 1.0000000000d+00 5 1.0979625367d+01 1.0000000000d+00 1.0000000000d+00 6 5.1316321995d+00 1.0000000000d+00 1.0000000000d+00 7 2.3690500416d+00 1.0000000000d+00 1.0000000000d+00 8 1.0586669647d+00 1.0000000000d+00 1.0000000000d+00 9 4.2771169993d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -4.3921788d+02 -5.7814465d+01 -8.2924909d+00 -7.1246837d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.4498899d-05 -4.6438605d-06 -1.8152120d-06 5.0405889d-07 2 5.6313010d-05 -1.8078684d-05 -7.0677738d-06 1.9608878d-06 3 1.9631489d-04 -6.3200803d-05 -2.4722540d-05 6.8701327d-06 4 6.5354594d-04 -2.1110612d-04 -8.2583619d-05 2.2894141d-05 5 2.1101418d-03 -6.8389347d-04 -2.6779246d-04 7.4508896d-05 6 6.5301565d-03 -2.1278115d-03 -8.3314534d-04 2.3070429d-04 7 1.9027569d-02 -6.2609532d-03 -2.4568995d-03 6.8478894d-04 8 5.1147755d-02 -1.7221614d-02 -6.7697652d-03 1.8724661d-03 9 1.2230884d-01 -4.3279609d-02 -1.7149918d-02 4.7969566d-03 10 2.4282084d-01 -9.5712801d-02 -3.8390600d-02 1.0615991d-02 11 3.4916430d-01 -1.7095806d-01 -7.0885154d-02 2.0067919d-02 12 2.7874506d-01 -1.9139234d-01 -8.3268039d-02 2.2912770d-02 13 7.3788118d-02 4.4108755d-02 2.2158652d-02 -4.8924852d-03 14 -5.2975337d-04 5.1119303d-01 3.2991031d-01 -1.0217787d-01 15 1.8774762d-03 5.0209649d-01 4.7266538d-01 -1.4228052d-01 16 -9.0377543d-04 9.9351525d-02 -1.3588307d-01 3.8522958d-02 17 3.9729583d-04 -1.6084423d-03 -7.2863681d-01 3.4624307d-01 18 -1.4763709d-04 2.0759724d-03 -4.0429018d-01 2.9658125d-01 19 3.1552077d-05 -2.8115727d-04 -1.3681719d-02 -6.9638578d-01 20 -1.1107819d-05 8.8070922d-05 2.6012815d-03 -5.1691794d-01 *** Small Component *** 21 4.8010145d-05 -1.5351457d-05 -6.0000932d-06 1.6674308d-06 22 1.7936369d-04 -5.7364609d-05 -2.2412918d-05 6.2127163d-06 23 4.8919119d-04 -1.5646062d-04 -6.1160346d-05 1.7007679d-05 24 1.1775843d-03 -3.7692286d-04 -1.4726547d-04 4.0789686d-05 25 2.5813380d-03 -8.2726022d-04 -3.2350095d-04 9.0042023d-05 26 5.2583105d-03 -1.6922470d-03 -6.6152869d-04 1.8306213d-04 27 9.9901153d-03 -3.2449507d-03 -1.2713728d-03 3.5438757d-04 28 1.7581911d-02 -5.8447564d-03 -2.2938571d-03 6.3417891d-04 29 2.7816751d-02 -9.7237441d-03 -3.8474583d-03 1.0760945d-03 30 3.7016308d-02 -1.4426179d-02 -5.7785636d-03 1.5974636d-03 31 3.6144919d-02 -1.7514172d-02 -7.2537047d-03 2.0533297d-03 32 1.9776549d-02 -1.3463537d-02 -5.8538104d-03 1.6107002d-03 33 3.5595218d-03 2.0686533d-03 1.0342785d-03 -2.2668853d-04 34 -1.7877130d-05 1.6989024d-02 1.0948679d-02 -3.3904372d-03 35 4.3882149d-05 1.1647641d-02 1.0953245d-02 -3.2969644d-03 36 -1.4219800d-05 1.5531228d-03 -2.1185095d-03 6.0016093d-04 37 4.3297466d-06 -1.7471243d-05 -7.8924547d-03 3.7497440d-03 38 -1.0885988d-06 1.5279507d-05 -2.9726324d-03 2.1803918d-03 39 1.1168895d-07 -1.0032797d-06 -4.8779798d-05 -2.4818083d-03 40 -2.3300548d-08 1.8915261d-07 5.5859616d-06 -1.1090271d-03 2P- 3P- 4P- -5.1425539d+01 -6.0808819d+00 -3.3572141d-01 ------------ ------------ ------------ *** Large Component *** 1 1.2770392d-04 -5.0028162d-05 1.1071772d-05 2 5.0334538d-04 -1.9762569d-04 4.3813033d-05 3 2.1591696d-03 -8.4815819d-04 1.8743097d-04 4 9.4397763d-03 -3.7439987d-03 8.3228491d-04 5 3.6564268d-02 -1.4645920d-02 3.2406522d-03 6 1.1437276d-01 -4.7457527d-02 1.0615337d-02 7 2.6372822d-01 -1.1399019d-01 2.5406341d-02 8 3.9525168d-01 -1.8371144d-01 4.1914044d-02 9 2.9772213d-01 -9.6740376d-02 1.9304738d-02 10 7.1144451d-02 2.7139669d-01 -7.2583396d-02 11 1.4090781d-03 5.3480595d-01 -1.5636114d-01 12 1.3871476d-03 3.2275079d-01 -9.1342872d-02 13 -3.0180497d-04 3.1487401d-02 2.7863335d-01 14 1.4799313d-04 -3.5632930d-03 5.6438656d-01 15 -4.9705075d-05 1.3075947d-03 3.2201964d-01 *** Small Component *** 16 3.4162967d-05 -1.3376272d-05 2.9526082d-06 17 1.8087565d-04 -7.1204436d-05 1.5822220d-05 18 7.1330365d-04 -2.8017728d-04 6.1850953d-05 19 2.2460567d-03 -8.9131811d-04 1.9823486d-04 20 5.7784938d-03 -2.3145065d-03 5.1202896d-04 21 1.1952597d-02 -4.9605795d-03 1.1096987d-03 22 1.8510978d-02 -8.0035743d-03 1.7838350d-03 23 1.8907822d-02 -8.7950401d-03 2.0068280d-03 24 9.7910088d-03 -3.1868491d-03 6.3605959d-04 25 1.5550762d-03 6.0737227d-03 -1.6238386d-03 26 1.2320934d-06 8.0701117d-03 -2.3590946d-03 27 4.6193008d-07 3.2342257d-03 -9.1534917d-04 28 -9.1004315d-06 1.8451411d-04 1.6267023d-03 29 -1.5997116d-06 -1.2760734d-05 2.0487494d-03 30 -2.5247447d-06 3.0582960d-06 7.0280878d-04 2P+ 3P+ 4P+ -5.0067812d+01 -5.8849511d+00 -3.2527823d-01 ------------ ------------ ------------ *** Large Component *** 1 1.0175131d-04 -3.9945323d-05 8.7669074d-06 2 8.5646961d-04 -3.3739687d-04 7.4723988d-05 3 4.8140674d-03 -1.9013119d-03 4.1745607d-04 4 2.0574832d-02 -8.2242140d-03 1.8248100d-03 5 6.9277628d-02 -2.8267536d-02 6.2268639d-03 6 1.7844994d-01 -7.5880345d-02 1.6981227d-02 7 3.2698398d-01 -1.4619338d-01 3.2444077d-02 8 3.6696722d-01 -1.7084631d-01 3.9178572d-02 9 1.8878353d-01 1.5803425d-02 -9.5155337d-03 10 2.9832465d-02 3.6970204d-01 -9.6331671d-02 11 1.3916972d-03 4.9508021d-01 -1.5361220d-01 12 4.4609340d-04 2.3167964d-01 -4.7676430d-02 13 -2.2882996d-05 1.8200107d-02 3.2796183d-01 14 7.3640101d-06 -1.2858208d-03 5.5023388d-01 15 -6.0255546d-06 6.6518854d-04 2.7968362d-01 *** Small Component *** 16 9.8513670d-05 -3.8608977d-05 8.4662343d-06 17 4.3991788d-04 -1.7302821d-04 3.8325720d-05 18 1.4516034d-03 -5.7237911d-04 1.2562970d-04 19 3.8822994d-03 -1.5495611d-03 3.4379035d-04 20 8.5396684d-03 -3.4796562d-03 7.6635807d-04 21 1.4830966d-02 -6.2989731d-03 1.4094912d-03 22 1.8719130d-02 -8.3608517d-03 1.8552691d-03 23 1.4700303d-02 -6.8388799d-03 1.5682126d-03 24 5.3277296d-03 4.4205528d-04 -2.6725682d-04 25 5.8372005d-04 7.2246080d-03 -1.8822760d-03 26 1.8702679d-05 6.6455801d-03 -2.0617477d-03 27 4.0602818d-06 2.1106192d-03 -4.3433496d-04 28 -1.2272408d-07 9.9043436d-05 1.7845199d-03 29 2.4099434d-08 -4.3617930d-06 1.8666503d-03 30 -1.2181533d-08 1.3770163d-06 5.7908000d-04 3D- -2.0995424d+00 ------------ *** Large Component *** 1 6.6736919d-04 2 5.9257059d-03 3 2.9789017d-02 4 9.8427011d-02 5 2.2267740d-01 6 3.3426860d-01 7 3.4582573d-01 8 2.2089001d-01 9 5.7049865d-02 *** Small Component *** 10 1.3534035d-04 11 6.9576374d-04 12 2.1865753d-03 13 4.7390868d-03 14 7.2460704d-03 15 7.4285791d-03 16 5.2153633d-03 17 2.2241986d-03 18 3.6437527d-04 3D+ -2.0700924d+00 ------------ *** Large Component *** 1 7.1552302d-04 2 6.3774980d-03 3 3.1411654d-02 4 1.0186531d-01 5 2.2589122d-01 6 3.3424214d-01 7 3.4282007d-01 8 2.1685564d-01 9 5.5336896d-02 *** Small Component *** 10 1.4890103d-04 11 7.3562165d-04 12 2.2573635d-03 13 4.8073999d-03 14 7.2220523d-03 15 7.3081229d-03 16 5.0936133d-03 17 2.1540122d-03 18 3.4937587d-04 * Radial Moments Sym Orb S+ 1 2.32054d+03 3.34734d+01 4.54765d-02 2.78415d-03 2.14710d-04 2.00117d-05 2 2.38745d+02 7.44592d+00 2.01784d-01 4.80897d-02 1.30821d-02 4.02354d-03 3 3.75907d+01 2.39509d+00 5.95559d-01 4.08117d-01 3.12462d-01 2.65579d-01 4 3.12140d+00 6.52399d-01 1.99170d+00 4.56986d+00 1.18752d+01 3.46913d+01 P- 1 7.70383d+01 7.37520d+00 1.74642d-01 3.74498d-02 9.56125d-03 2.84485d-03 2 1.17264d+01 2.26462d+00 6.09249d-01 4.35463d-01 3.53897d-01 3.24899d-01 3 7.38411d-01 5.12639d-01 2.52213d+00 7.47858d+00 2.56278d+01 1.00327d+02 P+ 1 7.01355d+01 7.16417d+00 1.78279d-01 3.88991d-02 1.00893d-02 3.04664d-03 2 1.07132d+01 2.21645d+00 6.19105d-01 4.49519d-01 3.71091d-01 3.45902d-01 3 6.79101d-01 5.02735d-01 2.56844d+00 7.76117d+00 2.71376d+01 1.08612d+02 D- 1 4.87895d+00 1.92108d+00 6.67385d-01 5.57124d-01 5.69235d-01 6.97890d-01 D+ 1 4.80295d+00 1.90743d+00 6.71950d-01 5.64792d-01 5.81115d-01 7.17565d-01 ****************************************************************************** Selenium [Ar]4s(2)3d(10)4p(4) Nuclear Charge = 34.0000000000 Atomic Mass = 80.0000000000 Nuclear Radius = 1.017864d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 2.0 2.0 0.0 0.0 2 0.53333333 0.0 1.0 3.0 0.0 0.0 3 0.06666667 0.0 0.0 4.0 0.0 0.0 * Energies Total Energy = -2.42858680898905d+03 Mass Energy = -2.42855212569600d+03 Kinetic Energy = 4.91638980457129d+03 Potential Energy = -4.91642448786435d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 3.1123238308d+07 1.0000000000d+00 1.0000000000d+00 2 4.5712617575d+06 1.0000000000d+00 1.0000000000d+00 3 9.5748246888d+05 1.0000000000d+00 1.0000000000d+00 4 2.4499523044d+05 1.0000000000d+00 1.0000000000d+00 5 7.2749950813d+04 1.0000000000d+00 1.0000000000d+00 6 2.4172923473d+04 1.0000000000d+00 1.0000000000d+00 7 8.7720587869d+03 1.0000000000d+00 1.0000000000d+00 8 3.4203243543d+03 1.0000000000d+00 1.0000000000d+00 9 1.4152597157d+03 1.0000000000d+00 1.0000000000d+00 10 6.1505256541d+02 1.0000000000d+00 1.0000000000d+00 11 2.7825432386d+02 1.0000000000d+00 1.0000000000d+00 12 1.2926867115d+02 1.0000000000d+00 1.0000000000d+00 13 5.8981545701d+01 1.0000000000d+00 1.0000000000d+00 14 2.8780853345d+01 1.0000000000d+00 1.0000000000d+00 15 1.4009591660d+01 1.0000000000d+00 1.0000000000d+00 16 6.2655529395d+00 1.0000000000d+00 1.0000000000d+00 17 3.0766091702d+00 1.0000000000d+00 1.0000000000d+00 18 1.4600596185d+00 1.0000000000d+00 1.0000000000d+00 19 3.7613053445d-01 1.0000000000d+00 1.0000000000d+00 20 1.3730811022d-01 1.0000000000d+00 1.0000000000d+00 P- 1 1.1980284715d+05 1.0000000000d+00 1.0000000000d+00 2 1.8077417520d+04 1.0000000000d+00 1.0000000000d+00 3 4.2583673540d+03 1.0000000000d+00 1.0000000000d+00 4 1.3033598746d+03 1.0000000000d+00 1.0000000000d+00 5 4.7239150591d+02 1.0000000000d+00 1.0000000000d+00 6 1.9150115737d+02 1.0000000000d+00 1.0000000000d+00 7 8.3779365077d+01 1.0000000000d+00 1.0000000000d+00 8 3.8447603224d+01 1.0000000000d+00 1.0000000000d+00 9 1.8168032902d+01 1.0000000000d+00 1.0000000000d+00 10 8.3531572109d+00 1.0000000000d+00 1.0000000000d+00 11 3.8240139143d+00 1.0000000000d+00 1.0000000000d+00 12 1.7074805661d+00 1.0000000000d+00 1.0000000000d+00 13 5.9984528343d-01 1.0000000000d+00 1.0000000000d+00 14 2.3553855913d-01 1.0000000000d+00 1.0000000000d+00 15 8.6143591711d-02 1.0000000000d+00 1.0000000000d+00 P+ 1 2.1931054385d+04 1.0000000000d+00 1.0000000000d+00 2 4.9942135013d+03 1.0000000000d+00 1.0000000000d+00 3 1.5810241536d+03 1.0000000000d+00 1.0000000000d+00 4 5.9323605419d+02 1.0000000000d+00 1.0000000000d+00 5 2.4766584059d+02 1.0000000000d+00 1.0000000000d+00 6 1.1135354511d+02 1.0000000000d+00 1.0000000000d+00 7 5.2586688616d+01 1.0000000000d+00 1.0000000000d+00 8 2.5706077777d+01 1.0000000000d+00 1.0000000000d+00 9 1.2760105164d+01 1.0000000000d+00 1.0000000000d+00 10 6.1617780497d+00 1.0000000000d+00 1.0000000000d+00 11 2.9313155736d+00 1.0000000000d+00 1.0000000000d+00 12 1.3727314809d+00 1.0000000000d+00 1.0000000000d+00 13 5.1767566504d-01 1.0000000000d+00 1.0000000000d+00 14 2.0458704847d-01 1.0000000000d+00 1.0000000000d+00 15 7.7021303429d-02 1.0000000000d+00 1.0000000000d+00 D- 1 6.1690182861d+02 1.0000000000d+00 1.0000000000d+00 2 1.7682775696d+02 1.0000000000d+00 1.0000000000d+00 3 6.6726752531d+01 1.0000000000d+00 1.0000000000d+00 4 2.8394894187d+01 1.0000000000d+00 1.0000000000d+00 5 1.2951369397d+01 1.0000000000d+00 1.0000000000d+00 6 6.0636039354d+00 1.0000000000d+00 1.0000000000d+00 7 2.8170644287d+00 1.0000000000d+00 1.0000000000d+00 8 1.2716575025d+00 1.0000000000d+00 1.0000000000d+00 9 5.1768455310d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 5.4844531893d+02 1.0000000000d+00 1.0000000000d+00 2 1.6386337563d+02 1.0000000000d+00 1.0000000000d+00 3 6.3068888699d+01 1.0000000000d+00 1.0000000000d+00 4 2.7160811751d+01 1.0000000000d+00 1.0000000000d+00 5 1.2488535741d+01 1.0000000000d+00 1.0000000000d+00 6 5.8740476311d+00 1.0000000000d+00 1.0000000000d+00 7 2.7382823566d+00 1.0000000000d+00 1.0000000000d+00 8 1.2393787420d+00 1.0000000000d+00 1.0000000000d+00 9 5.0549466050d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -4.6836713d+02 -6.2369735d+01 -9.2218766d+00 -8.6241651d-01 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.5602217d-05 -5.0205305d-06 -1.9827047d-06 5.8246256d-07 2 6.0001380d-05 -1.9353091d-05 -7.6437900d-06 2.2434345d-06 3 2.0704170d-04 -6.6977903d-05 -2.6472114d-05 7.7826777d-06 4 6.8360486d-04 -2.2191088d-04 -8.7702859d-05 2.5719784d-05 5 2.1843576d-03 -7.1168810d-04 -2.8160344d-04 8.2899262d-05 6 6.7078226d-03 -2.1973304d-03 -8.6919888d-04 2.5459105d-04 7 1.9469599d-02 -6.4432620d-03 -2.5553984d-03 7.5366854d-04 8 5.2199911d-02 -1.7678530d-02 -7.0208699d-03 2.0539535d-03 9 1.2455608d-01 -4.4382050d-02 -1.7780782d-02 5.2637802d-03 10 2.4626312d-01 -9.7865866d-02 -3.9672784d-02 1.1603114d-02 11 3.5059670d-01 -1.7376452d-01 -7.2954464d-02 2.1876828d-02 12 2.7474167d-01 -1.8995578d-01 -8.3583056d-02 2.4300890d-02 13 6.9475925d-02 5.9952226d-02 3.0404504d-02 -7.5253768d-03 14 -1.4604501d-03 5.2404935d-01 3.4905454d-01 -1.1521617d-01 15 2.0537306d-03 4.8782415d-01 4.6593065d-01 -1.4826048d-01 16 -1.0258584d-03 9.0563865d-02 -1.7782854d-01 5.3963601d-02 17 4.9562420d-04 -3.2888124d-03 -7.2699259d-01 3.8766351d-01 18 -1.8726288d-04 2.3488767d-03 -3.7623591d-01 2.8982968d-01 19 4.1455055d-05 -3.7070788d-04 -1.3570766d-02 -7.2010196d-01 20 -1.3678254d-05 1.0476337d-04 2.1472921d-03 -5.1234196d-01 *** Small Component *** 21 5.0113149d-05 -1.6098454d-05 -6.3572819d-06 1.8691669d-06 22 1.8780436d-04 -6.0338892d-05 -2.3815858d-05 6.9831603d-06 23 5.1227758d-04 -1.6461231d-04 -6.5016103d-05 1.9128943d-05 24 1.2342490d-03 -3.9686732d-04 -1.5663630d-04 4.5891261d-05 25 2.6985624d-03 -8.6895033d-04 -3.4335830d-04 1.0112018d-04 26 5.4873887d-03 -1.7741693d-03 -7.0058672d-04 2.0505493d-04 27 1.0423900d-02 -3.4028486d-03 -1.3473349d-03 3.9740989d-04 28 1.8333682d-02 -6.1255758d-03 -2.4285043d-03 7.1010470d-04 29 2.8968083d-02 -1.0189238d-02 -4.0757328d-03 1.2064877d-03 30 3.8392711d-02 -1.5074790d-02 -6.1021641d-03 1.7841354d-03 31 3.7111588d-02 -1.8191502d-02 -7.6283667d-03 2.2872361d-03 32 1.9919430d-02 -1.3649529d-02 -6.0021425d-03 1.7449777d-03 33 3.4094653d-03 2.8684442d-03 1.4484518d-03 -3.5680174d-04 34 -5.0192418d-05 1.7765440d-02 1.1815193d-02 -3.8993057d-03 35 4.9058278d-05 1.1552937d-02 1.1022258d-02 -3.5071792d-03 36 -1.6376981d-05 1.4348390d-03 -2.8100160d-03 8.5216750d-04 37 5.5380156d-06 -3.6585582d-05 -8.0595733d-03 4.2968061d-03 38 -1.4376096d-06 1.7977352d-05 -2.8735533d-03 2.2133184d-03 39 1.6035352d-07 -1.4427150d-06 -5.2625679d-05 -2.7909695d-03 40 -3.1571531d-08 2.4710444d-07 5.0356519d-06 -1.1998149d-03 2P- 3P- 4P- -5.5712394d+01 -6.8813333d+00 -4.0124873d-01 ------------ ------------ ------------ *** Large Component *** 1 1.2893242d-04 -5.1232134d-05 1.2397798d-05 2 4.9822300d-04 -1.9836880d-04 4.8090061d-05 3 2.0830088d-03 -8.3005307d-04 2.0054554d-04 4 8.9912916d-03 -3.6154297d-03 8.7908849d-04 5 3.4839215d-02 -1.4150486d-02 3.4228013d-03 6 1.0988090d-01 -4.6175652d-02 1.1300718d-02 7 2.5702993d-01 -1.1258961d-01 2.7439381d-02 8 3.9333400d-01 -1.8504572d-01 4.6242928d-02 9 3.0621497d-01 -1.0653098d-01 2.3529041d-02 10 7.7338793d-02 2.5874845d-01 -7.6329449d-02 11 1.8108984d-03 5.3710530d-01 -1.7478505d-01 12 1.4526610d-03 3.3073065d-01 -1.0157503d-01 13 -3.4063474d-04 3.3479099d-02 3.0446439d-01 14 1.5931090d-04 -3.3060870d-03 5.6545330d-01 15 -5.4727723d-05 1.3435851d-03 2.9973877d-01 *** Small Component *** 16 3.4081783d-05 -1.3539232d-05 3.2670292d-06 17 1.7843810d-04 -7.1232239d-05 1.7314251d-05 18 7.0409813d-04 -2.8059442d-04 6.7709675d-05 19 2.2285304d-03 -8.9662457d-04 2.1814248d-04 20 5.7738871d-03 -2.3451208d-03 5.6712440d-04 21 1.2063416d-02 -5.0704936d-03 1.2410697d-03 22 1.8958047d-02 -8.3072902d-03 2.0245505d-03 23 1.9773954d-02 -9.3101626d-03 2.3269044d-03 24 1.0586283d-02 -3.6898203d-03 8.1513726d-04 25 1.7827691d-03 6.1041695d-03 -1.7999823d-03 26 6.1237467d-06 8.5714769d-03 -2.7888353d-03 27 3.9562676d-07 3.5276476d-03 -1.0834605d-03 28 -1.0614724d-05 2.1229029d-04 1.9234038d-03 29 -1.8987574d-06 -1.2886671d-05 2.2388462d-03 30 -3.0385644d-06 3.4597752d-06 7.1760771d-04 2P+ 3P+ 4P+ -5.4162678d+01 -6.6527240d+00 -3.8617118d-01 ------------ ------------ ------------ *** Large Component *** 1 1.0277413d-04 -4.0952907d-05 9.8229705d-06 2 8.6230904d-04 -3.4467166d-04 8.3364309d-05 3 4.8427926d-03 -1.9415856d-03 4.6592361d-04 4 2.0694354d-02 -8.3945692d-03 2.0343621d-03 5 6.9643951d-02 -2.8858051d-02 6.9497635d-03 6 1.7919936d-01 -7.7371538d-02 1.8919120d-02 7 3.2778978d-01 -1.4902749d-01 3.6195852d-02 8 3.6625263d-01 -1.7266138d-01 4.3246122d-02 9 1.8722284d-01 1.8802851d-02 -1.1514259d-02 10 2.9478233d-02 3.7532232d-01 -1.0821500d-01 11 1.4095720d-03 4.9473328d-01 -1.7179179d-01 12 3.9560551d-04 2.2240761d-01 -4.3677028d-02 13 -2.2813281d-05 1.7571491d-02 3.5558492d-01 14 9.4574279d-07 -6.0463084d-04 5.4543240d-01 15 -5.9433271d-06 5.8869842d-04 2.5834543d-01 *** Small Component *** 16 1.0172769d-04 -4.0464434d-05 9.6973431d-06 17 4.5512841d-04 -1.8160898d-04 4.3929109d-05 18 1.5033237d-03 -6.0167101d-04 1.4433093d-04 19 4.0236971d-03 -1.6296091d-03 3.9487942d-04 20 8.8512206d-03 -3.6622064d-03 8.8176115d-04 21 1.5364045d-02 -6.6251901d-03 1.6198068d-03 22 1.9370841d-02 -8.7973215d-03 2.1364131d-03 23 1.5156700d-02 -7.1396829d-03 1.7881583d-03 24 5.4625374d-03 5.4404149d-04 -3.3430695d-04 25 5.9770432d-04 7.5996026d-03 -2.1908801d-03 26 1.9713892d-05 6.9110936d-03 -2.3995185d-03 27 3.7782018d-06 2.1263117d-03 -4.1758931d-04 28 -1.3199388d-07 1.0315838d-04 2.0872963d-03 29 2.5700435d-09 -2.2302164d-06 2.0128041d-03 30 -1.3158048d-08 1.3325182d-06 5.8496376d-04 3D- -2.6199729d+00 ------------ *** Large Component *** 1 6.2518797d-04 2 5.5680812d-03 3 2.8375565d-02 4 9.5167011d-02 5 2.1928089d-01 6 3.3515831d-01 7 3.4957389d-01 8 2.1831617d-01 9 5.2937291d-02 *** Small Component *** 10 1.3329444d-04 11 6.9233600d-04 12 2.2105236d-03 13 4.8722521d-03 14 7.6015560d-03 15 7.9593188d-03 16 5.6606666d-03 17 2.3755755d-03 18 3.6706237d-04 3D+ -2.5843573d+00 ------------ *** Large Component *** 1 6.6528032d-04 2 5.9717389d-03 3 2.9850086d-02 4 9.8269735d-02 5 2.2214665d-01 6 3.3507082d-01 7 3.4675828d-01 8 2.1459900d-01 9 5.1476258d-02 *** Small Component *** 10 1.4667630d-04 11 7.3088363d-04 12 2.2789381d-03 13 4.9355818d-03 14 7.5740077d-03 15 7.8380858d-03 16 5.5390760d-03 17 2.3063869d-03 18 3.5332329d-04 * Radial Moments Sym Orb S+ 1 2.47893d+03 3.45655d+01 4.40631d-02 2.61431d-03 1.95401d-04 1.76515d-05 2 2.57041d+02 7.71407d+00 1.95025d-01 4.49235d-02 1.18096d-02 3.50915d-03 3 4.12534d+01 2.50267d+00 5.71038d-01 3.74888d-01 2.74592d-01 2.22912d-01 4 3.80739d+00 7.10797d-01 1.83675d+00 3.87644d+00 9.23611d+00 2.46765d+01 P- 1 8.29487d+01 7.64497d+00 1.68516d-01 3.48653d-02 8.58670d-03 2.46389d-03 2 1.29205d+01 2.37518d+00 5.81206d-01 3.95710d-01 3.05650d-01 2.66046d-01 3 9.44048d-01 5.72677d-01 2.27043d+00 6.04672d+00 1.85729d+01 6.51408d+01 P+ 1 7.50469d+01 7.41220d+00 1.72251d-01 3.63014d-02 9.09149d-03 2.65002d-03 2 1.17368d+01 2.32198d+00 5.91023d-01 4.09030d-01 3.21122d-01 2.83975d-01 3 8.61408d-01 5.60608d-01 2.31583d+00 6.29644d+00 1.97715d+01 7.10341d+01 D- 1 5.48243d+00 2.04369d+00 6.22307d-01 4.80405d-01 4.50414d-01 5.03424d-01 D+ 1 5.39456d+00 2.02897d+00 6.26513d-01 4.86871d-01 4.59527d-01 5.17081d-01 ****************************************************************************** Bromine [Ar]4s(2)3d(10)4p(5) Nuclear Charge = 35.0000000000 Atomic Mass = 79.0000000000 Nuclear Radius = 1.014187d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.66666667 0.0 2.0 3.0 0.0 0.0 2 0.33333333 0.0 1.0 4.0 0.0 0.0 * Energies Total Energy = -2.60502190038761d+03 Mass Energy = -2.60498248008052d+03 Kinetic Energy = 5.27728720815992d+03 Potential Energy = -5.27732662846701d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 2.9154529718d+07 1.0000000000d+00 1.0000000000d+00 2 4.1969958097d+06 1.0000000000d+00 1.0000000000d+00 3 8.6747716583d+05 1.0000000000d+00 1.0000000000d+00 4 2.2040501001d+05 1.0000000000d+00 1.0000000000d+00 5 6.5132241806d+04 1.0000000000d+00 1.0000000000d+00 6 2.1534916591d+04 1.0000000000d+00 1.0000000000d+00 7 7.7857356480d+03 1.0000000000d+00 1.0000000000d+00 8 3.0255661303d+03 1.0000000000d+00 1.0000000000d+00 9 1.2478105300d+03 1.0000000000d+00 1.0000000000d+00 10 5.4057703609d+02 1.0000000000d+00 1.0000000000d+00 11 2.4384310146d+02 1.0000000000d+00 1.0000000000d+00 12 1.1268618741d+02 1.0000000000d+00 1.0000000000d+00 13 4.7523257001d+01 1.0000000000d+00 1.0000000000d+00 14 2.3229445616d+01 1.0000000000d+00 1.0000000000d+00 15 1.1330280491d+01 1.0000000000d+00 1.0000000000d+00 16 4.6749964233d+00 1.0000000000d+00 1.0000000000d+00 17 2.1121227132d+00 1.0000000000d+00 1.0000000000d+00 18 7.1927200949d-01 1.0000000000d+00 1.0000000000d+00 19 3.5565810374d-01 1.0000000000d+00 1.0000000000d+00 20 1.3960151842d-01 1.0000000000d+00 1.0000000000d+00 P- 1 1.3849763416d+05 1.0000000000d+00 1.0000000000d+00 2 2.0771721491d+04 1.0000000000d+00 1.0000000000d+00 3 4.8485531174d+03 1.0000000000d+00 1.0000000000d+00 4 1.4701760645d+03 1.0000000000d+00 1.0000000000d+00 5 5.2896151689d+02 1.0000000000d+00 1.0000000000d+00 6 2.1328046158d+02 1.0000000000d+00 1.0000000000d+00 7 9.2963205420d+01 1.0000000000d+00 1.0000000000d+00 8 4.2564579028d+01 1.0000000000d+00 1.0000000000d+00 9 2.0096249069d+01 1.0000000000d+00 1.0000000000d+00 10 9.2770813315d+00 1.0000000000d+00 1.0000000000d+00 11 4.2700682397d+00 1.0000000000d+00 1.0000000000d+00 12 1.9275773248d+00 1.0000000000d+00 1.0000000000d+00 13 6.9830599505d-01 1.0000000000d+00 1.0000000000d+00 14 2.7708576245d-01 1.0000000000d+00 1.0000000000d+00 15 1.0185053728d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.3175317270d+04 1.0000000000d+00 1.0000000000d+00 2 5.2608193560d+03 1.0000000000d+00 1.0000000000d+00 3 1.6627550173d+03 1.0000000000d+00 1.0000000000d+00 4 6.2339425372d+02 1.0000000000d+00 1.0000000000d+00 5 2.6015970679d+02 1.0000000000d+00 1.0000000000d+00 6 1.1693433665d+02 1.0000000000d+00 1.0000000000d+00 7 5.5211236898d+01 1.0000000000d+00 1.0000000000d+00 8 2.6990591930d+01 1.0000000000d+00 1.0000000000d+00 9 1.3393396401d+01 1.0000000000d+00 1.0000000000d+00 10 6.4806264750d+00 1.0000000000d+00 1.0000000000d+00 11 3.1028741639d+00 1.0000000000d+00 1.0000000000d+00 12 1.4719920717d+00 1.0000000000d+00 1.0000000000d+00 13 5.8669250720d-01 1.0000000000d+00 1.0000000000d+00 14 2.3551127195d-01 1.0000000000d+00 1.0000000000d+00 15 8.9550236427d-02 1.0000000000d+00 1.0000000000d+00 D- 1 6.9841576326d+02 1.0000000000d+00 1.0000000000d+00 2 1.9927353510d+02 1.0000000000d+00 1.0000000000d+00 3 7.5066030482d+01 1.0000000000d+00 1.0000000000d+00 4 3.1979628792d+01 1.0000000000d+00 1.0000000000d+00 5 1.4620551812d+01 1.0000000000d+00 1.0000000000d+00 6 6.8763989750d+00 1.0000000000d+00 1.0000000000d+00 7 3.2187781824d+00 1.0000000000d+00 1.0000000000d+00 8 1.4676216256d+00 1.0000000000d+00 1.0000000000d+00 9 6.0158439745d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 6.1247396900d+02 1.0000000000d+00 1.0000000000d+00 2 1.8298620531d+02 1.0000000000d+00 1.0000000000d+00 3 7.0491341848d+01 1.0000000000d+00 1.0000000000d+00 4 3.0431827944d+01 1.0000000000d+00 1.0000000000d+00 5 1.4037504762d+01 1.0000000000d+00 1.0000000000d+00 6 6.6369218893d+00 1.0000000000d+00 1.0000000000d+00 7 3.1191568268d+00 1.0000000000d+00 1.0000000000d+00 8 1.4265730732d+00 1.0000000000d+00 1.0000000000d+00 9 5.8596528715d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -4.9852117d+02 -6.7124640d+01 -1.0199240d+01 -1.0207478d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.8614876d-05 -6.0183787d-06 -2.4007362d-06 7.3813662d-07 2 7.2272212d-05 -2.3417190d-05 -9.3397255d-06 2.8709653d-06 3 2.5163985d-04 -8.1848735d-05 -3.2684471d-05 1.0052299d-05 4 8.3578193d-04 -2.7259075d-04 -1.0876611d-04 3.3429436d-05 5 2.6888990d-03 -8.8184221d-04 -3.5270468d-04 1.0852986d-04 6 8.3010321d-03 -2.7336929d-03 -1.0914508d-03 3.3539239d-04 7 2.4088159d-02 -8.0502016d-03 -3.2299684d-03 9.9469315d-04 8 6.4201068d-02 -2.1978100d-02 -8.8122864d-03 2.7086141d-03 9 1.4989441d-01 -5.4781294d-02 -2.2264631d-02 6.8734607d-03 10 2.8180043d-01 -1.1660075d-01 -4.7887943d-02 1.4762201d-02 11 3.5751663d-01 -1.9400076d-01 -8.3602625d-02 2.6077897d-02 12 2.2434375d-01 -1.5525162d-01 -6.9360690d-02 2.1551184d-02 13 3.5542275d-02 2.3881040d-01 1.3040534d-01 -4.1638571d-02 14 -4.0446870d-03 6.0087520d-01 4.7950618d-01 -1.6555979d-01 15 1.9310187d-03 3.1442313d-01 2.7523214d-01 -9.4749122d-02 16 -8.6665091d-04 2.8266450d-02 -6.1252003d-01 2.6683269d-01 17 3.9015818d-04 -1.5601871d-03 -6.4983615d-01 4.9689416d-01 18 -2.0169251d-04 1.0197958d-03 -6.4894582d-02 -1.1096975d-01 19 1.1801855d-04 -5.8883276d-04 1.2306790d-02 -7.5080503d-01 20 -2.6897476d-05 1.1572735d-04 -2.4545961d-03 -3.6902112d-01 *** Small Component *** 21 5.8565387d-05 -1.8907046d-05 -7.5434520d-06 2.3198104d-06 22 2.1950007d-04 -7.0799552d-05 -2.8210359d-05 8.6687850d-06 23 6.0131571d-04 -1.9424304d-04 -7.7527916d-05 2.3846715d-05 24 1.4495445d-03 -4.6783916d-04 -1.8635866d-04 5.7253741d-05 25 3.1752888d-03 -1.0286091d-03 -4.1086928d-04 1.2641880d-04 26 6.4606101d-03 -2.0978668d-03 -8.3592180d-04 2.5676737d-04 27 1.2223794d-02 -4.0269944d-03 -1.6130378d-03 4.9665616d-04 28 2.1305407d-02 -7.1899579d-03 -2.8774159d-03 8.8412621d-04 29 3.2846117d-02 -1.1843178d-02 -4.8056669d-03 1.4832788d-03 30 4.1293584d-02 -1.6872984d-02 -6.9192323d-03 2.1324255d-03 31 3.5494561d-02 -1.9042035d-02 -8.1959421d-03 2.5560980d-03 32 1.5207106d-02 -1.0442960d-02 -4.6650555d-03 1.4495083d-03 33 1.5671503d-03 1.0364537d-02 5.6467725d-03 -1.8023007d-03 34 -1.2484577d-04 1.8316918d-02 1.4595062d-02 -5.0383533d-03 35 4.1563491d-05 6.6971940d-03 5.8588579d-03 -2.0171657d-03 36 -1.1971130d-05 3.8740507d-04 -8.3681964d-03 3.6445814d-03 37 3.6209089d-06 -1.4656277d-05 -5.9698939d-03 4.5638109d-03 38 -1.0895979d-06 5.6244792d-06 -3.4776863d-04 -5.9469159d-04 39 4.4720885d-07 -2.3123406d-06 4.6314142d-05 -2.8297220d-03 40 -6.3459834d-08 2.9674748d-07 -5.7764276d-06 -8.7136710d-04 2P- 3P- 4P- -6.0195217d+01 -7.7276442d+00 -4.6969841d-01 ------------ ------------ ------------ *** Large Component *** 1 1.2923669d-04 -5.2053707d-05 1.3500349d-05 2 4.8992753d-04 -1.9768611d-04 5.1359218d-05 3 1.9930127d-03 -8.0509650d-04 2.0847412d-04 4 8.4865533d-03 -3.4572633d-03 9.0098686d-04 5 3.2922348d-02 -1.3548708d-02 3.5122157d-03 6 1.0490516d-01 -4.4607439d-02 1.1702525d-02 7 2.4961451d-01 -1.1069747d-01 2.8921913d-02 8 3.9112824d-01 -1.8606751d-01 4.9872949d-02 9 3.1554446d-01 -1.1703306d-01 2.8131517d-02 10 8.4366746d-02 2.4473717d-01 -7.8197180d-02 11 2.3250690d-03 5.3920885d-01 -1.9057823d-01 12 1.5208273d-03 3.3975922d-01 -1.1215924d-01 13 -3.7896355d-04 3.5941528d-02 3.2102154d-01 14 1.6852588d-04 -3.0095473d-03 5.6727120d-01 15 -5.9407186d-05 1.3827743d-03 2.8632823d-01 *** Small Component *** 16 3.3767929d-05 -1.3601153d-05 3.5172552d-06 17 1.7453188d-04 -7.0606987d-05 1.8395649d-05 18 6.8838243d-04 -2.7814334d-04 7.1925505d-05 19 2.1923884d-03 -8.9370067d-04 2.3306196d-04 20 5.7302018d-03 -2.3582141d-03 6.1116220d-04 21 1.2116912d-02 -5.1533842d-03 1.3521492d-03 22 1.9368504d-02 -8.5925493d-03 2.2449310d-03 23 2.0677059d-02 -9.8445726d-03 2.6390711d-03 24 1.1470148d-02 -4.2627856d-03 1.0249270d-03 25 2.0506847d-03 6.0848900d-03 -1.9432889d-03 26 1.3334732d-05 9.0931923d-03 -3.2132440d-03 27 3.2152239d-07 3.8505194d-03 -1.2711626d-03 28 -1.2299924d-05 2.4588552d-04 2.1880550d-03 29 -2.2841062d-06 -1.2685419d-05 2.4360702d-03 30 -3.6029232d-06 3.8840645d-06 7.4534240d-04 2P+ 3P+ 4P+ -5.8433402d+01 -7.4620972d+00 -4.4907745d-01 ------------ ------------ ------------ *** Large Component *** 1 1.0554575d-04 -4.2661354d-05 1.0964123d-05 2 8.8449541d-04 -3.5850097d-04 9.2795032d-05 3 4.9621624d-03 -2.0183546d-03 5.1900352d-04 4 2.1179192d-02 -8.7146657d-03 2.2604437d-03 5 7.1159434d-02 -2.9936587d-02 7.7280361d-03 6 1.8251870d-01 -8.0022280d-02 2.0950679d-02 7 3.3161404d-01 -1.5337518d-01 3.9985296d-02 8 3.6469300d-01 -1.7358062d-01 4.6475907d-02 9 1.8119931d-01 2.9266628d-02 -1.5668259d-02 10 2.7325776d-02 3.8975023d-01 -1.2218082d-01 11 1.3701214d-03 4.9168246d-01 -1.8753637d-01 12 3.0585637d-04 2.0389107d-01 -3.0739886d-02 13 -1.3151773d-05 1.5509800d-02 3.8063508d-01 14 -1.0296961d-05 2.1710739d-04 5.3761044d-01 15 -4.7061428d-06 4.7879457d-04 2.3946477d-01 *** Small Component *** 16 1.0629783d-04 -4.2886287d-05 1.1012855d-05 17 4.7687510d-04 -1.9293131d-04 4.9940549d-05 18 1.5759918d-03 -6.3984769d-04 1.6447025d-04 19 4.2164615d-03 -1.7320076d-03 4.4919036d-04 20 9.2642591d-03 -3.8912722d-03 1.0042825d-03 21 1.6032756d-02 -7.0197277d-03 1.8375705d-03 22 2.0079316d-02 -9.2761952d-03 2.4179735d-03 23 1.5465611d-02 -7.3550348d-03 1.9691835d-03 24 5.4168736d-03 8.6937539d-04 -4.6626900d-04 25 5.6826839d-04 8.0933188d-03 -2.5367679d-03 26 1.9713836d-05 7.0667076d-03 -2.6949924d-03 27 3.0244576d-06 2.0185804d-03 -3.0439333d-04 28 -8.0447229d-08 9.6933689d-05 2.3786271d-03 29 -4.1564682d-08 8.6175673d-07 2.1286064d-03 30 -1.1241789d-08 1.1682487d-06 5.8465343d-04 3D- -3.1793696d+00 ------------ *** Large Component *** 1 5.8306464d-04 2 5.2202698d-03 3 2.7004760d-02 4 9.1918213d-02 5 2.1567657d-01 6 3.3574797d-01 7 3.5328648d-01 8 2.1684651d-01 9 5.0045920d-02 *** Small Component *** 10 1.3046128d-04 11 6.8628614d-04 12 2.2278906d-03 13 4.9910636d-03 14 7.9416141d-03 15 8.4898555d-03 16 6.1146683d-03 17 2.5347301d-03 18 3.7393334d-04 3D+ -3.1366446d+00 ------------ *** Large Component *** 1 6.2641553d-04 2 5.6570109d-03 3 2.8630004d-02 4 9.5465743d-02 5 2.1925997d-01 6 3.3600338d-01 7 3.4994066d-01 8 2.1215183d-01 9 4.8251421d-02 *** Small Component *** 10 1.4558415d-04 11 7.3086768d-04 12 2.3096892d-03 13 5.0741111d-03 14 7.9249363d-03 15 8.3544693d-03 16 5.9660012d-03 17 2.4462534d-03 18 3.5658065d-04 * Radial Moments Sym Orb S+ 1 2.64398d+03 3.56639d+01 4.27299d-02 2.45906d-03 1.78293d-04 1.56320d-05 2 2.76239d+02 7.98417d+00 1.88676d-01 4.20477d-02 1.06922d-02 3.07248d-03 3 4.51629d+01 2.61177d+00 5.48266d-01 3.45349d-01 2.42419d-01 1.88362d-01 4 4.54305d+00 7.67521d-01 1.70917d+00 3.35205d+00 7.41151d+00 1.83780d+01 P- 1 8.91443d+01 7.91663d+00 1.62776d-01 3.25280d-02 7.73615d-03 2.14309d-03 2 1.41942d+01 2.48713d+00 5.55430d-01 3.60943d-01 2.65593d-01 2.19784d-01 3 1.16469d+00 6.30204d-01 2.07364d+00 5.03514d+00 1.40746d+01 4.48916d+01 P+ 1 8.01327d+01 7.66061d+00 1.66609d-01 3.39517d-02 8.21945d-03 2.31519d-03 2 1.28172d+01 2.42848d+00 5.65232d-01 3.73624d-01 2.79619d-01 2.35244d-01 3 1.05446d+00 6.15825d-01 2.11846d+00 5.26093d+00 1.50655d+01 4.93425d+01 D- 1 6.11234d+00 2.16423d+00 5.83849d-01 4.20096d-01 3.64879d-01 3.75842d-01 D+ 1 6.01085d+00 2.14828d+00 5.87808d-01 4.25726d-01 3.72180d-01 3.85873d-01 ****************************************************************************** Krypton [Ar]4s(2)3d(10)4p(6) Nuclear Charge = 36.0000000000 Atomic Mass = 84.0000000000 Nuclear Radius = 1.032273d-04 Speed of Light = 137.0359895000 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 0 0 0 0 0 * Energies Total Energy = -2.78885894346039d+03 Mass Energy = -2.78881246859433d+03 Kinetic Energy = 5.65381873606162d+03 Potential Energy = -5.65386521092769d+03 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 3.0898883292d+07 1.0000000000d+00 1.0000000000d+00 2 4.5684519112d+06 1.0000000000d+00 1.0000000000d+00 3 9.6068576480d+05 1.0000000000d+00 1.0000000000d+00 4 2.4651590799d+05 1.0000000000d+00 1.0000000000d+00 5 7.3117290705d+04 1.0000000000d+00 1.0000000000d+00 6 2.4217724063d+04 1.0000000000d+00 1.0000000000d+00 7 8.7554546025d+03 1.0000000000d+00 1.0000000000d+00 8 3.3979604251d+03 1.0000000000d+00 1.0000000000d+00 9 1.3978374543d+03 1.0000000000d+00 1.0000000000d+00 10 6.0338591647d+02 1.0000000000d+00 1.0000000000d+00 11 2.7092188192d+02 1.0000000000d+00 1.0000000000d+00 12 1.2454347077d+02 1.0000000000d+00 1.0000000000d+00 13 5.2712680011d+01 1.0000000000d+00 1.0000000000d+00 14 2.5846549107d+01 1.0000000000d+00 1.0000000000d+00 15 1.2597033279d+01 1.0000000000d+00 1.0000000000d+00 16 5.1672553034d+00 1.0000000000d+00 1.0000000000d+00 17 2.3656332778d+00 1.0000000000d+00 1.0000000000d+00 18 8.4270751871d-01 1.0000000000d+00 1.0000000000d+00 19 4.1074826251d-01 1.0000000000d+00 1.0000000000d+00 20 1.6139541006d-01 1.0000000000d+00 1.0000000000d+00 P- 1 1.5897369949d+05 1.0000000000d+00 1.0000000000d+00 2 2.3745881319d+04 1.0000000000d+00 1.0000000000d+00 3 5.4925200902d+03 1.0000000000d+00 1.0000000000d+00 4 1.6498326033d+03 1.0000000000d+00 1.0000000000d+00 5 5.8929993068d+02 1.0000000000d+00 1.0000000000d+00 6 2.3632560478d+02 1.0000000000d+00 1.0000000000d+00 7 1.0261667881d+02 1.0000000000d+00 1.0000000000d+00 8 4.6867825981d+01 1.0000000000d+00 1.0000000000d+00 9 2.2101284573d+01 1.0000000000d+00 1.0000000000d+00 10 1.0231976520d+01 1.0000000000d+00 1.0000000000d+00 11 4.7296512887d+00 1.0000000000d+00 1.0000000000d+00 12 2.1555698813d+00 1.0000000000d+00 1.0000000000d+00 13 8.0102431979d-01 1.0000000000d+00 1.0000000000d+00 14 3.2045565115d-01 1.0000000000d+00 1.0000000000d+00 15 1.1841874155d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 2.4648840491d+04 1.0000000000d+00 1.0000000000d+00 2 5.5898369123d+03 1.0000000000d+00 1.0000000000d+00 3 1.7653801183d+03 1.0000000000d+00 1.0000000000d+00 4 6.6103135592d+02 1.0000000000d+00 1.0000000000d+00 5 2.7551112677d+02 1.0000000000d+00 1.0000000000d+00 6 1.2368396510d+02 1.0000000000d+00 1.0000000000d+00 7 5.8327168388d+01 1.0000000000d+00 1.0000000000d+00 8 2.8481023182d+01 1.0000000000d+00 1.0000000000d+00 9 1.4107665954d+01 1.0000000000d+00 1.0000000000d+00 10 6.8231786698d+00 1.0000000000d+00 1.0000000000d+00 11 3.2753755948d+00 1.0000000000d+00 1.0000000000d+00 12 1.5609376693d+00 1.0000000000d+00 1.0000000000d+00 13 6.5209628019d-01 1.0000000000d+00 1.0000000000d+00 14 2.6539631835d-01 1.0000000000d+00 1.0000000000d+00 15 1.0206623849d-01 1.0000000000d+00 1.0000000000d+00 D- 1 7.8735346129d+02 1.0000000000d+00 1.0000000000d+00 2 2.2386376851d+02 1.0000000000d+00 1.0000000000d+00 3 8.4225435360d+01 1.0000000000d+00 1.0000000000d+00 4 3.5910366798d+01 1.0000000000d+00 1.0000000000d+00 5 1.6443363522d+01 1.0000000000d+00 1.0000000000d+00 6 7.7617196373d+00 1.0000000000d+00 1.0000000000d+00 7 3.6552202918d+00 1.0000000000d+00 1.0000000000d+00 8 1.6796609836d+00 1.0000000000d+00 1.0000000000d+00 9 6.9199383836d-01 1.0000000000d+00 1.0000000000d+00 D+ 1 6.7767250078d+02 1.0000000000d+00 1.0000000000d+00 2 2.0247622002d+02 1.0000000000d+00 1.0000000000d+00 3 7.8062304307d+01 1.0000000000d+00 1.0000000000d+00 4 3.3774224374d+01 1.0000000000d+00 1.0000000000d+00 5 1.5624412095d+01 1.0000000000d+00 1.0000000000d+00 6 7.4214915974d+00 1.0000000000d+00 1.0000000000d+00 7 3.5130937251d+00 1.0000000000d+00 1.0000000000d+00 8 1.6210342744d+00 1.0000000000d+00 1.0000000000d+00 9 6.6959275021d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -5.2968444d+02 -7.2079438d+01 -1.1224095d+01 -1.1875108d+00 ------------ ------------ ------------ ------------ *** Large Component *** 1 1.9349252d-05 -6.2832092d-06 2.5303816d-06 8.0806920d-07 2 7.3399001d-05 -2.3887944d-05 9.6185437d-06 3.0709569d-06 3 2.4930418d-04 -8.1446066d-05 3.2835899d-05 1.0489231d-05 4 8.1175625d-04 -2.6599509d-04 1.0715102d-04 3.4206496d-05 5 2.5738687d-03 -8.4799869d-04 3.4244477d-04 1.0944643d-04 6 7.8636551d-03 -2.6022221d-03 1.0489093d-03 3.3478752d-04 7 2.2723791d-02 -7.6244751d-03 3.0886334d-03 9.8793558d-04 8 6.0651755d-02 -2.0827556d-02 8.4291121d-03 2.6910667d-03 9 1.4288486d-01 -5.2184434d-02 2.1403107d-02 6.8625073d-03 10 2.7368376d-01 -1.1259750d-01 4.6628853d-02 1.4930196d-02 11 3.5927202d-01 -1.9161661d-01 8.3167688d-02 2.6938011d-02 12 2.3778935d-01 -1.6571368d-01 7.4612502d-02 2.4105274d-02 13 4.0984586d-02 2.0822812d-01 -1.1351454d-01 -3.7580114d-02 14 -4.4478610d-03 5.9728383d-01 -4.7151357d-01 -1.6898198d-01 15 2.1634067d-03 3.4241583d-01 -3.1244038d-01 -1.1317196d-01 16 -9.8385439d-04 3.3793604d-02 5.8805361d-01 2.6713816d-01 17 4.6743151d-04 -2.5133780d-03 6.7269618d-01 5.3135101d-01 18 -2.3955136d-04 1.3796918d-03 7.2908162d-02 -1.0349866d-01 19 1.3425871d-04 -7.6583259d-04 -1.1459160d-02 -7.6816919d-01 20 -3.0560736d-05 1.5046875d-04 2.4475492d-03 -3.6972627d-01 *** Small Component *** 21 5.8938943d-05 -1.9110256d-05 7.6978357d-06 2.4588140d-06 22 2.2040789d-04 -7.1409495d-05 2.8724084d-05 9.1677070d-06 23 5.9755299d-04 -1.9385786d-04 7.8118952d-05 2.4957465d-05 24 1.4363850d-03 -4.6567120d-04 1.8725681d-04 5.9752764d-05 25 3.1423825d-03 -1.0221719d-03 4.1222805d-04 1.3173959d-04 26 6.3910268d-03 -2.0840737d-03 8.3827511d-04 2.6744169d-04 27 1.2116451d-02 -4.0044537d-03 1.6193164d-03 5.1785338d-04 28 2.1221940d-02 -7.1780984d-03 2.8991583d-03 9.2523924d-04 29 3.3055481d-02 -1.1900490d-02 4.8725225d-03 1.5619218d-03 30 4.2329564d-02 -1.7183809d-02 7.1045180d-03 2.2741825d-03 31 3.7595598d-02 -1.9808698d-02 8.5862110d-03 2.7805429d-03 32 1.6953371d-02 -1.1713276d-02 5.2725687d-03 1.7033988d-03 33 1.9045797d-03 9.5083746d-03 -5.1699362d-03 -1.7107368d-03 34 -1.4489521d-04 1.9204717d-02 -1.5136065d-02 -5.4233909d-03 35 4.9117012d-05 7.6910881d-03 -7.0124404d-03 -2.5402386d-03 36 -1.4289067d-05 4.8688205d-04 8.4458228d-03 3.8356954d-03 37 4.5893649d-06 -2.4810701d-05 6.5404420d-03 5.1648775d-03 38 -1.3992828d-06 8.1837809d-06 4.2291709d-04 -6.0034496d-04 39 5.4561938d-07 -3.2019258d-06 -4.6329039d-05 -3.1113240d-03 40 -7.7186091d-08 4.0714119d-07 6.1904741d-06 -9.3871269d-04 2P- 3P- 4P- -6.4874319d+01 -8.6195269d+00 -5.4129252d-01 ------------ ------------ ------------ *** Large Component *** 1 1.2993786d-04 -5.3032604d-05 1.4459717d-05 2 4.8396677d-04 -1.9784494d-04 5.4032999d-05 3 1.9208405d-03 -7.8632520d-04 2.1406451d-04 4 8.0623104d-03 -3.3266681d-03 9.1145437d-04 5 3.1274951d-02 -1.3037461d-02 3.5530134d-03 6 1.0055450d-01 -4.3259025d-02 1.1933376d-02 7 2.4298666d-01 -1.0907067d-01 2.9968878d-02 8 3.8893887d-01 -1.8709229d-01 5.2763409d-02 9 3.2369673d-01 -1.2626798d-01 3.2266382d-02 10 9.0820019d-02 2.3313552d-01 -7.9209199d-02 11 2.8276678d-03 5.4167399d-01 -2.0409605d-01 12 1.5759159d-03 3.4666989d-01 -1.2042080d-01 13 -4.0719045d-04 3.7482475d-02 3.3561174d-01 14 1.8958729d-04 -3.4566418d-03 5.6786477d-01 15 -5.7399245d-05 1.0325144d-03 2.7573818d-01 *** Small Component *** 16 3.3615906d-05 -1.3723336d-05 3.7307632d-06 17 1.7141608d-04 -7.0255128d-05 1.9244599d-05 18 6.7570850d-04 -2.7672359d-04 7.5222519d-05 19 2.1636567d-03 -8.9337270d-04 2.4495654d-04 20 5.7001179d-03 -2.3762973d-03 6.4741322d-04 21 1.2186122d-02 -5.2436353d-03 1.4467255d-03 22 1.9781691d-02 -8.8828928d-03 2.4406583d-03 23 2.1562551d-02 -1.0381094d-02 2.9280935d-03 24 1.2335952d-02 -4.8223673d-03 1.2326723d-03 25 2.3190447d-03 6.0877879d-03 -2.0671983d-03 26 2.0993388d-05 9.6139076d-03 -3.6215576d-03 27 4.7540906d-08 4.1547999d-03 -1.4433034d-03 28 -1.4048100d-05 2.7465325d-04 2.4498981d-03 29 -2.6380949d-06 -1.5688381d-05 2.6225045d-03 30 -4.1980423d-06 3.2265334d-06 7.7391434d-04 2P+ 3P+ 4P+ -6.2878855d+01 -8.3124599d+00 -5.1412993d-01 ------------ ------------ ------------ *** Large Component *** 1 1.0681900d-04 -4.3779893d-05 1.1821135d-05 2 8.9057578d-04 -3.6594381d-04 9.9386418d-05 3 4.9904724d-03 -2.0584646d-03 5.5616189d-04 4 2.1328484d-02 -8.8986191d-03 2.4220314d-03 5 7.1763968d-02 -3.0628969d-02 8.3107795d-03 6 1.8424586d-01 -8.1964812d-02 2.2524179d-02 7 3.3428891d-01 -1.5710231d-01 4.3115786d-02 8 3.6444790d-01 -1.7523575d-01 4.9139482d-02 9 1.7745880d-01 3.7634111d-02 -1.9265696d-02 10 2.5685511d-02 4.0466748d-01 -1.3563058d-01 11 1.3249616d-03 4.9062187d-01 -2.0088442d-01 12 2.1792713d-04 1.8522795d-01 -1.2798420d-02 13 8.1626343d-06 1.2381719d-02 4.0367070d-01 14 -8.8793916d-06 1.9365814d-04 5.2727556d-01 15 2.0297672d-06 4.5227054d-05 2.2187111d-01 *** Small Component *** 16 1.0969521d-04 -4.4872067d-05 1.2106827d-05 17 4.9228662d-04 -2.0188690d-04 5.4828718d-05 18 1.6286820d-03 -6.7047279d-04 1.8108110d-04 19 4.3664696d-03 -1.8184452d-03 4.9485645d-04 20 9.6084937d-03 -4.0939694d-03 1.1105627d-03 21 1.6640765d-02 -7.3921297d-03 2.0310366d-03 22 2.0803518d-02 -9.7647653d-03 2.6794477d-03 23 1.5877083d-02 -7.6275259d-03 2.1387797d-03 24 5.4451632d-03 1.1481905d-03 -5.8849962d-04 25 5.4814604d-04 8.6222598d-03 -2.8894147d-03 26 1.9586498d-05 7.2449424d-03 -2.9659757d-03 27 2.2182654d-06 1.8884521d-03 -1.3060510d-04 28 5.5449107d-08 8.1581736d-05 2.6594764d-03 29 -3.8042449d-08 8.1730963d-07 2.2161912d-03 30 5.5046085d-09 1.1687955d-07 5.7831731d-04 3D- -3.7773072d+00 ------------ *** Large Component *** 1 5.4465720d-04 2 4.8830299d-03 3 2.5603348d-02 4 8.8515713d-02 5 2.1165011d-01 6 3.3578982d-01 7 3.5717498d-01 8 2.1668871d-01 9 4.8163840d-02 *** Small Component *** 10 1.2750388d-04 11 6.7743529d-04 12 2.2336521d-03 13 5.0896694d-03 14 8.2624054d-03 15 9.0197371d-03 16 6.5872852d-03 17 2.7095220d-03 18 3.8581036d-04 3D+ -3.7264553d+00 ------------ *** Large Component *** 1 5.9686926d-04 2 5.4144883d-03 3 2.7677651d-02 4 9.3283893d-02 5 2.1701628d-01 6 3.3686712d-01 7 3.5249579d-01 8 2.0964970d-01 9 4.5546838d-02 *** Small Component *** 10 1.4554740d-04 11 7.3504862d-04 12 2.3485212d-03 13 5.2221172d-03 14 8.2745738d-03 15 8.8569205d-03 16 6.3777613d-03 17 2.5769364d-03 18 3.5981583d-04 * Radial Moments Sym Orb S+ 1 2.81589d+03 3.67689d+01 4.14703d-02 2.31677d-03 1.63080d-04 1.38826d-05 2 2.96379d+02 8.25631d+00 1.82700d-01 3.94281d-02 9.70734d-