*********************************************************************************************** Y [Kr]5s(2)4d(1) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 39.0 Atomic Mass = 89.0 Nuclear Radius = 1.049656E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 5 3 3 1 1 Open Shells 0 0 0 1 1 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 = -3.38376171492261E+03 Mass Energy = -3.38369035834641E+03 Kinetic Energy = 6.87584460130560E+03 Potential Energy = -6.87591595788180E+03 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 1.0000000E+00 53 9.7307533E-02 1.0000000E+00 1.0000000E+00 54 6.7335124E-02 1.0000000E+00 1.0000000E+00 55 4.6594737E-02 1.0000000E+00 1.0000000E+00 56 3.2242749E-02 1.0000000E+00 1.0000000E+00 57 2.2311423E-02 1.0000000E+00 1.0000000E+00 58 1.5439117E-02 1.0000000E+00 1.0000000E+00 59 1.0683601E-02 1.0000000E+00 1.0000000E+00 60 7.3928665E-03 1.0000000E+00 1.0000000E+00 61 5.1157353E-03 1.0000000E+00 1.0000000E+00 62 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -6.3006803E+02 -8.8905689E+01 -1.5317556E+01 -2.2393178E+00 -2.0134951E-01 ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -1.8450843E-06 6.0615340E-07 2.5057503E-07 -9.2241358E-08 -2.4788156E-08 2 6.7160513E-06 -2.2059604E-06 -9.1189061E-07 3.3568213E-07 9.0206566E-08 3 -7.8770655E-06 2.5865143E-06 1.0691670E-06 -3.9357327E-07 -1.0575461E-07 4 1.4292777E-05 -4.6937950E-06 -1.9402766E-06 7.1424002E-07 1.9191306E-07 5 -1.1155044E-05 3.6608604E-06 1.5131861E-06 -5.5700579E-07 -1.4963159E-07 6 2.0237762E-05 -6.6465558E-06 -2.7475593E-06 1.0113995E-06 2.7171003E-07 7 -1.0590038E-05 3.4714680E-06 1.4347633E-06 -5.2810100E-07 -1.4178271E-07 8 2.6226245E-05 -8.6171803E-06 -3.5624617E-06 1.3113599E-06 3.5222045E-07 9 -5.7701644E-06 1.8800513E-06 7.7657708E-07 -2.8573577E-07 -7.6523975E-08 10 3.5100963E-05 -1.1544766E-05 -4.7734887E-06 1.7571369E-06 4.7186834E-07 11 5.4586095E-06 -1.8300229E-06 -7.5809801E-07 2.7938015E-07 7.5530394E-08 12 5.1555266E-05 -1.6985555E-05 -7.0247758E-06 2.5858550E-06 6.9436481E-07 13 2.8866443E-05 -9.5786998E-06 -3.9642563E-06 1.4600501E-06 3.9308984E-07 14 8.5041746E-05 -2.8084962E-05 -1.1618819E-05 4.2770271E-06 1.1485583E-06 15 7.8078162E-05 -2.5908642E-05 -1.0723435E-05 3.9492880E-06 1.0623956E-06 16 1.5670282E-04 -5.1899810E-05 -2.1478862E-05 7.9069063E-06 2.1237719E-06 17 1.8520457E-04 -6.1554271E-05 -2.5483396E-05 9.3853982E-06 2.5236319E-06 18 3.1638033E-04 -1.0511678E-04 -4.3520174E-05 1.6021703E-05 4.3043542E-06 19 4.2766757E-04 -1.4247974E-04 -5.9006426E-05 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S+ 1 3.37534E+03 4.01259E+01 3.80744E-02 1.95446E-03 1.26455E-04 9.88709E-06 2 3.62924E+02 9.08676E+00 1.66685E-01 3.28251E-02 7.37098E-03 1.86859E-03 3 6.34542E+01 3.06212E+00 4.71420E-01 2.54776E-01 1.52830E-01 1.01013E-01 4 8.97805E+00 1.03670E+00 1.28641E+00 1.87375E+00 3.01994E+00 5.35706E+00 5 7.00833E-01 2.98322E-01 4.21087E+00 2.02883E+01 1.10144E+02 6.69499E+02 P- 1 1.17039E+02 9.02410E+00 1.43008E-01 2.51049E-02 5.24183E-03 1.27343E-03 2 2.01379E+01 2.94724E+00 4.70313E-01 2.57778E-01 1.58899E-01 1.09237E-01 3 2.58033E+00 9.15738E-01 1.44212E+00 2.38495E+00 4.43028E+00 9.20862E+00 P+ 1 1.02253E+02 8.65851E+00 1.47235E-01 2.64847E-02 5.65333E-03 1.40228E-03 2 1.77093E+01 2.86260E+00 4.80139E-01 2.68465E-01 1.68780E-01 1.18319E-01 3 2.28692E+00 8.93807E-01 1.47218E+00 2.48596E+00 4.71745E+00 1.00232E+01 D- 1 8.93193E+00 2.63781E+00 4.70505E-01 2.67869E-01 1.80855E-01 1.42457E-01 2 5.46758E-01 5.33570E-01 2.50132E+00 7.70364E+00 2.86350E+01 1.26420E+02 D+ 1 8.75583E+00 2.61539E+00 4.74000E-01 2.71719E-01 1.84665E-01 1.46392E-01 2 5.34717E-01 5.28855E-01 2.52128E+00 7.82380E+00 2.92888E+01 1.30172E+02 *********************************************************************************************** *********************************************************************************************** Zr [Kr]5s(2)4d(2) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 40.0 Atomic Mass = 90.0 Nuclear Radius = 1.053053E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 5 3 3 1 1 Open Shells 0 0 0 1 1 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 = -3.59708320726197E+03 Mass Energy = -3.59700178616603E+03 Kinetic Energy = 7.31529961466635E+03 Potential Energy = -7.31538103576229E+03 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 1.0000000E+00 53 9.7307533E-02 1.0000000E+00 1.0000000E+00 54 6.7335124E-02 1.0000000E+00 1.0000000E+00 55 4.6594737E-02 1.0000000E+00 1.0000000E+00 56 3.2242749E-02 1.0000000E+00 1.0000000E+00 57 2.2311423E-02 1.0000000E+00 1.0000000E+00 58 1.5439117E-02 1.0000000E+00 1.0000000E+00 59 1.0683601E-02 1.0000000E+00 1.0000000E+00 60 7.3928665E-03 1.0000000E+00 1.0000000E+00 61 5.1157353E-03 1.0000000E+00 1.0000000E+00 62 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -6.6553084E+02 -9.4849230E+01 -1.6700149E+01 -2.5127970E+00 -2.1531388E-01 ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -2.0062956E-06 6.6184677E-07 2.7574237E-07 -1.0429434E-07 -2.8256093E-08 2 7.2224050E-06 -2.3820864E-06 -9.9241158E-07 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3.1651867E-03 7.5469907E-04 15 8.4311032E-03 2.0148917E-03 16 2.0706238E-02 4.9630378E-03 17 4.6327044E-02 1.1166143E-02 18 9.3371684E-02 2.2692616E-02 19 1.6013774E-01 3.8958757E-02 20 2.2389296E-01 5.3373612E-02 21 2.5731403E-01 5.9010458E-02 22 2.3064685E-01 4.6421649E-02 23 1.4438467E-01 -3.1634713E-03 24 5.8560529E-02 -8.4562873E-02 25 1.3903358E-02 -1.6657095E-01 26 1.9563192E-03 -2.2545559E-01 27 2.6153807E-04 -2.4558027E-01 28 9.4905582E-05 -2.2114706E-01 29 2.3773128E-05 -1.6387438E-01 30 3.3574936E-05 -9.4557200E-02 31 -7.2135935E-07 -3.5972626E-02 32 7.8393146E-06 -6.6903883E-03 33 -3.9881783E-06 -3.6180369E-04 34 2.2787009E-06 -5.9996317E-06 35 -9.7730606E-07 1.0233274E-06 36 2.3740394E-07 -1.6377628E-07 *** Small-Component *** 37 1.9773147E-08 4.6945923E-09 38 -2.4675672E-09 -5.8878519E-10 39 6.3993882E-08 1.5197865E-08 40 7.7524702E-08 1.8391688E-08 41 2.5819714E-07 6.1312915E-08 42 5.4873893E-07 1.3024315E-07 43 1.3746953E-06 3.2641422E-07 44 3.2040339E-06 7.6069103E-07 45 7.6650746E-06 1.8203200E-06 46 1.7938967E-05 4.2608182E-06 47 4.1824686E-05 9.9384897E-06 48 9.5651637E-05 2.2742051E-05 49 2.1527456E-04 5.1238277E-05 50 4.7120299E-04 1.1232830E-04 51 9.8198576E-04 2.3463076E-04 52 1.8838044E-03 4.5144257E-04 53 3.2885657E-03 7.9250006E-04 54 5.1679224E-03 1.2557902E-03 55 6.9062497E-03 1.6799460E-03 56 7.5200676E-03 1.7924985E-03 57 6.7294464E-03 1.5431227E-03 58 4.6962902E-03 9.4516104E-04 59 2.2886464E-03 -5.0006776E-05 60 7.2258186E-04 -1.0431377E-03 61 1.3354027E-04 -1.5995624E-03 62 1.4626509E-05 -1.6853261E-03 63 1.5217330E-06 -1.4289947E-03 64 4.3007489E-07 -1.0016809E-03 65 8.3676703E-08 -5.7778818E-04 66 9.2249447E-08 -2.5951432E-04 67 -1.6132796E-09 -7.6850611E-05 68 1.3085556E-08 -1.1125931E-05 69 -5.1938199E-09 -4.6832705E-07 70 2.3137131E-09 -6.0557036E-09 71 -7.7438836E-10 8.0757994E-10 72 1.4698730E-10 -1.0147324E-10 RADIAL MOMENTS Sym Orb

S+ 1 3.57700E+03 4.12599E+01 3.70539E-02 1.85165E-03 1.16643E-04 8.87986E-06 2 3.87253E+02 9.36829E+00 1.61904E-01 3.09717E-02 6.75492E-03 1.66286E-03 3 6.86999E+01 3.17713E+00 4.55262E-01 2.37517E-01 1.37429E-01 8.75362E-02 4 1.02322E+01 1.09841E+00 1.21958E+00 1.68316E+00 2.56700E+00 4.30339E+00 5 8.09728E-01 3.16823E-01 3.97907E+00 1.81511E+01 9.34774E+01 5.40039E+02 P- 1 1.24838E+02 9.30659E+00 1.38733E-01 2.36272E-02 4.78546E-03 1.12749E-03 2 2.18354E+01 3.06411E+00 4.52834E-01 2.38825E-01 1.41493E-01 9.33717E-02 3 2.97202E+00 9.78192E-01 1.35551E+00 2.10513E+00 3.66574E+00 7.13086E+00 P+ 1 1.08234E+02 8.90911E+00 1.43059E-01 2.49973E-02 5.18189E-03 1.24790E-03 2 1.90647E+01 2.97179E+00 4.62703E-01 2.49149E-01 1.50664E-01 1.01461E-01 3 2.61571E+00 9.53749E-01 1.38474E+00 2.19737E+00 3.91161E+00 7.78369E+00 D- 1 9.71361E+00 2.75486E+00 4.49097E-01 2.43277E-01 1.55810E-01 1.16100E-01 2 7.19005E-01 6.12355E-01 2.17513E+00 5.78131E+00 1.84433E+01 6.97588E+01 D+ 1 9.51316E+00 2.73046E+00 4.52544E-01 2.46878E-01 1.59182E-01 1.19387E-01 2 7.01772E-01 6.06377E-01 2.19497E+00 5.88678E+00 1.89474E+01 7.22906E+01 *********************************************************************************************** *********************************************************************************************** Nb [Kr]5s(1)4d(4) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 41.0 Atomic Mass = 93.0 Nuclear Radius = 1.063098E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 1 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.00476190 1.0 0.0 0.0 4.0 0.0 0.0 0.0 2 0.11428571 1.0 0.0 0.0 3.0 1.0 0.0 0.0 3 0.42857143 1.0 0.0 0.0 2.0 2.0 0.0 0.0 4 0.38095238 1.0 0.0 0.0 1.0 3.0 0.0 0.0 5 0.07142857 1.0 0.0 0.0 0.0 4.0 0.0 0.0 ENERGIES Total Energy = -3.81814845790325E+03 Mass Energy = -3.81805464003220E+03 Kinetic Energy = 7.77135880247877E+03 Potential Energy = -7.77145262034982E+03 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 1.0000000E+00 53 9.7307533E-02 1.0000000E+00 1.0000000E+00 54 6.7335124E-02 1.0000000E+00 1.0000000E+00 55 4.6594737E-02 1.0000000E+00 1.0000000E+00 56 3.2242749E-02 1.0000000E+00 1.0000000E+00 57 2.2311423E-02 1.0000000E+00 1.0000000E+00 58 1.5439117E-02 1.0000000E+00 1.0000000E+00 59 1.0683601E-02 1.0000000E+00 1.0000000E+00 60 7.3928665E-03 1.0000000E+00 1.0000000E+00 61 5.1157353E-03 1.0000000E+00 1.0000000E+00 62 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ -7.0192407E+02 -1.0087575E+02 -1.8006069E+01 -2.6734905E+00 -2.0553570E-01 ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -2.1022454E-06 6.9632226E-07 2.9220420E-07 1.1228433E-07 -2.7916036E-08 2 7.2913518E-06 -2.4145508E-06 -1.0132111E-06 -3.8934086E-07 9.6797611E-08 3 -7.6104962E-06 2.5190873E-06 1.0570214E-06 4.0616990E-07 -1.0098192E-07 4 1.4147998E-05 -4.6839170E-06 -1.9654500E-06 -7.5524428E-07 1.8776893E-07 5 -9.2444990E-06 3.0569184E-06 1.2825609E-06 4.9281686E-07 -1.2252456E-07 6 1.9367694E-05 -6.4124033E-06 -2.6908134E-06 -1.0339634E-06 2.5706383E-07 7 -7.0678064E-06 2.3309955E-06 9.7771688E-07 3.7563700E-07 -9.3389672E-08 8 2.5552967E-05 -8.4654355E-06 -3.5526716E-06 -1.3651371E-06 3.3939876E-07 9 -6.1115677E-07 1.8198902E-07 7.5443221E-08 2.8847443E-08 -7.1685963E-09 10 3.5807361E-05 -1.1877658E-05 -4.9856382E-06 -1.9157929E-06 4.7630419E-07 11 1.3010092E-05 -4.3572768E-06 -1.8307112E-06 -7.0379659E-07 1.7498319E-07 12 5.5352097E-05 -1.8397057E-05 -7.7243904E-06 -2.9682904E-06 7.3798334E-07 13 4.0805571E-05 -1.3640024E-05 -5.7298928E-06 -2.2025527E-06 5.4760987E-07 14 9.5070482E-05 -3.1680207E-05 -1.3306508E-05 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6.6326624E-04 55 4.7176027E-03 1.1678710E-03 56 7.1072973E-03 1.7712102E-03 57 8.5251549E-03 2.0999407E-03 58 8.0699247E-03 1.9109063E-03 59 5.7882747E-03 1.2290295E-03 60 2.7271945E-03 -4.3564482E-05 61 7.5481289E-04 -1.3296616E-03 62 1.1040297E-04 -1.9212748E-03 63 9.5026936E-06 -1.8445315E-03 64 1.2066843E-06 -1.4194495E-03 65 3.8806077E-07 -9.2159361E-04 66 1.5028476E-07 -4.9752501E-04 67 7.1365668E-08 -2.0340326E-04 68 8.9809400E-10 -4.9654840E-05 69 -2.4571886E-10 -4.8093133E-06 70 -6.9919913E-09 -7.5865639E-08 71 9.9659776E-10 -2.9659494E-09 72 -2.6852647E-09 1.1455017E-09 3D+ 4D+ -8.1831094E+00 -2.5230759E-01 ------------ ------------ *** Large-Component *** 1 1.1215448E-08 -2.7605765E-09 2 -4.3791220E-09 1.3333600E-09 3 4.9857190E-08 -1.2794279E-08 4 5.9504851E-08 -1.2601906E-08 5 2.6696690E-07 -6.7765558E-08 6 6.7631312E-07 -1.5658555E-07 7 2.0932850E-06 -5.1600481E-07 8 6.0749547E-06 -1.4437636E-06 9 1.8105038E-05 -4.4004056E-06 10 5.3370994E-05 -1.2806102E-05 11 1.5678886E-04 -3.7932189E-05 12 4.5460285E-04 -1.0954546E-04 13 1.2985852E-03 -3.1417215E-04 14 3.6140756E-03 -8.7436582E-04 15 9.5587086E-03 -2.3209633E-03 16 2.3265966E-02 -5.6636893E-03 17 5.1579678E-02 -1.2644205E-02 18 1.0246177E-01 -2.5321250E-02 19 1.7149932E-01 -4.2357882E-02 20 2.3374739E-01 -5.6312497E-02 21 2.6061907E-01 -6.0194027E-02 22 2.2040131E-01 -4.0955430E-02 23 1.2588268E-01 2.0023361E-02 24 4.5157453E-02 1.0695021E-01 25 9.2297536E-03 1.8269031E-01 26 1.3245966E-03 2.2545079E-01 27 2.2417632E-04 2.3082494E-01 28 1.4854032E-04 2.0431868E-01 29 4.3473554E-05 1.5594914E-01 30 6.4064647E-05 9.7098426E-02 31 2.9310263E-06 4.2571168E-02 32 1.5347484E-05 1.0090349E-02 33 -6.6776023E-06 8.2364894E-04 34 3.9320982E-06 1.6788658E-05 35 -1.6820642E-06 -2.2297220E-06 36 4.0824579E-07 5.1682391E-07 *** Small-Component *** 37 2.2655142E-08 -5.6585610E-09 38 -2.1306512E-09 1.2845689E-09 39 7.2285594E-08 -1.9139950E-08 40 9.2347273E-08 -1.9204824E-08 41 2.9357007E-07 -7.5469216E-08 42 6.3967259E-07 -1.4716360E-07 43 1.5764166E-06 -3.8962639E-07 44 3.7064824E-06 -8.7947303E-07 45 8.8128384E-06 -2.1425880E-06 46 2.0669155E-05 -4.9568460E-06 47 4.8039872E-05 -1.1620438E-05 48 1.0981708E-04 -2.6454403E-05 49 2.4653761E-04 -5.9631729E-05 50 5.3794542E-04 -1.3011459E-04 51 1.1132279E-03 -2.7024477E-04 52 2.1166039E-03 -5.1514334E-04 53 3.6614710E-03 -8.9739644E-04 54 5.6712428E-03 -1.4012831E-03 55 7.3964175E-03 -1.8265401E-03 56 7.8511840E-03 -1.8912060E-03 57 6.8160664E-03 -1.5741037E-03 58 4.4878245E-03 -8.3392581E-04 59 1.9954282E-03 3.1717918E-04 60 5.5721549E-04 1.3193229E-03 61 8.8651729E-05 1.7543679E-03 62 9.9038840E-06 1.6852956E-03 63 1.3040051E-06 1.3431363E-03 64 6.7322569E-07 9.2545648E-04 65 1.5298645E-07 5.4984487E-04 66 1.7603619E-07 2.6648850E-04 67 6.1148535E-09 9.0947419E-05 68 2.5621871E-08 1.6779938E-05 69 -8.7072497E-09 1.0661749E-06 70 3.9977416E-09 1.6924625E-08 71 -1.3351230E-09 -1.7522386E-09 72 2.5334063E-10 3.1637751E-10 RADIAL MOMENTS Sym Orb

S+ 1 3.78666E+03 4.24019E+01 3.60822E-02 1.75635E-03 1.07788E-04 7.99480E-06 2 4.12722E+02 9.65221E+00 1.57367E-01 2.92631E-02 6.20323E-03 1.48392E-03 3 7.42062E+01 3.29247E+00 4.40173E-01 2.21959E-01 1.24040E-01 7.62486E-02 4 1.13862E+01 1.15122E+00 1.16853E+00 1.54697E+00 2.26581E+00 3.65447E+00 5 7.64638E-01 3.10827E-01 4.05087E+00 1.88937E+01 9.99132E+01 5.94463E+02 P- 1 1.32996E+02 9.59150E+00 1.34682E-01 2.22690E-02 4.37853E-03 1.00128E-03 2 2.36209E+01 3.18149E+00 4.36585E-01 2.21878E-01 1.26543E-01 8.03016E-02 3 3.32844E+00 1.03076E+00 1.29167E+00 1.91386E+00 3.18294E+00 5.92137E+00 P+ 1 1.14398E+02 9.16018E+00 1.39107E-01 2.36300E-02 4.76088E-03 1.11401E-03 2 2.04708E+01 3.08099E+00 4.46509E-01 2.31881E-01 1.35095E-01 8.75553E-02 3 2.90575E+00 1.00342E+00 1.32115E+00 2.00274E+00 3.40954E+00 6.49740E+00 D- 1 1.05258E+01 2.87143E+00 4.29676E-01 2.22085E-01 1.35375E-01 9.58041E-02 2 7.93583E-01 6.40013E-01 2.11572E+00 5.57371E+00 1.79702E+01 6.98912E+01 D+ 1 1.02983E+01 2.84491E+00 4.33093E-01 2.25483E-01 1.38397E-01 9.85985E-02 2 7.70157E-01 6.31920E-01 2.14243E+00 5.71924E+00 1.86946E+01 7.37262E+01 *********************************************************************************************** *********************************************************************************************** Mo [Kr]5s(1)4d(5) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 42.0 Atomic Mass = 98.0 Nuclear Radius = 1.079370E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 1 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.02380952 1.0 0.0 0.0 4.0 1.0 0.0 0.0 2 0.23809524 1.0 0.0 0.0 3.0 2.0 0.0 0.0 3 0.47619048 1.0 0.0 0.0 2.0 3.0 0.0 0.0 4 0.23809524 1.0 0.0 0.0 1.0 4.0 0.0 0.0 5 0.02380952 1.0 0.0 0.0 0.0 5.0 0.0 0.0 ENERGIES Total Energy = -4.04714136550475E+03 Mass Energy = -4.04703230541815E+03 Kinetic Energy = 8.24453932110509E+03 Potential Energy = -8.24464838119169E+03 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 1.0000000E+00 53 9.7307533E-02 1.0000000E+00 1.0000000E+00 54 6.7335124E-02 1.0000000E+00 1.0000000E+00 55 4.6594737E-02 1.0000000E+00 1.0000000E+00 56 3.2242749E-02 1.0000000E+00 1.0000000E+00 57 2.2311423E-02 1.0000000E+00 1.0000000E+00 58 1.5439117E-02 1.0000000E+00 1.0000000E+00 59 1.0683601E-02 1.0000000E+00 1.0000000E+00 60 7.3928665E-03 1.0000000E+00 1.0000000E+00 61 5.1157353E-03 1.0000000E+00 1.0000000E+00 62 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 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2.5210054E-01 -5.3777758E-02 24 1.4192176E-01 2.2141903E-02 25 4.5638158E-02 1.3497674E-01 26 7.5251588E-03 2.2408240E-01 27 9.8251174E-04 2.5960405E-01 28 1.8944337E-04 2.4287702E-01 29 1.6653725E-04 1.9057798E-01 30 4.2270581E-05 1.2142156E-01 31 5.6152063E-05 5.5472130E-02 32 -7.8915041E-06 1.3702277E-02 33 1.1109288E-05 1.1500472E-03 34 -5.9541241E-06 4.7634743E-06 35 2.6665815E-06 4.3299095E-06 36 -6.9065827E-07 -1.2829374E-06 *** Small-Component *** 37 5.7902963E-09 -1.4917883E-09 38 1.9809500E-09 -5.9434066E-10 39 1.1998516E-08 -2.9703995E-09 40 2.8179679E-08 -7.6499809E-09 41 4.6397881E-08 -1.1681641E-08 42 1.4161506E-07 -3.7668177E-08 43 2.6670322E-07 -6.8765224E-08 44 7.2220338E-07 -1.9011354E-07 45 1.5832881E-06 -4.1199220E-07 46 4.0208800E-06 -1.0538605E-06 47 9.4814016E-06 -2.4754807E-06 48 2.3486094E-05 -6.1481711E-06 49 5.6364021E-05 -1.4741871E-05 50 1.3594716E-04 -3.5613304E-05 51 3.1946492E-04 -8.3762945E-05 52 7.3125805E-04 -1.9220658E-04 53 1.5611757E-03 -4.1151940E-04 54 3.0160718E-03 -7.9886490E-04 55 5.2069300E-03 -1.3914516E-03 56 7.6792764E-03 -2.0656901E-03 57 8.9592161E-03 -2.3703276E-03 58 8.2359063E-03 -2.0891389E-03 59 5.5864132E-03 -1.1919928E-03 60 2.3964567E-03 3.7418582E-04 61 5.8648653E-04 1.7386920E-03 62 7.3079828E-05 2.2000271E-03 63 6.9357575E-06 1.9425338E-03 64 8.6849463E-07 1.3850644E-03 65 6.1707564E-07 8.2828399E-04 66 8.4793611E-08 4.0217971E-04 67 1.1532467E-07 1.4002756E-04 68 -3.0751832E-08 2.6357106E-05 69 1.1243948E-08 1.6849097E-06 70 -1.2679152E-08 3.5532844E-09 71 2.8937355E-09 3.8933666E-09 72 -3.1215330E-09 -1.5970975E-09 3D+ 4D+ -9.1330276E+00 -2.9409085E-01 ------------ ------------ *** Large-Component *** 1 1.2935898E-08 -3.4788619E-09 2 -4.6308222E-09 1.7848335E-09 3 5.6401583E-08 -1.6271008E-08 4 7.1765154E-08 -1.4986750E-08 5 3.0204656E-07 -8.5570971E-08 6 7.9091740E-07 -1.9187525E-07 7 2.3888985E-06 -6.4411950E-07 8 7.0215752E-06 -1.7798044E-06 9 2.0723704E-05 -5.4553232E-06 10 6.1307229E-05 -1.5789170E-05 11 1.7927220E-04 -4.6807556E-05 12 5.1980237E-04 -1.3475353E-04 13 1.4800797E-03 -3.8604435E-04 14 4.1060873E-03 -1.0698733E-03 15 1.0779278E-02 -2.8217229E-03 16 2.6011302E-02 -6.8256944E-03 17 5.7132692E-02 -1.5117164E-02 18 1.1176481E-01 -2.9804858E-02 19 1.8254026E-01 -4.8545234E-02 20 2.4279401E-01 -6.2708184E-02 21 2.6185631E-01 -6.4398612E-02 22 2.0775786E-01 -3.5238217E-02 23 1.0813063E-01 4.1196762E-02 24 3.4423766E-02 1.3618498E-01 25 6.1237168E-03 2.0805111E-01 26 9.4620662E-04 2.3790676E-01 27 1.9871313E-04 2.2730925E-01 28 1.7011466E-04 1.8709596E-01 29 5.0155727E-05 1.3079660E-01 30 6.7544118E-05 7.1820679E-02 31 -1.6183998E-06 2.5986581E-02 32 1.4837369E-05 4.5413443E-03 33 -7.6084528E-06 2.3695196E-04 34 4.3164016E-06 -1.9044065E-06 35 -1.8478871E-06 1.8669934E-06 36 4.4856836E-07 -5.1999547E-07 *** Small-Component *** 37 2.5682000E-08 -7.0832737E-09 38 -1.0454012E-09 1.8865054E-09 39 7.9931019E-08 -2.4351039E-08 40 1.1165465E-07 -2.2594748E-08 41 3.2856424E-07 -9.5177904E-08 42 7.4724903E-07 -1.7932063E-07 43 1.7916493E-06 -4.8541319E-07 44 4.2773552E-06 -1.0813741E-06 45 1.0069513E-05 -2.6525834E-06 46 2.3719288E-05 -6.1040966E-06 47 5.4885669E-05 -1.4328900E-05 48 1.2550937E-04 -3.2524781E-05 49 2.8091256E-04 -7.3251116E-05 50 6.1108958E-04 -1.5917905E-04 51 1.2552775E-03 -3.2851799E-04 52 2.3662828E-03 -6.2079838E-04 53 4.0557316E-03 -1.0729059E-03 54 6.1863950E-03 -1.6494382E-03 55 7.8727694E-03 -2.0933674E-03 56 8.1551958E-03 -2.1060112E-03 57 6.8486415E-03 -1.6841025E-03 58 4.2305253E-03 -7.1759868E-04 59 1.7140810E-03 6.5270616E-04 60 4.2477991E-04 1.6799789E-03 61 5.8818460E-05 1.9979173E-03 62 7.0751569E-06 1.7784122E-03 63 1.1555837E-06 1.3226817E-03 64 7.7110218E-07 8.4744779E-04 65 1.7643469E-07 4.6116280E-04 66 1.8566526E-07 1.9711346E-04 67 -3.6602453E-09 5.5516819E-05 68 2.4810999E-08 7.5521187E-06 69 -9.9352093E-09 3.0672500E-07 70 4.3976059E-09 -1.9176684E-09 71 -1.4707400E-09 1.4638565E-09 72 2.7926366E-10 -3.1741019E-10 RADIAL MOMENTS Sym Orb

S+ 1 4.00458E+03 4.35520E+01 3.51559E-02 1.66788E-03 9.97801E-05 7.21488E-06 2 4.39391E+02 9.93873E+00 1.53054E-01 2.76838E-02 5.70750E-03 1.32764E-03 3 8.00282E+01 3.40908E+00 4.25962E-01 2.07801E-01 1.12276E-01 6.66798E-02 4 1.27268E+01 1.20931E+00 1.11659E+00 1.41227E+00 1.97484E+00 3.03867E+00 5 8.30370E-01 3.22266E-01 3.91492E+00 1.76912E+01 9.08714E+01 5.26338E+02 P- 1 1.41525E+02 9.87883E+00 1.30838E-01 2.10176E-02 4.01453E-03 8.91682E-04 2 2.55011E+01 3.29965E+00 4.21419E-01 2.06643E-01 1.13611E-01 6.94345E-02 3 3.74405E+00 1.08881E+00 1.22694E+00 1.72629E+00 2.72361E+00 4.80227E+00 P+ 1 1.20744E+02 9.41165E+00 1.35362E-01 2.23699E-02 4.38366E-03 9.97403E-04 2 2.19303E+01 3.19041E+00 4.31412E-01 2.16360E-01 1.21620E-01 7.59766E-02 3 3.24319E+00 1.05851E+00 1.25615E+00 1.80997E+00 2.92618E+00 5.29076E+00 D- 1 1.13660E+01 2.98719E+00 4.12044E-01 2.03756E-01 1.18570E-01 7.99542E-02 2 9.59837E-01 7.05069E-01 1.91729E+00 4.55309E+00 1.31800E+01 4.59686E+01 D+ 1 1.11088E+01 2.95840E+00 4.15444E-01 2.06983E-01 1.21306E-01 8.23614E-02 2 9.29728E-01 6.95555E-01 1.94343E+00 4.68298E+00 1.37679E+01 4.87944E+01 *********************************************************************************************** *********************************************************************************************** Tc [Kr]5s(2)4d(5) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 43.0 Atomic Mass = 98.0 Nuclear Radius = 1.079370E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 5 3 3 1 1 Open Shells 0 0 0 1 1 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 = -4.28411314253800E+03 Mass Energy = -4.28399017969101E+03 Kinetic Energy = 8.73505546345805E+03 Potential Energy = -8.73517842630504E+03 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 1.0000000E+00 53 9.7307533E-02 1.0000000E+00 1.0000000E+00 54 6.7335124E-02 1.0000000E+00 1.0000000E+00 55 4.6594737E-02 1.0000000E+00 1.0000000E+00 56 3.2242749E-02 1.0000000E+00 1.0000000E+00 57 2.2311423E-02 1.0000000E+00 1.0000000E+00 58 1.5439117E-02 1.0000000E+00 1.0000000E+00 59 1.0683601E-02 1.0000000E+00 1.0000000E+00 60 7.3928665E-03 1.0000000E+00 1.0000000E+00 61 5.1157353E-03 1.0000000E+00 1.0000000E+00 62 3.5400000E-03 1.0000000E+00 1.0000000E+00 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 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-2.6151161E-02 20 1.6530960E-01 -4.9626249E-02 21 2.4592805E-01 -7.2220840E-02 22 2.8730805E-01 -8.0611515E-02 23 2.4040198E-01 -5.0822177E-02 24 1.2313092E-01 4.8012151E-02 25 3.5158034E-02 1.7491604E-01 26 4.9302402E-03 2.6164806E-01 27 7.8109433E-04 2.7888605E-01 28 1.2701353E-04 2.3153567E-01 29 1.8474716E-04 1.5021037E-01 30 -1.8882712E-06 7.0815839E-02 31 5.3034209E-05 1.9748609E-02 32 -2.5365525E-05 2.1521819E-03 33 1.7484342E-05 7.2275473E-05 34 -9.9639362E-06 -1.2795988E-05 35 4.4557712E-06 6.1751374E-06 36 -1.1526426E-06 -1.6602921E-06 *** Small-Component *** 37 7.1793549E-09 -1.7928738E-09 38 8.0571889E-10 -1.3057929E-09 39 1.7170436E-08 -2.6947935E-09 40 2.7199662E-08 -1.1906097E-08 41 6.2307651E-08 -1.1940537E-08 42 1.5122971E-07 -5.3202898E-08 43 3.2581667E-07 -8.1714003E-08 44 8.0670785E-07 -2.5365460E-07 45 1.8566460E-06 -5.1444843E-07 46 4.5667915E-06 -1.3674301E-06 47 1.0937401E-05 -3.1348882E-06 48 2.6773031E-05 -7.8764306E-06 49 6.4492432E-05 -1.8704854E-05 50 1.5470452E-04 -4.5299374E-05 51 3.6329444E-04 -1.0599712E-04 52 8.2664077E-04 -2.4251519E-04 53 1.7512856E-03 -5.1448498E-04 54 3.3494652E-03 -9.9062459E-04 55 5.7184273E-03 -1.7062075E-03 56 8.2478059E-03 -2.4762284E-03 57 9.3690062E-03 -2.7517456E-03 58 8.3500733E-03 -2.3431918E-03 59 5.3268906E-03 -1.1265234E-03 60 2.0787175E-03 8.1135404E-04 61 4.5141168E-04 2.2531716E-03 62 4.7575913E-05 2.5688446E-03 63 5.4198194E-06 2.0868118E-03 64 5.0672748E-07 1.3203814E-03 65 6.9434369E-07 6.5283265E-04 66 -6.3156241E-08 2.3455294E-04 67 1.0712471E-07 4.9846067E-05 68 -6.4915393E-08 4.1354810E-06 69 2.0593403E-08 1.0456418E-07 70 -1.7366874E-08 -1.6267898E-08 71 4.4636243E-09 5.4962493E-09 72 -3.4916314E-09 -1.9216083E-09 3D+ 4D+ -1.0254384E+01 -4.4927297E-01 ------------ ------------ *** Large-Component *** 1 1.4835435E-08 -4.4672591E-09 2 -4.7476783E-09 2.1824755E-09 3 6.3253213E-08 -2.0588186E-08 4 8.6542253E-08 -2.0046622E-08 5 3.3902878E-07 -1.0816904E-07 6 9.2263402E-07 -2.4885000E-07 7 2.7103034E-06 -8.1872765E-07 8 8.0859206E-06 -2.2844078E-06 9 2.3603326E-05 -6.9460165E-06 10 7.0129535E-05 -2.0154124E-05 11 2.0402613E-04 -5.9512273E-05 12 5.9176924E-04 -1.7128504E-04 13 1.6791746E-03 -4.8927808E-04 14 4.6432452E-03 -1.3514877E-03 15 1.2096083E-02 -3.5386778E-03 16 2.8945949E-02 -8.4920384E-03 17 6.2979172E-02 -1.8649340E-02 18 1.2122499E-01 -3.6171441E-02 19 1.9321796E-01 -5.7326339E-02 20 2.5098491E-01 -7.2049270E-02 21 2.6084469E-01 -7.0333101E-02 22 1.9330510E-01 -2.6900164E-02 23 9.1803109E-02 6.8798661E-02 24 2.5967337E-02 1.7352850E-01 25 4.0536905E-03 2.4253160E-01 26 6.9134858E-04 2.5696016E-01 27 1.8289980E-04 2.2066320E-01 28 1.5316224E-04 1.5409923E-01 29 3.7651215E-05 8.3945447E-02 30 4.1607851E-05 3.1094218E-02 31 -9.1110423E-06 6.0514455E-03 32 9.6930880E-06 3.8731260E-04 33 -6.0140316E-06 1.5040941E-05 34 3.3475558E-06 -5.2981334E-06 35 -1.4311009E-06 2.2534918E-06 36 3.4723641E-07 -5.4934555E-07 *** Small-Component *** 37 2.8915940E-08 -8.9570413E-09 38 6.5723416E-10 2.0428400E-09 39 8.7306814E-08 -3.0285967E-08 40 1.3505548E-07 -3.0309526E-08 41 3.6432195E-07 -1.1926806E-07 42 8.7108322E-07 -2.3221160E-07 43 2.0238633E-06 -6.1470807E-07 44 4.9186291E-06 -1.3855847E-06 45 1.1447890E-05 -3.3715935E-06 46 2.7106861E-05 -7.7835150E-06 47 6.2415531E-05 -1.8203717E-05 48 1.4282264E-04 -4.1321944E-05 49 3.1860935E-04 -9.2810620E-05 50 6.9093482E-04 -2.0104360E-04 51 1.4085142E-03 -4.1194671E-04 52 2.6331806E-03 -7.7231123E-04 53 4.4708632E-03 -1.3235938E-03 54 6.7102883E-03 -2.0018102E-03 55 8.3334663E-03 -2.4720433E-03 56 8.4305020E-03 -2.4197450E-03 57 6.8224306E-03 -1.8393675E-03 58 3.9363670E-03 -5.4793630E-04 59 1.4552998E-03 1.0901050E-03 60 3.2043868E-04 2.1406654E-03 61 3.8935773E-05 2.3290448E-03 62 5.1697115E-06 1.9208497E-03 63 1.0635272E-06 1.2840156E-03 64 6.9431591E-07 6.9799274E-04 65 1.3234505E-07 2.9597634E-04 66 1.1448415E-07 8.5339079E-05 67 -1.9669047E-08 1.2928193E-05 68 1.6258836E-08 6.4406235E-07 69 -7.8743809E-09 1.9488838E-08 70 3.4235607E-09 -5.3492142E-09 71 -1.1448276E-09 1.7722659E-09 72 2.1780831E-10 -3.3663872E-10 RADIAL MOMENTS Sym Orb

S+ 1 4.23119E+03 4.47106E+01 3.42718E-02 1.58560E-03 9.25199E-05 6.52557E-06 2 4.67332E+02 1.02280E+01 1.48946E-01 2.62211E-02 5.26088E-03 1.19070E-03 3 8.61868E+01 3.52705E+00 4.12548E-01 1.94875E-01 1.01893E-01 5.85216E-02 4 1.43054E+01 1.27388E+00 1.06369E+00 1.27982E+00 1.69818E+00 2.47170E+00 5 1.08526E+00 3.59252E-01 3.53082E+00 1.43734E+01 6.64565E+01 3.46634E+02 P- 1 1.50440E+02 1.01687E+01 1.27184E-01 1.98621E-02 3.68800E-03 7.96176E-04 2 2.74806E+01 3.41867E+00 4.07217E-01 1.92884E-01 1.02356E-01 6.03246E-02 3 4.23680E+00 1.15384E+00 1.16100E+00 1.54281E+00 2.29192E+00 3.79225E+00 P+ 1 1.27274E+02 9.66354E+00 1.31808E-01 2.12061E-02 4.04471E-03 8.95489E-04 2 2.34447E+01 3.30011E+00 4.17289E-01 2.02344E-01 1.09881E-01 6.62525E-02 3 3.64321E+00 1.12061E+00 1.18932E+00 1.61939E+00 2.46638E+00 4.18697E+00 D- 1 1.22347E+01 3.10231E+00 3.95932E-01 1.87750E-01 1.04570E-01 6.73663E-02 2 1.22490E+00 8.01660E-01 1.66361E+00 3.35006E+00 8.02862E+00 2.27324E+01 D+ 1 1.19450E+01 3.07111E+00 3.99323E-01 1.90830E-01 1.07064E-01 6.94608E-02 2 1.18886E+00 7.91912E-01 1.68315E+00 3.43120E+00 8.32958E+00 2.39002E+01 *********************************************************************************************** *********************************************************************************************** Ru [Kr]5s(1)4d(7) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 44.0 Atomic Mass = 102.0 Nuclear Radius = 1.091993E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 1 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.16666667 1.0 0.0 0.0 4.0 3.0 0.0 0.0 2 0.50000000 1.0 0.0 0.0 3.0 4.0 0.0 0.0 3 0.30000000 1.0 0.0 0.0 2.0 5.0 0.0 0.0 4 0.03333333 1.0 0.0 0.0 1.0 6.0 0.0 0.0 ENERGIES Total Energy = -4.52926943875078E+03 Mass Energy = -4.52912799924695E+03 Kinetic Energy = 9.24323054345304E+03 Potential Energy = -9.24337198295687E+03 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 1.0000000E+00 32 2.2189487E+02 1.0000000E+00 1.0000000E+00 33 1.5354740E+02 1.0000000E+00 1.0000000E+00 34 1.0625213E+02 1.0000000E+00 1.0000000E+00 35 7.3524632E+01 1.0000000E+00 1.0000000E+00 36 5.0877769E+01 1.0000000E+00 1.0000000E+00 37 3.5206533E+01 1.0000000E+00 1.0000000E+00 38 2.4362310E+01 1.0000000E+00 1.0000000E+00 39 1.6858295E+01 1.0000000E+00 1.0000000E+00 40 1.1665648E+01 1.0000000E+00 1.0000000E+00 41 8.0724258E+00 1.0000000E+00 1.0000000E+00 42 5.5859785E+00 1.0000000E+00 1.0000000E+00 43 3.8654002E+00 1.0000000E+00 1.0000000E+00 44 2.6747898E+00 1.0000000E+00 1.0000000E+00 45 1.8509081E+00 1.0000000E+00 1.0000000E+00 46 1.2807963E+00 1.0000000E+00 1.0000000E+00 47 8.8628880E-01 1.0000000E+00 1.0000000E+00 48 6.1329646E-01 1.0000000E+00 1.0000000E+00 49 4.2439051E-01 1.0000000E+00 1.0000000E+00 50 2.9367086E-01 1.0000000E+00 1.0000000E+00 51 2.0321514E-01 1.0000000E+00 1.0000000E+00 52 1.4062135E-01 1.0000000E+00 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3.1906434E-10 2.6511510E-09 121 -1.4786818E-10 -1.3738042E-10 -1.3691939E-09 122 6.8668665E-11 4.5234259E-11 4.2884932E-10 123 -2.4120476E-11 -9.3261866E-12 -6.1771530E-11 124 5.0020633E-12 6.8266073E-13 -3.1413065E-12 3D- 4D- -1.1295567E+01 -3.8973257E-01 ------------ ------------ *** Large-Component *** 1 6.7291221E-08 -1.9449930E-08 2 -6.1744682E-08 1.7557852E-08 3 1.9331760E-07 -5.5165915E-08 4 -8.1278335E-09 2.8207251E-10 5 4.1629403E-07 -1.1679281E-07 6 4.0766466E-07 -1.2609616E-07 7 1.3046799E-06 -3.6459163E-07 8 2.3807635E-06 -7.1767806E-07 9 5.8713855E-06 -1.6573558E-06 10 1.3599749E-05 -4.0389060E-06 11 3.5243615E-05 -1.0080436E-05 12 9.4408402E-05 -2.7740877E-05 13 2.6731529E-04 -7.7216516E-05 14 7.7424835E-04 -2.2644692E-04 15 2.2717698E-03 -6.6077110E-04 16 6.5386935E-03 -1.9155241E-03 17 1.7711487E-02 -5.1917347E-03 18 4.3538438E-02 -1.2866189E-02 19 9.5813207E-02 -2.8563620E-02 20 1.7658495E-01 -5.2905958E-02 21 2.5601734E-01 -7.4699180E-02 22 2.8935519E-01 -8.0218815E-02 23 2.2683282E-01 -3.9915265E-02 24 1.0522425E-01 7.0355153E-02 25 2.6649075E-02 1.9252263E-01 26 3.3850808E-03 2.6109766E-01 27 7.2603912E-04 2.6295886E-01 28 1.4766301E-04 2.1703125E-01 29 2.2339954E-04 1.4780128E-01 30 1.4781881E-05 7.7594597E-02 31 6.6916025E-05 2.6093917E-02 32 -2.5699084E-05 3.9601290E-03 33 1.9158030E-05 1.4720466E-04 34 -1.0848152E-05 3.5774611E-07 35 4.8464223E-06 6.4366199E-07 36 -1.2522562E-06 -2.3565662E-07 *** Small-Component *** 37 8.9142530E-09 -2.0645918E-09 38 -1.0990501E-09 -1.5680695E-09 39 2.4254982E-08 -2.9833976E-09 40 2.3947278E-08 -1.3977246E-08 41 8.3572553E-08 -1.3343696E-08 42 1.5705936E-07 -6.1762153E-08 43 3.9926111E-07 -9.2764289E-08 44 8.9099910E-07 -2.9178368E-07 45 2.1762702E-06 -5.8583383E-07 46 5.1544599E-06 -1.5630240E-06 47 1.2584597E-05 -3.5659086E-06 48 3.0377746E-05 -8.9605182E-06 49 7.3541995E-05 -2.1213173E-05 50 1.7532281E-04 -5.1305987E-05 51 4.1157651E-04 -1.1968901E-04 52 9.3047851E-04 -2.7260621E-04 53 1.9564328E-03 -5.7347550E-04 54 3.7048570E-03 -1.0948534E-03 55 6.2513054E-03 -1.8636735E-03 56 8.8105408E-03 -2.6399777E-03 57 9.7534490E-03 -2.8462369E-03 58 8.4094826E-03 -2.3318215E-03 59 5.0258734E-03 -8.8480120E-04 60 1.7759165E-03 1.1889340E-03 61 3.4173316E-04 2.4799764E-03 62 3.2381330E-05 2.5634376E-03 63 4.9995975E-06 1.9676273E-03 64 6.1900607E-07 1.2376625E-03 65 8.6052774E-07 6.4236138E-04 66 -9.5484251E-09 2.5700671E-04 67 1.4185035E-07 6.5864262E-05 68 -6.6082807E-08 7.6138317E-06 69 2.3051789E-08 2.1442648E-07 70 -1.8555925E-08 -1.5486304E-09 71 4.8418483E-09 7.8129145E-10 72 -3.6244603E-09 -9.9021597E-10 3D+ 4D+ -1.1131919E+01 -3.7670821E-01 ------------ ------------ *** Large-Component *** 1 1.7021277E-08 -5.0428172E-09 2 -5.1309396E-09 2.1405865E-09 3 7.1610369E-08 -2.2487673E-08 4 1.0151694E-07 -2.5127467E-08 5 3.8321517E-07 -1.1856327E-07 6 1.0637297E-06 -2.9137099E-07 7 3.0771733E-06 -9.1408283E-07 8 9.2494130E-06 -2.6175461E-06 9 2.6822362E-05 -7.8176169E-06 10 7.9829892E-05 -2.2873667E-05 11 2.3142654E-04 -6.7040864E-05 12 6.7084632E-04 -1.9331263E-04 13 1.8978878E-03 -5.4983364E-04 14 5.2281278E-03 -1.5146218E-03 15 1.3517290E-02 -3.9345636E-03 16 3.2081285E-02 -9.3729647E-03 17 6.9127774E-02 -2.0394227E-02 18 1.3078718E-01 -3.8868782E-02 19 2.0352713E-01 -5.9939987E-02 20 2.5819842E-01 -7.3409978E-02 21 2.5772420E-01 -6.7297526E-02 22 1.7780379E-01 -1.3100807E-02 23 7.6696035E-02 8.9293657E-02 24 1.9308957E-02 1.8719020E-01 25 2.8644341E-03 2.4026223E-01 26 5.9377380E-04 2.4216093E-01 27 2.3344905E-04 2.0666953E-01 28 1.6620972E-04 1.5055185E-01 29 7.6333260E-05 8.9954471E-02 30 4.5225274E-05 3.9052339E-02 31 3.7462694E-06 9.8712035E-03 32 4.8170061E-06 9.5356475E-04 33 -2.4553633E-06 3.9793289E-05 34 1.3736342E-06 -1.0967750E-05 35 -5.8659214E-07 4.9011313E-06 36 1.4207944E-07 -1.2279784E-06 *** Small-Component *** 37 3.2676187E-08 -9.8883357E-09 38 1.8944329E-09 1.2846653E-09 39 9.6947485E-08 -3.2019776E-08 40 1.5844503E-07 -3.8417765E-08 41 4.0795608E-07 -1.2876841E-07 42 1.0024787E-06 -2.7228671E-07 43 2.2892583E-06 -6.8277227E-07 44 5.6169416E-06 -1.5860059E-06 45 1.2987285E-05 -3.7870952E-06 46 3.0825937E-05 -8.8259351E-06 47 7.0744897E-05 -2.0489538E-05 48 1.6183582E-04 -4.6614895E-05 49 3.6001023E-04 -1.0426501E-04 50 7.7786041E-04 -2.2527466E-04 51 1.5738886E-03 -4.5798741E-04 52 2.9183373E-03 -8.5239018E-04 53 4.9074899E-03 -1.4474450E-03 54 7.2398642E-03 -2.1511328E-03 55 8.7782834E-03 -2.5847704E-03 56 8.6730226E-03 -2.4654781E-03 57 6.7410780E-03 -1.7600696E-03 58 3.6208402E-03 -2.6705970E-04 59 1.2158541E-03 1.4149131E-03 60 2.3827926E-04 2.3092240E-03 61 2.7513048E-05 2.3072627E-03 62 4.4398058E-06 1.8102220E-03 63 1.3579493E-06 1.2025864E-03 64 7.5321117E-07 6.8192348E-04 65 2.6887890E-07 3.1716253E-04 66 1.2430536E-07 1.0718015E-04 67 7.8751703E-09 2.1088629E-05 68 8.0973882E-09 1.5856930E-06 69 -3.2335906E-09 5.1550336E-08 70 1.4151935E-09 -1.1074462E-08 71 -4.7388237E-10 3.8549018E-09 72 9.0309846E-11 -7.5266057E-10 RADIAL MOMENTS Sym Orb

S+ 1 4.46663E+03 4.58781E+01 3.34268E-02 1.50892E-03 8.59209E-05 5.91442E-06 2 4.96552E+02 1.05198E+01 1.45035E-01 2.48652E-02 4.85798E-03 1.07050E-03 3 9.26075E+01 3.64478E+00 4.00000E-01 1.83166E-01 9.27939E-02 5.16100E-02 4 1.56020E+01 1.32304E+00 1.02754E+00 1.19592E+00 1.53731E+00 2.17218E+00 5 9.50569E-01 3.42299E-01 3.69714E+00 1.58513E+01 7.76129E+01 4.30235E+02 P- 1 1.59763E+02 1.04612E+01 1.23707E-01 1.87934E-02 3.39445E-03 7.12730E-04 2 2.95551E+01 3.53801E+00 3.93943E-01 1.80465E-01 9.25559E-02 5.26850E-02 3 4.63451E+00 1.20211E+00 1.11806E+00 1.43305E+00 2.05677E+00 3.29426E+00 P+ 1 1.33991E+02 9.91592E+00 1.28431E-01 2.01295E-02 3.73950E-03 8.06183E-04 2 2.50070E+01 3.40956E+00 4.04104E-01 1.89695E-01 9.96552E-02 5.80880E-02 3 3.94869E+00 1.16525E+00 1.14710E+00 1.50897E+00 2.22426E+00 3.66187E+00 D- 1 1.31356E+01 3.21737E+00 3.81058E-01 1.73596E-01 9.27382E-02 5.72364E-02 2 1.30150E+00 8.23423E-01 1.63988E+00 3.30838E+00 8.08871E+00 2.37730E+01 D+ 1 1.28100E+01 3.18357E+00 3.84452E-01 1.76553E-01 9.50335E-02 5.90820E-02 2 1.25579E+00 8.10930E-01 1.66534E+00 3.41740E+00 8.51253E+00 2.55198E+01 *********************************************************************************************** *********************************************************************************************** Rh [Kr]5s(1)4d(8) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 45.0 Atomic Mass = 103.0 Nuclear Radius = 1.095097E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 1 1 Open Shells 1 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 1.0 0.0 0.0 4.0 4.0 0.0 0.0 2 0.53333333 1.0 0.0 0.0 3.0 5.0 0.0 0.0 3 0.13333333 1.0 0.0 0.0 2.0 6.0 0.0 0.0 ENERGIES Total Energy = -4.78264596689445E+03 Mass Energy = -4.78248619825955E+03 Kinetic Energy = 9.76939591979177E+03 Potential Energy = -9.76955568842668E+03 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 9.5345951E+06 1.0000000E+00 1.0000000E+00 10 6.3398826E+06 1.0000000E+00 1.0000000E+00 11 4.2156076E+06 1.0000000E+00 1.0000000E+00 12 2.8031036E+06 1.0000000E+00 1.0000000E+00 13 1.8638807E+06 1.0000000E+00 1.0000000E+00 14 1.2393588E+06 1.0000000E+00 1.0000000E+00 15 8.2409264E+05 1.0000000E+00 1.0000000E+00 16 5.4796775E+05 1.0000000E+00 1.0000000E+00 17 3.6436274E+05 1.0000000E+00 1.0000000E+00 18 2.4227741E+05 1.0000000E+00 1.0000000E+00 19 1.6109864E+05 1.0000000E+00 1.0000000E+00 20 1.0712007E+05 1.0000000E+00 1.0000000E+00 21 7.1227846E+04 1.0000000E+00 1.0000000E+00 22 4.7361863E+04 1.0000000E+00 1.0000000E+00 23 3.1492544E+04 1.0000000E+00 1.0000000E+00 24 2.0940483E+04 1.0000000E+00 1.0000000E+00 25 1.3924053E+04 1.0000000E+00 1.0000000E+00 26 9.2585852E+03 1.0000000E+00 1.0000000E+00 27 6.1563541E+03 1.0000000E+00 1.0000000E+00 28 4.0935732E+03 1.0000000E+00 1.0000000E+00 29 2.7219586E+03 1.0000000E+00 1.0000000E+00 30 1.8099246E+03 1.0000000E+00 1.0000000E+00 31 1.2034816E+03 1.0000000E+00 1.0000000E+00 32 8.0023660E+02 1.0000000E+00 1.0000000E+00 33 5.3210504E+02 1.0000000E+00 1.0000000E+00 34 3.5381508E+02 1.0000000E+00 1.0000000E+00 35 2.3526390E+02 1.0000000E+00 1.0000000E+00 36 1.5643512E+02 1.0000000E+00 1.0000000E+00 37 1.0401913E+02 1.0000000E+00 1.0000000E+00 38 6.9165925E+01 1.0000000E+00 1.0000000E+00 39 4.5990820E+01 1.0000000E+00 1.0000000E+00 40 3.0580890E+01 1.0000000E+00 1.0000000E+00 41 2.0334293E+01 1.0000000E+00 1.0000000E+00 42 1.3520976E+01 1.0000000E+00 1.0000000E+00 43 8.9905654E+00 1.0000000E+00 1.0000000E+00 44 5.9781384E+00 1.0000000E+00 1.0000000E+00 45 3.9750714E+00 1.0000000E+00 1.0000000E+00 46 2.6431627E+00 1.0000000E+00 1.0000000E+00 47 1.7575304E+00 1.0000000E+00 1.0000000E+00 48 1.1686429E+00 1.0000000E+00 1.0000000E+00 49 7.7707115E-01 1.0000000E+00 1.0000000E+00 50 5.1670153E-01 1.0000000E+00 1.0000000E+00 51 3.4357275E-01 1.0000000E+00 1.0000000E+00 52 2.2845342E-01 1.0000000E+00 1.0000000E+00 53 1.5190660E-01 1.0000000E+00 1.0000000E+00 54 1.0100796E-01 1.0000000E+00 1.0000000E+00 55 6.7163692E-02 1.0000000E+00 1.0000000E+00 56 4.4659466E-02 1.0000000E+00 1.0000000E+00 57 2.9695626E-02 1.0000000E+00 1.0000000E+00 58 1.9745651E-02 1.0000000E+00 1.0000000E+00 59 1.3129567E-02 1.0000000E+00 1.0000000E+00 60 8.7303042E-03 1.0000000E+00 1.0000000E+00 61 5.8050818E-03 1.0000000E+00 1.0000000E+00 62 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.3908851E+07 1.0000000E+00 1.0000000E+00 3 9.6246835E+06 1.0000000E+00 1.0000000E+00 4 6.6601139E+06 1.0000000E+00 1.0000000E+00 5 4.6086832E+06 1.0000000E+00 1.0000000E+00 6 3.1891288E+06 1.0000000E+00 1.0000000E+00 7 2.2068218E+06 1.0000000E+00 1.0000000E+00 8 1.5270824E+06 1.0000000E+00 1.0000000E+00 9 1.0567145E+06 1.0000000E+00 1.0000000E+00 10 7.3122808E+05 1.0000000E+00 1.0000000E+00 11 5.0599714E+05 1.0000000E+00 1.0000000E+00 12 3.5014123E+05 1.0000000E+00 1.0000000E+00 13 2.4229166E+05 1.0000000E+00 1.0000000E+00 14 1.6766162E+05 1.0000000E+00 1.0000000E+00 15 1.1601893E+05 1.0000000E+00 1.0000000E+00 16 8.0283086E+04 1.0000000E+00 1.0000000E+00 17 5.5554502E+04 1.0000000E+00 1.0000000E+00 18 3.8442751E+04 1.0000000E+00 1.0000000E+00 19 2.6601716E+04 1.0000000E+00 1.0000000E+00 20 1.8407926E+04 1.0000000E+00 1.0000000E+00 21 1.2737965E+04 1.0000000E+00 1.0000000E+00 22 8.8144508E+03 1.0000000E+00 1.0000000E+00 23 6.0994470E+03 1.0000000E+00 1.0000000E+00 24 4.2207114E+03 1.0000000E+00 1.0000000E+00 25 2.9206590E+03 1.0000000E+00 1.0000000E+00 26 2.0210454E+03 1.0000000E+00 1.0000000E+00 27 1.3985283E+03 1.0000000E+00 1.0000000E+00 28 9.6775731E+02 1.0000000E+00 1.0000000E+00 29 6.6967126E+02 1.0000000E+00 1.0000000E+00 30 4.6340089E+02 1.0000000E+00 1.0000000E+00 31 3.2066537E+02 1.0000000E+00 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-2.7929456E-02 24 -8.9038409E-02 9.6663125E-02 25 -2.0110018E-02 2.1647797E-01 26 -2.3677923E-03 2.7100700E-01 27 -6.6151412E-04 2.5748208E-01 28 -1.5868328E-04 2.0153221E-01 29 -2.2178437E-04 1.2865533E-01 30 -1.3155415E-05 6.1599572E-02 31 -5.9771398E-05 1.7812477E-02 32 2.5315409E-05 2.1674215E-03 33 -1.7942057E-05 3.7241640E-05 34 1.0189550E-05 1.1603684E-05 35 -4.5491511E-06 -5.2226475E-06 36 1.1748413E-06 1.3914814E-06 *** Small-Component *** 37 -1.1007917E-08 -2.6236616E-09 38 3.7341540E-09 -1.3997514E-09 39 -3.3281904E-08 -4.6164459E-09 40 -1.8456145E-08 -1.4983239E-08 41 -1.1028289E-07 -1.8683573E-08 42 -1.5928159E-07 -6.9757724E-08 43 -4.8742054E-07 -1.1620741E-07 44 -9.7591665E-07 -3.3909592E-07 45 -2.5439756E-06 -7.0675155E-07 46 -5.7879218E-06 -1.8372513E-06 47 -1.4431802E-05 -4.2412784E-06 48 -3.4319387E-05 -1.0554080E-05 49 -8.3553233E-05 -2.5049486E-05 50 -1.9788390E-04 -6.0303196E-05 51 -4.6444890E-04 -1.4051635E-04 52 -1.0428789E-03 -3.1815426E-04 53 -2.1764180E-03 -6.6419532E-04 54 -4.0811277E-03 -1.2569436E-03 55 -6.8019607E-03 -2.1139733E-03 56 -9.3633110E-03 -2.9193424E-03 57 -1.0110313E-02 -3.0576930E-03 58 -8.4087286E-03 -2.3909896E-03 59 -4.6875592E-03 -6.1916496E-04 60 -1.5021979E-03 1.6335267E-03 61 -2.5743722E-04 2.7885617E-03 62 -2.2371220E-05 2.6607240E-03 63 -4.5087086E-06 1.9266395E-03 64 -6.7651921E-07 1.1492704E-03 65 -8.5172540E-07 5.5914577E-04 66 1.6498421E-08 2.0402457E-04 67 -1.2349866E-07 4.4958001E-05 68 6.5854203E-08 4.1647557E-06 69 -2.1270783E-08 5.3076049E-08 70 1.8014307E-08 1.0976940E-08 71 -4.6318958E-09 -4.2217401E-09 72 3.6402895E-09 3.7347319E-11 3D+ 4D+ -1.2182054E+01 -4.1807779E-01 ------------ ------------ *** Large-Component *** 1 -1.9524674E-08 -5.9048630E-09 2 5.8461847E-09 2.0172375E-09 3 -8.1705667E-08 -2.5223273E-08 4 -1.1641786E-07 -3.3225721E-08 5 -4.3562699E-07 -1.3379328E-07 6 -1.2137329E-06 -3.5761234E-07 7 -3.4940586E-06 -1.0580468E-06 8 -1.0514216E-05 -3.1319895E-06 9 -3.0404637E-05 -9.1493947E-06 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-9.1858506E-09 71 -3.1636981E-10 3.1328469E-09 72 6.0067298E-11 -6.0124214E-10 RADIAL MOMENTS Sym Orb

S+ 1 4.71136E+03 4.70547E+01 3.26185E-02 1.43736E-03 7.99121E-05 5.37133E-06 2 5.27154E+02 1.08145E+01 1.41301E-01 2.36047E-02 4.49323E-03 9.64530E-04 3 9.93894E+01 3.76387E+00 3.88110E-01 1.72414E-01 8.46983E-02 4.56556E-02 4 1.71463E+01 1.37911E+00 9.88821E-01 1.10753E+00 1.36962E+00 1.86101E+00 5 1.00691E+00 3.51311E-01 3.60682E+00 1.51194E+01 7.25360E+01 3.94693E+02 P- 1 1.69505E+02 1.07565E+01 1.20394E-01 1.78028E-02 3.12975E-03 6.39540E-04 2 3.17367E+01 3.65825E+00 3.81457E-01 1.69169E-01 8.39424E-02 4.61987E-02 3 5.11261E+00 1.25785E+00 1.07145E+00 1.31601E+00 1.80900E+00 2.77347E+00 P+ 1 1.40894E+02 1.01687E+01 1.25218E-01 1.91314E-02 3.46381E-03 7.27607E-04 2 2.66244E+01 3.51928E+00 3.91714E-01 1.78191E-01 9.06579E-02 5.11417E-02 3 4.31823E+00 1.21739E+00 1.10054E+00 1.38894E+00 1.96324E+00 3.09785E+00 D- 1 1.40657E+01 3.33193E+00 3.67347E-01 1.61072E-01 8.27003E-02 4.89962E-02 2 1.47921E+00 8.78959E-01 1.53618E+00 2.89661E+00 6.60482E+00 1.80862E+01 D+ 1 1.37010E+01 3.29540E+00 3.70750E-01 1.63921E-01 8.48234E-02 5.06341E-02 2 1.42438E+00 8.64867E-01 1.56148E+00 2.99835E+00 6.97596E+00 1.95208E+01 *********************************************************************************************** *********************************************************************************************** Pd [Kr]4d(10) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 46.0 Atomic Mass = 106.0 Nuclear Radius = 1.104290E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 2 2 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -5.04440071266651E+03 Mass Energy = -5.04421866441779E+03 Kinetic Energy = 1.03138488167544E+04 Potential Energy = -1.03140308650031E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 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-5.2236811E-04 1.5662064E-04 52 -1.1650486E-03 3.5208119E-04 53 -2.4129167E-03 7.2995815E-04 54 -4.4814614E-03 1.3688349E-03 55 -7.3716271E-03 2.2733309E-03 56 -9.9093570E-03 3.0575761E-03 57 -1.0441388E-02 3.1157445E-03 58 -8.3508605E-03 2.3010990E-03 59 -4.3264936E-03 2.7622481E-04 60 -1.2533974E-03 -1.9920506E-03 61 -1.8865715E-04 -2.9163024E-03 62 -1.3188272E-05 -2.5906582E-03 63 -1.8113505E-06 -1.8032664E-03 64 4.8649185E-07 -1.0811309E-03 65 -1.6456594E-07 -5.6309154E-04 66 2.0129987E-07 -2.3926296E-04 67 -5.0956480E-08 -6.8970703E-05 68 5.8919449E-08 -1.0049585E-05 69 -1.5274697E-08 -3.3530444E-07 70 1.5626331E-08 -3.1749240E-08 71 -3.7943633E-09 1.1028135E-08 72 3.5294816E-09 -1.4199626E-09 3D+ 4D+ -1.3110491E+01 -3.1979359E-01 ------------ ------------ *** Large-Component *** 1 -2.2442087E-08 -6.5528827E-09 2 7.1915150E-09 1.7805827E-09 3 -9.4479665E-08 -2.6935478E-08 4 -1.2966645E-07 -4.0408365E-08 5 -5.0044382E-07 -1.4356884E-07 6 -1.3680589E-06 -4.1177531E-07 7 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2.7264241E-05 68 1.3754368E-08 2.9247700E-06 69 -6.8715165E-09 1.0078381E-07 70 2.9852862E-09 -8.4694598E-09 71 -9.9854997E-10 3.1875555E-09 72 1.8982863E-10 -6.4020026E-10 RADIAL MOMENTS Sym Orb

S+ 1 4.96560E+03 4.82408E+01 3.18442E-02 1.37047E-03 7.44286E-05 4.88740E-06 2 5.59171E+02 1.11120E+01 1.37734E-01 2.24316E-02 4.16246E-03 8.70912E-04 3 1.06500E+02 3.88355E+00 3.76887E-01 1.62566E-01 7.75100E-02 4.05325E-02 4 1.86278E+01 1.42966E+00 9.56743E-01 1.03789E+00 1.24447E+00 1.64179E+00 P- 1 1.79689E+02 1.10546E+01 1.17232E-01 1.68829E-02 2.89054E-03 5.75171E-04 2 3.40265E+01 3.77918E+00 3.69707E-01 1.58880E-01 7.63551E-02 4.06777E-02 3 5.56208E+00 1.30679E+00 1.03455E+00 1.22890E+00 1.63668E+00 2.43694E+00 P+ 1 1.47987E+02 1.04220E+01 1.22157E-01 1.82043E-02 3.21421E-03 6.58284E-04 2 2.82943E+01 3.62907E+00 3.80067E-01 1.67713E-01 8.27247E-02 4.52181E-02 3 4.65169E+00 1.26212E+00 1.06448E+00 1.30172E+00 1.78652E+00 2.74433E+00 D- 1 1.50364E+01 3.44768E+00 3.54395E-01 1.49635E-01 7.38308E-02 4.19274E-02 2 1.54904E+00 8.96507E-01 1.52860E+00 2.93243E+00 6.98409E+00 2.04927E+01 D+ 1 1.46284E+01 3.40819E+00 3.57814E-01 1.52388E-01 7.57994E-02 4.33800E-02 2 1.47799E+00 8.77631E-01 1.56493E+00 3.08844E+00 7.60551E+00 2.31635E+01 *********************************************************************************************** *********************************************************************************************** Ag [Kr]5s(1)4d(10) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 47.0 Atomic Mass = 107.0 Nuclear Radius = 1.107316E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 4 3 3 2 2 Open Shells 1 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 = -5.31463384227619E+03 Mass Energy = -5.31442883611088E+03 Kinetic Energy = 1.08770440701072E+04 Potential Energy = -1.08772490762725E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 1.0000000E+00 27 7.3236006E+03 1.0000000E+00 1.0000000E+00 28 4.9042418E+03 1.0000000E+00 1.0000000E+00 29 3.2841206E+03 1.0000000E+00 1.0000000E+00 30 2.1992080E+03 1.0000000E+00 1.0000000E+00 31 1.4726974E+03 1.0000000E+00 1.0000000E+00 32 9.8619035E+02 1.0000000E+00 1.0000000E+00 33 6.6040137E+02 1.0000000E+00 1.0000000E+00 34 4.4223711E+02 1.0000000E+00 1.0000000E+00 35 2.9614364E+02 1.0000000E+00 1.0000000E+00 36 1.9831229E+02 1.0000000E+00 1.0000000E+00 37 1.3279962E+02 1.0000000E+00 1.0000000E+00 38 8.8929134E+01 1.0000000E+00 1.0000000E+00 39 5.9551305E+01 1.0000000E+00 1.0000000E+00 40 3.9878471E+01 1.0000000E+00 1.0000000E+00 41 2.6704578E+01 1.0000000E+00 1.0000000E+00 42 1.7882694E+01 1.0000000E+00 1.0000000E+00 43 1.1975128E+01 1.0000000E+00 1.0000000E+00 44 8.0191323E+00 1.0000000E+00 1.0000000E+00 45 5.3700039E+00 1.0000000E+00 1.0000000E+00 46 3.5960177E+00 1.0000000E+00 1.0000000E+00 47 2.4080696E+00 1.0000000E+00 1.0000000E+00 48 1.6125614E+00 1.0000000E+00 1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 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-3.4427117E-03 57 -1.0734895E-02 -3.4164922E-03 58 -8.2264626E-03 -2.3467610E-03 59 -3.9527632E-03 1.0950680E-04 60 -1.0420821E-03 2.5121579E-03 61 -1.3886154E-04 3.2613252E-03 62 -8.9274933E-06 2.7280212E-03 63 -9.5943729E-07 1.7897892E-03 64 3.5512270E-07 9.7114054E-04 65 -2.0203188E-08 4.1778598E-04 66 1.3328506E-07 1.2722828E-04 67 -1.0388548E-08 2.0719932E-05 68 3.8295240E-08 1.3460740E-06 69 -4.8410825E-09 -5.6978519E-08 70 1.1261719E-08 3.1421945E-08 71 -2.2807050E-09 -1.1955395E-08 72 3.2839826E-09 1.5847271E-09 3D+ 4D+ -1.4385360E+01 -5.0149726E-01 ------------ ------------ *** Large-Component *** 1 2.5802151E-08 7.9455822E-09 2 -9.2816264E-09 -1.8206256E-09 3 1.1025081E-07 3.1825283E-08 4 1.4058223E-07 5.1550770E-08 5 5.7898297E-07 1.6989588E-07 6 1.5241338E-06 5.0903241E-07 7 4.5323854E-06 1.3918804E-06 8 1.3322082E-05 4.3088556E-06 9 3.8901533E-05 1.2204184E-05 10 1.1452196E-04 3.6618367E-05 11 3.3164217E-04 1.0495529E-04 12 9.5413487E-04 3.0437329E-04 13 2.6831113E-03 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8.0371020E-06 2.6033256E-06 45 1.8757990E-05 5.8763333E-06 46 4.4080924E-05 1.4093511E-05 47 1.0117488E-04 3.1998199E-05 48 2.2987038E-04 7.3300858E-05 49 5.0858285E-04 1.6182015E-04 50 1.0832463E-03 3.4660918E-04 51 2.1455981E-03 6.8806705E-04 52 3.8823064E-03 1.2549234E-03 53 6.3318618E-03 2.0669872E-03 54 8.8313560E-03 2.8992406E-03 55 1.0008390E-02 3.2173994E-03 56 9.1705051E-03 2.8264642E-03 57 6.1649374E-03 1.4493169E-03 58 2.6392114E-03 -8.2008805E-04 59 6.7032844E-04 -2.5349264E-03 60 9.1657005E-05 -2.9318352E-03 61 9.2079407E-06 -2.4349218E-03 62 4.9092965E-07 -1.6631721E-03 63 4.5443410E-07 -9.6916667E-04 64 -1.8552284E-07 -4.7116574E-04 65 1.2117707E-07 -1.7626926E-04 66 -7.0473383E-08 -4.2832615E-05 67 3.9874890E-08 -5.0497080E-06 68 -2.1562025E-08 -1.8821292E-07 69 1.0764303E-08 -7.9837610E-10 70 -4.6775380E-09 -5.6017733E-10 71 1.5665015E-09 2.2169483E-10 72 -2.9863709E-10 -4.4599520E-11 RADIAL MOMENTS Sym Orb

S+ 1 5.22981E+03 4.94366E+01 3.11021E-02 1.30786E-03 6.94158E-05 4.45524E-06 2 5.92696E+02 1.14127E+01 1.34323E-01 2.13376E-02 3.86174E-03 7.87942E-04 3 1.14005E+02 4.00464E+00 3.66223E-01 1.53484E-01 7.10755E-02 3.60832E-02 4 2.04708E+01 1.49035E+00 9.20273E-01 9.59470E-01 1.10389E+00 1.39463E+00 5 1.11530E+00 3.67968E-01 3.45117E+00 1.39003E+01 6.43341E+01 3.38823E+02 P- 1 1.90330E+02 1.13556E+01 1.14212E-01 1.60273E-02 2.67386E-03 5.18388E-04 2 3.64311E+01 3.90096E+00 3.58619E-01 1.49473E-01 6.96360E-02 3.59427E-02 3 6.14198E+00 1.36833E+00 9.89953E-01 1.12347E+00 1.42571E+00 2.01610E+00 P+ 1 1.55266E+02 1.06757E+01 1.19238E-01 1.73419E-02 2.98772E-03 5.96934E-04 2 3.00189E+01 3.73904E+00 3.69091E-01 1.58135E-01 7.56927E-02 4.01269E-02 3 5.09341E+00 1.31995E+00 1.01931E+00 1.19158E+00 1.55896E+00 2.27511E+00 D- 1 1.60279E+01 3.56178E+00 3.42582E-01 1.39643E-01 6.64353E-02 3.63362E-02 2 1.84097E+00 9.84074E-01 1.37072E+00 2.29816E+00 4.64397E+00 1.12519E+01 D+ 1 1.55741E+01 3.51928E+00 3.46013E-01 1.42307E-01 6.82700E-02 3.76389E-02 2 1.76510E+00 9.66520E-01 1.39594E+00 2.38906E+00 4.94072E+00 1.22777E+01 *********************************************************************************************** *********************************************************************************************** Cd [Kr]5s(2)4d(10) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 48.0 Atomic Mass = 114.0 Nuclear Radius = 1.127986E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 5 3 3 2 2 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -5.59331829800088E+03 Mass Energy = -5.59308087792993E+03 Kinetic Energy = 1.14589493161896E+04 Potential Energy = -1.14591867362605E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.6540330E+08 1.0000000E+00 1.0000000E+00 3 1.1076215E+08 1.0000000E+00 1.0000000E+00 4 7.4171765E+07 1.0000000E+00 1.0000000E+00 5 4.9669047E+07 1.0000000E+00 1.0000000E+00 6 3.3260827E+07 1.0000000E+00 1.0000000E+00 7 2.2273080E+07 1.0000000E+00 1.0000000E+00 8 1.4915145E+07 1.0000000E+00 1.0000000E+00 9 9.9879120E+06 1.0000000E+00 1.0000000E+00 10 6.6883952E+06 1.0000000E+00 1.0000000E+00 11 4.4788771E+06 1.0000000E+00 1.0000000E+00 12 2.9992755E+06 1.0000000E+00 1.0000000E+00 13 2.0084618E+06 1.0000000E+00 1.0000000E+00 14 1.3449644E+06 1.0000000E+00 1.0000000E+00 15 9.0065408E+05 1.0000000E+00 1.0000000E+00 16 6.0312210E+05 1.0000000E+00 1.0000000E+00 17 4.0388011E+05 1.0000000E+00 1.0000000E+00 18 2.7045791E+05 1.0000000E+00 1.0000000E+00 19 1.8111186E+05 1.0000000E+00 1.0000000E+00 20 1.2128138E+05 1.0000000E+00 1.0000000E+00 21 8.1215952E+04 1.0000000E+00 1.0000000E+00 22 5.4386180E+04 1.0000000E+00 1.0000000E+00 23 3.6419651E+04 1.0000000E+00 1.0000000E+00 24 2.4388382E+04 1.0000000E+00 1.0000000E+00 25 1.6331656E+04 1.0000000E+00 1.0000000E+00 26 1.0936477E+04 1.0000000E+00 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1.0000000E+00 49 1.0798501E+00 1.0000000E+00 1.0000000E+00 50 7.2312054E-01 1.0000000E+00 1.0000000E+00 51 4.8423694E-01 1.0000000E+00 1.0000000E+00 52 3.2426878E-01 1.0000000E+00 1.0000000E+00 53 2.1714626E-01 1.0000000E+00 1.0000000E+00 54 1.4541177E-01 1.0000000E+00 1.0000000E+00 55 9.7374848E-02 1.0000000E+00 1.0000000E+00 56 6.5206969E-02 1.0000000E+00 1.0000000E+00 57 4.3665781E-02 1.0000000E+00 1.0000000E+00 58 2.9240746E-02 1.0000000E+00 1.0000000E+00 59 1.9581036E-02 1.0000000E+00 1.0000000E+00 60 1.3112421E-02 1.0000000E+00 1.0000000E+00 61 8.7807196E-03 1.0000000E+00 1.0000000E+00 62 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.6590119E+08 1.0000000E+00 1.0000000E+00 3 1.1031345E+08 1.0000000E+00 1.0000000E+00 4 7.3351237E+07 1.0000000E+00 1.0000000E+00 5 4.8773779E+07 1.0000000E+00 1.0000000E+00 6 3.2431375E+07 1.0000000E+00 1.0000000E+00 7 2.1564745E+07 1.0000000E+00 1.0000000E+00 8 1.4339146E+07 1.0000000E+00 1.0000000E+00 9 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