*************************************************************************************** K [Ar]4s(1) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 19.0 Atomic Mass = 39.0 Nuclear Radius = 8.307054E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 2 2 Open Shells 1 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 = -6.01525953315065E+02 Mass Energy = -6.01524256715335E+02 Kinetic Energy = 1.20781666390034E+03 Potential Energy = -1.20781836050007E+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 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.3417939E+02 -1.4604428E+01 -1.7612765E+00 -1.4802915E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 -1.1649538E-07 3.3739479E-08 -1.1120178E-08 -2.1513352E-09 2 8.1712301E-07 -2.3662517E-07 7.7988212E-08 1.5087617E-08 3 -1.5312732E-06 4.4341762E-07 -1.4614510E-07 -2.8270077E-08 4 2.8068728E-06 -8.1280229E-07 2.6789131E-07 5.1817807E-08 5 -3.3123105E-06 9.5911864E-07 -3.1611801E-07 -6.1139032E-08 6 4.6040038E-06 -1.3332141E-06 4.3941926E-07 8.4987801E-08 7 -4.3029025E-06 1.2458878E-06 -4.1063686E-07 -7.9415450E-08 8 5.8068502E-06 -1.6816269E-06 5.5425821E-07 1.0720265E-07 9 -4.3609692E-06 1.2624976E-06 -4.1611219E-07 -8.0463947E-08 10 6.8436398E-06 -1.9821374E-06 6.5332558E-07 1.2634109E-07 11 -3.4833420E-06 1.0077524E-06 -3.3215538E-07 -6.4175974E-08 12 8.4340120E-06 -2.4435306E-06 8.0544581E-07 1.5573469E-07 13 -1.1807904E-06 3.3936200E-07 -1.1184462E-07 -2.1508065E-08 14 1.1812839E-05 -3.4244274E-06 1.1288665E-06 2.1824301E-07 15 4.1380665E-06 -1.2054517E-06 3.9735865E-07 7.7146736E-08 16 1.9724243E-05 -5.7223127E-06 1.8865787E-06 3.6465124E-07 17 1.6669286E-05 -4.8470369E-06 1.5977678E-06 3.0972637E-07 18 3.8967526E-05 -1.1314489E-05 3.7306323E-06 7.2098317E-07 19 4.7246969E-05 -1.3737680E-05 4.5287170E-06 8.7749783E-07 20 8.7028410E-05 -2.5289884E-05 8.3391514E-06 1.6119598E-06 21 1.2408999E-04 -3.6093854E-05 1.1899667E-05 2.3044837E-06 22 2.0963067E-04 -6.0970313E-05 2.0105576E-05 3.8880051E-06 23 3.2139372E-04 -9.3552121E-05 3.0846470E-05 5.9710978E-06 24 5.2733820E-04 -1.5355821E-04 5.0641999E-05 9.7967255E-06 25 8.3512664E-04 -2.4343982E-04 8.0282001E-05 1.5536302E-05 26 1.3584644E-03 -3.9642374E-04 1.3076273E-04 2.5301463E-05 27 2.1812533E-03 -6.3773135E-04 2.1037858E-04 4.0709986E-05 28 3.5359836E-03 -1.0364034E-03 3.4201398E-04 6.6182023E-05 29 5.6953877E-03 -1.6758848E-03 5.5321579E-04 1.0706024E-04 30 9.1778408E-03 -2.7157510E-03 8.9706615E-04 1.7360169E-04 31 1.4677353E-02 -4.3800303E-03 1.4479477E-03 2.8025996E-04 32 2.3282777E-02 -7.0344291E-03 2.3285531E-03 4.5072785E-04 33 3.6364043E-02 -1.1190529E-02 3.7110495E-03 7.1852427E-04 34 5.5564530E-02 -1.7564996E-02 5.8415148E-03 1.1313056E-03 35 8.2118994E-02 -2.7007903E-02 9.0183440E-03 1.7473397E-03 36 1.1569854E-01 -4.0330937E-02 1.3550529E-02 2.6271789E-03 37 1.5196692E-01 -5.7743308E-02 1.9579775E-02 3.7997759E-03 38 1.7996239E-01 -7.7579632E-02 2.6675475E-02 5.1846009E-03 39 1.8275094E-01 -9.3871516E-02 3.2926211E-02 6.4127292E-03 40 1.4883893E-01 -9.4075801E-02 3.3871675E-02 6.6155451E-03 41 8.9352675E-02 -6.1979415E-02 2.2954970E-02 4.4970445E-03 42 3.5488965E-02 1.2195323E-02 -5.0628432E-03 -1.0008115E-03 43 8.3919157E-03 1.2389372E-01 -5.1468888E-02 -1.0198658E-02 44 1.5439993E-03 2.4866689E-01 -1.1668801E-01 -2.3500073E-02 45 4.9444120E-04 3.1816504E-01 -1.8992046E-01 -3.9396871E-02 46 1.7461223E-04 2.6549222E-01 -2.1734110E-01 -4.6466274E-02 47 1.8479015E-05 1.3851202E-01 -1.3959835E-01 -2.9868439E-02 48 -1.9413389E-05 4.2469997E-02 2.4571527E-02 7.9934648E-03 49 -2.9336114E-05 7.6333041E-03 1.9798770E-01 4.9513382E-02 50 -1.6396198E-05 1.7442964E-03 3.1678193E-01 7.9371729E-02 51 -1.3115920E-05 7.8909066E-04 3.3678282E-01 9.5186838E-02 52 -3.4444523E-06 3.8893848E-04 2.4325834E-01 1.0264490E-01 53 -3.1854743E-06 1.0183066E-04 1.0776918E-01 1.0222687E-01 54 6.3526169E-07 4.9827053E-05 2.5299168E-02 7.9030591E-02 55 -8.9607989E-07 -1.0015722E-05 2.7053901E-03 8.1930423E-03 56 6.0358296E-07 9.2930817E-06 2.1300621E-04 -1.2498583E-01 57 -3.9364165E-07 -6.4696030E-06 1.6969293E-04 -2.8559772E-01 58 2.9104606E-07 1.3506341E-06 1.8310273E-04 -3.6608882E-01 59 -1.2277544E-07 -3.2917730E-06 1.4465680E-04 -2.7800010E-01 60 7.5061069E-08 6.6998737E-07 5.2127035E-05 -1.0807389E-01 61 -2.0502880E-08 -6.4942282E-07 9.1315525E-06 -1.6138309E-02 62 3.8922288E-09 1.6074287E-07 8.6489592E-08 -6.3726372E-04 *** Small-Component *** 63 -9.2675389E-07 2.6826192E-07 -8.8410872E-08 -1.7106119E-08 64 2.9743324E-06 -8.6096404E-07 2.8374830E-07 5.4900854E-08 65 -3.3708357E-06 9.7573089E-07 -3.2157617E-07 -6.2219901E-08 66 5.6635858E-06 -1.6393948E-06 5.4030627E-07 1.0453995E-07 67 -3.5570320E-06 1.0295967E-06 -3.3934762E-07 -6.5655548E-08 68 6.5928329E-06 -1.9083381E-06 6.2896781E-07 1.2168795E-07 69 -1.5058431E-06 4.3578040E-07 -1.4367835E-07 -2.7785826E-08 70 7.3258466E-06 -2.1204513E-06 6.9891489E-07 1.3520649E-07 71 1.9941613E-06 -5.7747141E-07 1.9020618E-07 3.6840192E-08 72 9.4386112E-06 -2.7319021E-06 9.0049761E-07 1.7416225E-07 73 7.2433179E-06 -2.0971882E-06 6.9096743E-07 1.3381197E-07 74 1.4374655E-05 -4.1605062E-06 1.3714396E-06 2.6515908E-07 75 1.5706488E-05 -4.5475140E-06 1.4983750E-06 2.9019258E-07 76 2.4251818E-05 -7.0194366E-06 2.3138336E-06 4.4731375E-07 77 3.0272913E-05 -8.7649866E-06 2.8881371E-06 5.5927354E-07 78 4.2847699E-05 -1.2402713E-05 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8.09605E-02 8.81718E-03 1.21048E-03 2.01150E-04 2 6.16164E+01 3.83806E+00 3.83953E-01 1.74519E-01 9.10567E-02 5.39930E-02 3 7.07554E+00 1.08224E+00 1.27120E+00 1.86673E+00 3.09307E+00 5.74658E+00 4 3.06206E-01 2.37720E-01 5.22402E+00 3.13171E+01 2.12148E+02 1.60930E+03 P- 1 1.95222E+01 3.73341E+00 3.47043E-01 1.48940E-01 7.65562E-02 4.60444E-02 2 2.00151E+00 9.44969E-01 1.43032E+00 2.41919E+00 4.72455E+00 1.05706E+01 P+ 1 1.89652E+01 3.69920E+00 3.49398E-01 1.50827E-01 7.79448E-02 4.71226E-02 2 1.94863E+00 9.38521E-01 1.43847E+00 2.44689E+00 4.80653E+00 1.08181E+01 *************************************************************************************** *************************************************************************************** Ca [Ar]4s(2) TW-Mod set27 (62s62p36d36f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 20.0 Atomic Mass = 40.0 Nuclear Radius = 8.365671E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 4 2 2 Open Shells 0 0 0 ENERGIES Total Energy = -6.79710160539719E+02 Mass Energy = -6.79708009880701E+02 Kinetic Energy = 1.36538323082998E+03 Potential Energy = -1.36538538148899E+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 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