************************************************************************************************** K [Ar]4s(1) TW-Mod set18 (44s44p36d32f) 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 = -6.01525953287821E+02 Mass Energy = -6.01524255882123E+02 Kinetic Energy = 1.20781666220399E+03 Potential Energy = -1.20781835960969E+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 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 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 -1.4802918E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 2.8361286E-08 -8.2051403E-09 2.7067299E-09 5.2383324E-10 2 2.5548938E-07 -7.4004991E-08 2.4378993E-08 4.7163985E-09 3 7.8093358E-09 -2.2294540E-09 7.6545927E-10 1.4954071E-10 4 6.3186319E-07 -1.8309174E-07 6.0282954E-08 1.1660999E-08 5 3.1490286E-07 -9.1142174E-08 3.0154922E-08 5.8397047E-09 6 1.3029124E-06 -3.7776242E-07 1.2431332E-07 2.4043982E-08 7 1.3542689E-06 -3.9226902E-07 1.2964106E-07 2.5099131E-08 8 3.0853624E-06 -8.9525522E-07 2.9451216E-07 5.6958284E-08 9 4.4525271E-06 -1.2905425E-06 4.2642620E-07 8.2553321E-08 10 8.5297195E-06 -2.4770793E-06 8.1480854E-07 1.5757873E-07 11 1.4303969E-05 -4.1490127E-06 1.3708666E-06 2.6538475E-07 12 2.6589680E-05 -7.7280186E-06 2.5422951E-06 4.9167003E-07 13 4.8111470E-05 -1.3966567E-05 4.6143130E-06 8.9325637E-07 14 9.0742719E-05 -2.6393502E-05 8.6847459E-06 1.6796696E-06 15 1.7156858E-04 -4.9852099E-05 1.6468111E-05 3.1878316E-06 16 3.3079802E-04 -9.6305567E-05 3.1699861E-05 6.1312925E-06 17 6.4235332E-04 -1.8691379E-04 6.1737566E-05 1.1950383E-05 18 1.2595747E-03 -3.6739178E-04 1.2098595E-04 2.3402630E-05 19 2.4808180E-03 -7.2423916E-04 2.3923202E-04 4.6306415E-05 20 4.8994946E-03 -1.4365956E-03 4.7345839E-04 9.1592666E-05 21 9.6562832E-03 -2.8453030E-03 9.4053481E-04 1.8206127E-04 22 1.8887414E-02 -5.6269740E-03 1.8578862E-03 3.5949528E-04 23 3.6306873E-02 -1.1001586E-02 3.6464209E-03 7.0603132E-04 24 6.7537982E-02 -2.1119356E-02 7.0087621E-03 1.3569299E-03 25 1.1851270E-01 -3.9049832E-02 1.3054504E-02 2.5299331E-03 26 1.8827729E-01 -6.8056788E-02 2.2931390E-02 4.4467764E-03 27 2.5201862E-01 -1.0675434E-01 3.6675596E-02 7.1283380E-03 28 2.5027771E-01 -1.3680203E-01 4.8264694E-02 9.4044552E-03 29 1.5154524E-01 -1.0619125E-01 3.9171271E-02 7.6733021E-03 30 4.2574386E-02 3.6251156E-02 -1.4895816E-02 -2.9495328E-03 31 4.4313159E-03 2.7732103E-01 -1.2131935E-01 -2.4198245E-02 32 7.7143732E-04 4.5014016E-01 -2.6732730E-01 -5.5433374E-02 33 1.0918197E-04 3.0968216E-01 -2.8424844E-01 -6.1176183E-02 34 -1.4946974E-05 7.7712580E-02 -1.2744248E-02 1.8000046E-04 35 -4.1253465E-05 7.6795527E-03 3.2926701E-01 8.1899395E-02 36 -1.6361284E-05 1.0019269E-03 4.8715809E-01 1.2914158E-01 37 -8.4544883E-06 8.7199983E-04 3.3171806E-01 1.4587712E-01 38 -4.4794247E-07 -2.1226769E-04 8.2350929E-02 1.3534885E-01 39 -6.7281418E-07 2.3493065E-04 5.0233077E-03 2.4224544E-02 40 3.4993598E-07 -1.5878784E-04 3.6529369E-05 -2.5208627E-01 41 -1.5875442E-07 9.7885576E-05 4.3054094E-04 -5.1184124E-01 42 1.3368411E-07 -5.6002333E-05 7.5609014E-05 -3.5499333E-01 43 -3.6972877E-08 2.1768625E-05 7.5595480E-05 -5.9135740E-02 44 9.0388793E-09 -4.8890394E-06 -1.0298812E-05 -7.0250772E-04 *** Small-Component *** 45 -3.2834000E-07 9.5131167E-08 -3.1275652E-08 -6.0479700E-09 46 1.4344640E-06 -4.1559274E-07 1.3665278E-07 2.6426332E-08 47 3.9250473E-07 -1.1277288E-07 3.7894335E-08 7.3639586E-09 48 2.8504720E-06 -8.2664221E-07 2.7112425E-07 5.2400507E-08 49 2.8215102E-06 -8.1433172E-07 2.7044992E-07 5.2418862E-08 50 5.8697774E-06 -1.7026780E-06 5.5808910E-07 1.0784661E-07 51 8.0565189E-06 -2.3270687E-06 7.7128419E-07 1.4942270E-07 52 1.3241674E-05 -3.8401803E-06 1.2595216E-06 2.4342952E-07 53 1.9750732E-05 -5.7076126E-06 1.8894558E-06 3.6594906E-07 54 3.0717651E-05 -8.9056251E-06 2.9234778E-06 5.6513790E-07 55 4.6689878E-05 -1.3497886E-05 4.4643248E-06 8.6447147E-07 56 7.1647986E-05 -2.0767505E-05 6.8227564E-06 1.3191431E-06 57 1.0933088E-04 -3.1619788E-05 1.0450655E-05 2.0233375E-06 58 1.6718501E-04 -4.8457587E-05 1.5930210E-05 3.0804734E-06 59 2.5523079E-04 -7.3857517E-05 2.4397620E-05 4.7229986E-06 60 3.8971372E-04 -1.1300107E-04 3.7169658E-05 7.1884861E-06 61 5.9439575E-04 -1.7220789E-04 5.6866228E-05 1.1007409E-05 62 9.0566835E-04 -2.6302705E-04 8.6568232E-05 1.6743852E-05 63 1.3768450E-03 -4.0016855E-04 1.3213697E-04 2.5576094E-05 64 2.0857095E-03 -6.0888438E-04 2.0056917E-04 3.8798679E-05 65 3.1389603E-03 -9.2088902E-04 3.0428442E-04 5.8898741E-05 66 4.6709036E-03 -1.3856680E-03 4.5730620E-04 8.8482843E-05 67 6.8117231E-03 -2.0555773E-03 6.8104177E-04 1.3186017E-04 68 9.5914009E-03 -2.9875178E-03 9.9105506E-04 1.9186468E-04 69 1.2718077E-02 -4.1750413E-03 1.3952348E-03 2.7038339E-04 70 1.5247855E-02 -5.4923660E-03 1.8499981E-03 3.5873232E-04 71 1.5388324E-02 -6.4968729E-03 2.2313451E-03 4.3367510E-04 72 1.1513580E-02 -6.2743145E-03 2.2130884E-03 4.3121304E-04 73 5.2492949E-03 -3.6696202E-03 1.3535266E-03 2.6514177E-04 74 1.1099222E-03 9.3856466E-04 -3.8534002E-04 -7.6295780E-05 75 8.6898919E-05 5.4211182E-03 -2.3706757E-03 -4.7283416E-04 76 1.1364105E-05 6.6239414E-03 -3.9324576E-03 -8.1541510E-04 77 1.2115968E-06 3.4295240E-03 -3.1469540E-03 -6.7728265E-04 78 -1.2712728E-07 6.4757949E-04 -1.0635848E-04 1.4429020E-06 79 -2.5752270E-07 4.8156407E-05 2.0637956E-03 5.1331808E-04 80 -7.8394098E-08 4.7215168E-06 2.2976203E-03 6.0906381E-04 81 -2.9210936E-08 3.0982632E-06 1.1772169E-03 5.1767775E-04 82 -1.7896405E-09 -5.6920099E-07 2.1990343E-04 3.6141102E-04 83 -9.3535982E-10 4.7366595E-07 1.0092936E-05 4.8673128E-05 84 2.4623558E-10 -2.4113458E-07 5.5342608E-08 -3.8110126E-04 85 -1.1287732E-12 1.1201125E-07 4.8968636E-07 -5.8223879E-04 86 1.1483924E-11 -4.8287740E-08 6.4753221E-08 -3.0385033E-04 87 2.4907747E-11 1.4161724E-08 4.8673113E-08 -3.8085792E-05 88 -9.1392172E-12 -2.4006909E-09 -4.9885291E-09 -3.4043593E-07 2P- 3P- -1.1598576E+01 -9.6053817E-01 ------------ ------------ *** Large-Component *** 1 -5.6173687E-09 -1.7109502E-09 2 2.4012646E-08 7.3139194E-09 3 4.7157211E-10 1.4714506E-10 4 5.1791729E-08 1.5771548E-08 5 3.2388091E-08 9.8786340E-09 6 1.0328277E-07 3.1445081E-08 7 1.1179795E-07 3.4092284E-08 8 2.2241592E-07 6.7702231E-08 9 2.9912465E-07 9.1224666E-08 10 5.0778209E-07 1.5452710E-07 11 7.4663374E-07 2.2776010E-07 12 1.2014841E-06 3.6550345E-07 13 1.8447275E-06 5.6297173E-07 14 2.9482383E-06 8.9646287E-07 15 4.7058888E-06 1.4369871E-06 16 7.7639407E-06 2.3596390E-06 17 1.3263454E-05 4.0527055E-06 18 2.3876476E-05 7.2560108E-06 19 4.6102301E-05 1.4091742E-05 20 9.5644077E-05 2.9092216E-05 21 2.1404889E-04 6.5435187E-05 22 5.0626895E-04 1.5431825E-04 23 1.2479938E-03 3.8201000E-04 24 3.1205212E-03 9.5527270E-04 25 7.7642454E-03 2.3901600E-03 26 1.8765019E-02 5.8099786E-03 27 4.3227623E-02 1.3567986E-02 28 9.1416508E-02 2.9243271E-02 29 1.6729089E-01 5.4891281E-02 30 2.5160347E-01 8.4790307E-02 31 2.9423810E-01 1.0500543E-01 32 2.2308553E-01 7.3037401E-02 33 8.6057043E-02 -6.1615759E-02 34 1.3967961E-02 -2.3499073E-01 35 1.0835116E-03 -3.3666548E-01 36 2.6121326E-04 -3.1161729E-01 37 -4.0127738E-05 -1.6947494E-01 38 3.7110987E-05 -4.2180542E-02 39 -3.3660099E-05 -4.3183087E-03 40 1.9299463E-05 -7.7102223E-04 41 -1.3706550E-05 -1.5592882E-04 42 7.5251268E-06 -1.3355416E-06 43 -3.2915172E-06 -4.5214280E-06 44 8.1632598E-07 1.3078369E-06 *** Small-Component *** 45 -5.0459346E-12 7.8713328E-12 46 1.2207357E-09 3.3713404E-10 47 1.3835508E-09 4.9740462E-10 48 3.2655778E-09 8.6253288E-10 49 5.2072290E-09 1.7936968E-09 50 8.4596713E-09 2.2700253E-09 51 1.4637236E-08 4.9034275E-09 52 2.2632267E-08 6.2639934E-09 53 3.9898949E-08 1.3050354E-08 54 6.3487408E-08 1.8087002E-08 55 1.1374029E-07 3.6428733E-08 56 1.9045763E-07 5.5553775E-08 57 3.4934860E-07 1.0995663E-07 58 6.1800697E-07 1.8344691E-07 59 1.1655449E-06 3.6212880E-07 60 2.1645161E-06 6.5007697E-07 61 4.1900526E-06 1.2908346E-06 62 8.0724466E-06 2.4418706E-06 63 1.5940686E-05 4.8871578E-06 64 3.1438561E-05 9.5505550E-06 65 6.2763314E-05 1.9202465E-05 66 1.2487010E-04 3.8052928E-05 67 2.4823970E-04 7.5998699E-05 68 4.8603747E-04 1.4878243E-04 69 9.2968732E-04 2.8620451E-04 70 1.7079006E-03 5.2879240E-04 71 2.9709139E-03 9.3250810E-04 72 4.7263913E-03 1.5119975E-03 73 6.4926645E-03 2.1305655E-03 74 7.3209792E-03 2.4674944E-03 75 6.4140338E-03 2.2894761E-03 76 3.6404753E-03 1.1924476E-03 77 1.0491954E-03 -7.5438464E-04 78 1.2531721E-04 -2.1529981E-03 79 5.7291480E-06 -2.3092719E-03 80 1.9357398E-07 -1.6002943E-03 81 -8.3485313E-07 -6.5162528E-04 82 -4.2231294E-07 -1.2146616E-04 83 -2.9347817E-07 -9.3287307E-06 84 -2.7656651E-07 -1.2765527E-06 85 -2.0516781E-09 -1.8664222E-07 86 -2.4193726E-07 -2.7525719E-08 87 1.0714929E-07 8.5235996E-09 88 -1.4342718E-07 -1.4505227E-08 2P+ 3P+ -1.1489085E+01 -9.4955969E-01 ------------ ------------ *** Large-Component *** 1 4.2107122E-10 -1.2744894E-10 2 -5.4992571E-10 1.6374314E-10 3 1.4417926E-09 -4.2906864E-10 4 -5.4430447E-10 1.4408002E-10 5 3.1001962E-09 -9.0294917E-10 6 1.9164688E-09 -6.5940567E-10 7 9.4485106E-09 -2.7453800E-09 8 1.5176150E-08 -4.8578724E-09 9 4.1331979E-08 -1.2187529E-08 10 8.6288568E-08 -2.7002120E-08 11 2.1330054E-07 -6.3767420E-08 12 4.8548983E-07 -1.5009631E-07 13 1.1856934E-06 -3.5760125E-07 14 2.8046615E-06 -8.6131771E-07 15 6.8681558E-06 -2.0819458E-06 16 1.6580720E-05 -5.0743115E-06 17 4.0733573E-05 -1.2384259E-05 18 9.9288152E-05 -3.0343020E-05 19 2.4366076E-04 -7.4245799E-05 20 5.9301898E-04 -1.8130932E-04 21 1.4367275E-03 -4.3912521E-04 22 3.4187910E-03 -1.0488383E-03 23 7.9507134E-03 -2.4467014E-03 24 1.7827653E-02 -5.5280202E-03 25 3.8174060E-02 -1.1969061E-02 26 7.5989464E-02 -2.4260414E-02 27 1.3492391E-01 -4.4005079E-02 28 2.0508244E-01 -6.8496232E-02 29 2.5957341E-01 -9.0097771E-02 30 2.4837141E-01 -9.0578980E-02 31 1.5073939E-01 -2.7917974E-02 32 4.9322513E-02 1.0494628E-01 33 7.6656424E-03 2.3823797E-01 34 8.4260597E-04 3.0729292E-01 35 1.7351862E-04 2.8019856E-01 36 1.2841099E-05 1.6586166E-01 37 5.7788717E-07 5.3041660E-02 38 -6.9179275E-06 7.9046244E-03 39 1.5315214E-07 1.1797494E-03 40 -2.2012250E-06 3.3553049E-04 41 8.4654226E-07 4.4290047E-05 42 -5.1328096E-07 4.3455644E-06 43 2.0420805E-07 -1.0005785E-06 44 -4.4675596E-08 2.2860740E-07 *** Small-Component *** 45 2.4271432E-09 -7.2230141E-10 46 -1.8620765E-09 4.9894364E-10 47 6.0944144E-09 -1.6996258E-09 48 7.1062072E-10 -4.9684954E-10 49 1.2513924E-08 -3.3714446E-09 50 1.2934143E-08 -4.5861093E-09 51 3.6202898E-08 -1.0115404E-08 52 5.7012073E-08 -1.8630568E-08 53 1.2390161E-07 -3.6013783E-08 54 2.1985275E-07 -6.9325664E-08 55 4.4457536E-07 -1.3223886E-07 56 8.2301825E-07 -2.5503757E-07 57 1.6181199E-06 -4.8710155E-07 58 3.0501130E-06 -9.3712261E-07 59 5.9179084E-06 -1.7923564E-06 60 1.1241817E-05 -3.4399098E-06 61 2.1643378E-05 -6.5767017E-06 62 4.1171918E-05 -1.2578277E-05 63 7.8635454E-05 -2.3950552E-05 64 1.4857529E-04 -4.5408712E-05 65 2.7894124E-04 -8.5223291E-05 66 5.1357931E-04 -1.5750303E-04 67 9.2306395E-04 -2.8395832E-04 68 1.5980868E-03 -4.9537293E-04 69 2.6402377E-03 -8.2755460E-04 70 4.0527538E-03 -1.2935060E-03 71 5.5463983E-03 -1.8084720E-03 72 6.4957628E-03 -2.1690453E-03 73 6.3338040E-03 -2.1979804E-03 74 4.6684294E-03 -1.7022154E-03 75 2.1823380E-03 -4.0425339E-04 76 5.4996469E-04 1.1697304E-03 77 6.5829372E-05 2.0452672E-03 78 5.5720626E-06 2.0318055E-03 79 8.8395830E-07 1.4268556E-03 80 5.0207962E-08 6.5049276E-04 81 1.8534420E-09 1.6021151E-04 82 -1.6173549E-08 1.8388181E-05 83 3.3187500E-10 2.1135408E-06 84 -3.0772308E-09 4.6299826E-07 85 9.2361821E-10 4.7038746E-08 86 -4.3126121E-10 3.5699344E-09 87 1.3239537E-10 -6.3597535E-10 88 -2.2464583E-11 1.1228453E-10 RADIAL MOMENTS Sym Orb

S+ 1 7.13405E+02 1.87237E+01 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 4.60445E-02 2 2.00151E+00 9.44968E-01 1.43032E+00 2.41919E+00 4.72456E+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 set18 (44s44p36d32f) 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 = -6.79710160502721E+02 Mass Energy = -6.79708009728561E+02 Kinetic Energy = 1.36538323053819E+03 Potential Energy = -1.36538538131235E+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 1.3984373E+08 1.0000000E+00 1.0000000E+00 3 7.9175181E+07 1.0000000E+00 1.0000000E+00 4 4.4826530E+07 1.0000000E+00 1.0000000E+00 5 2.5379390E+07 1.0000000E+00 1.0000000E+00 6 1.4369023E+07 1.0000000E+00 1.0000000E+00 7 8.1352946E+06 1.0000000E+00 1.0000000E+00 8 4.6059513E+06 1.0000000E+00 1.0000000E+00 9 2.6077466E+06 1.0000000E+00 1.0000000E+00 10 1.4764252E+06 1.0000000E+00 1.0000000E+00 11 8.3590612E+05 1.0000000E+00 1.0000000E+00 12 4.7326410E+05 1.0000000E+00 1.0000000E+00 13 2.6794744E+05 1.0000000E+00 1.0000000E+00 14 1.5170352E+05 1.0000000E+00 1.0000000E+00 15 8.5889827E+04 1.0000000E+00 1.0000000E+00 16 4.8628154E+04 1.0000000E+00 1.0000000E+00 17 2.7531751E+04 1.0000000E+00 1.0000000E+00 18 1.5587623E+04 1.0000000E+00 1.0000000E+00 19 8.8252283E+03 1.0000000E+00 1.0000000E+00 20 4.9965703E+03 1.0000000E+00 1.0000000E+00 21 2.8289030E+03 1.0000000E+00 1.0000000E+00 22 1.6016371E+03 1.0000000E+00 1.0000000E+00 23 9.0679719E+02 1.0000000E+00 1.0000000E+00 24 5.1340042E+02 1.0000000E+00 1.0000000E+00 25 2.9067138E+02 1.0000000E+00 1.0000000E+00 26 1.6456911E+02 1.0000000E+00 1.0000000E+00 27 9.3173924E+01 1.0000000E+00 1.0000000E+00 28 5.2752184E+01 1.0000000E+00 1.0000000E+00 29 2.9866649E+01 1.0000000E+00 1.0000000E+00 30 1.6909570E+01 1.0000000E+00 1.0000000E+00 31 9.5736734E+00 1.0000000E+00 1.0000000E+00 32 5.4203167E+00 1.0000000E+00 1.0000000E+00 33 3.0688151E+00 1.0000000E+00 1.0000000E+00 34 1.7374678E+00 1.0000000E+00 1.0000000E+00 35 9.8370036E-01 1.0000000E+00 1.0000000E+00 36 5.5694061E-01 1.0000000E+00 1.0000000E+00 37 3.1532248E-01 1.0000000E+00 1.0000000E+00 38 1.7852580E-01 1.0000000E+00 1.0000000E+00 39 1.0107577E-01 1.0000000E+00 1.0000000E+00 40 5.7225962E-02 1.0000000E+00 1.0000000E+00 41 3.2399564E-02 1.0000000E+00 1.0000000E+00 42 1.8343627E-02 1.0000000E+00 1.0000000E+00 43 1.0385592E-02 1.0000000E+00 1.0000000E+00 44 5.8800000E-03 1.0000000E+00 1.0000000E+00 P- 1 2.4950000E+08 1.0000000E+00 1.0000000E+00 2 1.3985048E+08 1.0000000E+00 1.0000000E+00 3 7.8389406E+07 1.0000000E+00 1.0000000E+00 4 4.3939063E+07 1.0000000E+00 1.0000000E+00 5 2.4628854E+07 1.0000000E+00 1.0000000E+00 6 1.3805038E+07 1.0000000E+00 1.0000000E+00 7 7.7380410E+06 1.0000000E+00 1.0000000E+00 8 4.3373497E+06 1.0000000E+00 1.0000000E+00 9 2.4311841E+06 1.0000000E+00 1.0000000E+00 10 1.3627345E+06 1.0000000E+00 1.0000000E+00 11 7.6384401E+05 1.0000000E+00 1.0000000E+00 12 4.2815211E+05 1.0000000E+00 1.0000000E+00 13 2.3998909E+05 1.0000000E+00 1.0000000E+00 14 1.3451940E+05 1.0000000E+00 1.0000000E+00 15 7.5401213E+04 1.0000000E+00 1.0000000E+00 16 4.2264112E+04 1.0000000E+00 1.0000000E+00 17 2.3690005E+04 1.0000000E+00 1.0000000E+00 18 1.3278792E+04 1.0000000E+00 1.0000000E+00 19 7.4430679E+03 1.0000000E+00 1.0000000E+00 20 4.1720105E+03 1.0000000E+00 1.0000000E+00 21 2.3385077E+03 1.0000000E+00 1.0000000E+00 22 1.3107873E+03 1.0000000E+00 1.0000000E+00 23 7.3472638E+02 1.0000000E+00 1.0000000E+00 24 4.1183101E+02 1.0000000E+00 1.0000000E+00 25 2.3084074E+02 1.0000000E+00 1.0000000E+00 26 1.2939154E+02 1.0000000E+00 1.0000000E+00 27 7.2526928E+01 1.0000000E+00 1.0000000E+00 28 4.0653009E+01 1.0000000E+00 1.0000000E+00 29 2.2786945E+01 1.0000000E+00 1.0000000E+00 30 1.2772606E+01 1.0000000E+00 1.0000000E+00 31 7.1593392E+00 1.0000000E+00 1.0000000E+00 32 4.0129740E+00 1.0000000E+00 1.0000000E+00 33 2.2493641E+00 1.0000000E+00 1.0000000E+00 34 1.2608203E+00 1.0000000E+00 1.0000000E+00 35 7.0671871E-01 1.0000000E+00 1.0000000E+00 36 3.9613207E-01 1.0000000E+00 1.0000000E+00 37 2.2204112E-01 1.0000000E+00 1.0000000E+00 38 1.2445915E-01 1.0000000E+00 1.0000000E+00 39 6.9762212E-02 1.0000000E+00 1.0000000E+00 40 3.9103322E-02 1.0000000E+00 1.0000000E+00 41 2.1918310E-02 1.0000000E+00 1.0000000E+00 42 1.2285716E-02 1.0000000E+00 1.0000000E+00 43 6.8864261E-03 1.0000000E+00 1.0000000E+00 44 3.8600000E-03 1.0000000E+00 1.0000000E+00 P+ 1 2.0100000E+07 1.0000000E+00 1.0000000E+00 2 1.1922144E+07 1.0000000E+00 1.0000000E+00 3 7.0715183E+06 1.0000000E+00 1.0000000E+00 4 4.1944110E+06 1.0000000E+00 1.0000000E+00 5 2.4878792E+06 1.0000000E+00 1.0000000E+00 6 1.4756644E+06 1.0000000E+00 1.0000000E+00 7 8.7527777E+05 1.0000000E+00 1.0000000E+00 8 5.1916357E+05 1.0000000E+00 1.0000000E+00 9 3.0793745E+05 1.0000000E+00 1.0000000E+00 10 1.8265048E+05 1.0000000E+00 1.0000000E+00 11 1.0833758E+05 1.0000000E+00 1.0000000E+00 12 6.4259514E+04 1.0000000E+00 1.0000000E+00 13 3.8114984E+04 1.0000000E+00 1.0000000E+00 14 2.2607579E+04 1.0000000E+00 1.0000000E+00 15 1.3409493E+04 1.0000000E+00 1.0000000E+00 16 7.9537267E+03 1.0000000E+00 1.0000000E+00 17 4.7176853E+03 1.0000000E+00 1.0000000E+00 18 2.7982549E+03 1.0000000E+00 1.0000000E+00 19 1.6597611E+03 1.0000000E+00 1.0000000E+00 20 9.8447319E+02 1.0000000E+00 1.0000000E+00 21 5.8393190E+02 1.0000000E+00 1.0000000E+00 22 3.4635424E+02 1.0000000E+00 1.0000000E+00 23 2.0543707E+02 1.0000000E+00 1.0000000E+00 24 1.2185325E+02 1.0000000E+00 1.0000000E+00 25 7.2276219E+01 1.0000000E+00 1.0000000E+00 26 4.2870025E+01 1.0000000E+00 1.0000000E+00 27 2.5427991E+01 1.0000000E+00 1.0000000E+00 28 1.5082396E+01 1.0000000E+00 1.0000000E+00 29 8.9459951E+00 1.0000000E+00 1.0000000E+00 30 5.3062409E+00 1.0000000E+00 1.0000000E+00 31 3.1473517E+00 1.0000000E+00 1.0000000E+00 32 1.8668249E+00 1.0000000E+00 1.0000000E+00 33 1.1072913E+00 1.0000000E+00 1.0000000E+00 34 6.5678041E-01 1.0000000E+00 1.0000000E+00 35 3.8956371E-01 1.0000000E+00 1.0000000E+00 36 2.3106640E-01 1.0000000E+00 1.0000000E+00 37 1.3705507E-01 1.0000000E+00 1.0000000E+00 38 8.1293050E-02 1.0000000E+00 1.0000000E+00 39 4.8218281E-02 1.0000000E+00 1.0000000E+00 40 2.8600263E-02 1.0000000E+00 1.0000000E+00 41 1.6964003E-02 1.0000000E+00 1.0000000E+00 42 1.0062054E-02 1.0000000E+00 1.0000000E+00 43 5.9682218E-03 1.0000000E+00 1.0000000E+00 44 3.5400000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.5016381E+02 -1.6967405E+01 -2.2620472E+00 -1.9631252E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 2.9566457E-08 -8.6468954E-09 -2.9850731E-09 7.1359744E-10 2 3.1369172E-07 -9.1918410E-08 -3.1684557E-08 7.5749723E-09 3 -1.2011126E-09 4.2840099E-10 1.0932982E-10 -2.6582841E-11 4 7.6807879E-07 -2.2518886E-07 -7.7583484E-08 1.8549024E-08 5 3.6173932E-07 -1.0575936E-07 -3.6618051E-08 8.7517493E-09 6 1.5665597E-06 -4.5966608E-07 -1.5828461E-07 3.7847055E-08 7 1.5912000E-06 -4.6579564E-07 -1.6108454E-07 3.8499321E-08 8 3.6676966E-06 -1.0772370E-06 -3.7081596E-07 8.8676407E-08 9 5.2299219E-06 -1.5322074E-06 -5.2978171E-07 1.2660958E-07 10 1.0033951E-05 -2.9499832E-06 -1.0153522E-06 2.4283956E-07 11 1.6707531E-05 -4.8990008E-06 -1.6938625E-06 4.0479173E-07 12 3.0993136E-05 -9.1202704E-06 -3.1393748E-06 7.5087458E-07 13 5.5814401E-05 -1.6381594E-05 -5.6637468E-06 1.3535202E-06 14 1.0497081E-04 -3.0914953E-05 -1.0644079E-05 2.5458306E-06 15 1.9780961E-04 -5.8122118E-05 -2.0092772E-05 4.8020075E-06 16 3.8041758E-04 -1.1214740E-04 -3.8626166E-05 9.2382515E-06 17 7.3691602E-04 -2.1689237E-04 -7.4972002E-05 1.7918959E-05 18 1.4419214E-03 -4.2594554E-04 -1.4677822E-04 3.5104243E-05 19 2.8341556E-03 -8.3728033E-04 -2.8945057E-04 6.9187936E-05 20 5.5850146E-03 -1.6593843E-03 -5.7231544E-04 1.3688165E-04 21 1.0978380E-02 -3.2772487E-03 -1.1339182E-03 2.7109109E-04 22 2.1393762E-02 -6.4697722E-03 -2.2360691E-03 5.3490579E-04 23 4.0893376E-02 -1.2593975E-02 -4.3710600E-03 1.0454659E-03 24 7.5378227E-02 -2.4055120E-02 -8.3627371E-03 2.0018642E-03 25 1.3031358E-01 -4.4050287E-02 -1.5441054E-02 3.6977373E-03 26 2.0190503E-01 -7.5705276E-02 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S+ 1 7.94245E+02 1.97483E+01 7.67678E-02 7.92701E-03 1.03167E-03 1.62478E-04 2 7.00106E+01 4.08878E+00 3.60954E-01 1.54133E-01 7.54740E-02 4.19589E-02 3 8.75183E+00 1.19788E+00 1.15361E+00 1.53101E+00 2.27905E+00 3.77976E+00 4 5.56743E-01 3.01272E-01 4.20206E+00 2.03004E+01 1.11007E+02 6.81971E+02 P- 1 2.22499E+01 3.98757E+00 3.24377E-01 1.29910E-01 6.22216E-02 3.48256E-02 2 2.54070E+00 1.06626E+00 1.26832E+00 1.89012E+00 3.22656E+00 6.26560E+00 P+ 1 2.15438E+01 3.94705E+00 3.26806E-01 1.31723E-01 6.34633E-02 3.57216E-02 2 2.46698E+00 1.05855E+00 1.27576E+00 1.91230E+00 3.28370E+00 6.41502E+00 **************************************************************************************************