********************************************************************************************* Al [Ne]3s(2)3p(1) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 13.0 Atomic Mass = 27.0 Nuclear Radius = 7.509168E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 1.0 0.0 0.0 0.0 0.0 0.0 2 0.66666667 0.0 0.0 1.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -2.42330749412595E+02 Mass Energy = -2.42330472774615E+02 Kinetic Energy = 4.85573288719333E+02 Potential Energy = -4.85573565357314E+02 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+ -5.8633631E+01 -4.9293131E+00 -3.9445496E-01 ------------ ------------ ------------ *** Large-Component *** 1 2.3817441E-08 -6.2130485E-09 -1.4347320E-09 2 3.9416932E-08 -1.0286713E-08 -2.3751541E-09 3 4.4911226E-08 -1.1715060E-08 -2.7058575E-09 4 1.2272684E-07 -3.2032883E-08 -7.3955973E-09 5 1.4346340E-07 -3.7432910E-08 -8.6469522E-09 6 3.0991365E-07 -8.0909847E-08 -1.8678530E-08 7 4.5351891E-07 -1.1836959E-07 -2.7344850E-08 8 8.5347679E-07 -2.2288785E-07 -5.1452458E-08 9 1.4237112E-06 -3.7171334E-07 -8.5875186E-08 10 2.6130689E-06 -6.8263406E-07 -1.5758055E-07 11 4.6871797E-06 -1.2241748E-06 -2.8282279E-07 12 8.7534675E-06 -2.2874460E-06 -5.2805659E-07 13 1.6431223E-05 -4.2928292E-06 -9.9177074E-07 14 3.1476116E-05 -8.2276876E-06 -1.8994796E-06 15 6.0885405E-05 -1.5912614E-05 -3.6762032E-06 16 1.1912752E-04 -3.1151021E-05 -7.1922376E-06 17 2.3490395E-04 -6.1428241E-05 -1.4191281E-05 18 4.6613023E-04 -1.2198920E-04 -2.8168425E-05 19 9.2917150E-04 -2.4332206E-04 -5.6215862E-05 20 1.8564651E-03 -4.8697836E-04 -1.1247270E-04 21 3.7109068E-03 -9.7575842E-04 -2.2549390E-04 22 7.3952597E-03 -1.9537164E-03 -4.5148986E-04 23 1.4629455E-02 -3.8951132E-03 -9.0096311E-04 24 2.8492281E-02 -7.6933117E-03 -1.7808498E-03 25 5.3937064E-02 -1.4916562E-02 -3.4601388E-03 26 9.7106385E-02 -2.7993408E-02 -6.5123225E-03 27 1.6082174E-01 -4.9784690E-02 -1.1648846E-02 28 2.3169957E-01 -8.1350966E-02 -1.9219944E-02 29 2.6242187E-01 -1.1450509E-01 -2.7546557E-02 30 1.9697072E-01 -1.1677052E-01 -2.8836565E-02 31 7.7453097E-02 -3.6858690E-02 -9.2348167E-03 32 1.2215422E-02 1.3200679E-01 3.6300484E-02 33 1.6424439E-03 3.1981436E-01 9.4745174E-02 34 5.0855337E-04 3.9572751E-01 1.5321263E-01 35 2.0845999E-04 2.4772449E-01 1.7566721E-01 36 -1.5132879E-05 5.7917708E-02 7.3520274E-02 37 2.7710312E-05 3.5617088E-03 -1.5068736E-01 38 -2.2420574E-05 -3.9684411E-05 -3.6053258E-01 39 1.3660688E-05 2.9586627E-04 -4.1125324E-01 40 -1.0421022E-05 -1.2034480E-04 -2.3430843E-01 41 6.1292300E-06 1.1099963E-04 -4.4887406E-02 42 -3.3435816E-06 -5.7193339E-05 -1.5549755E-03 43 1.3488863E-06 2.3840047E-05 2.4956073E-05 44 -2.9815496E-07 -5.3388568E-06 -1.2934309E-05 *** Small-Component *** 45 -6.0706966E-08 1.5841404E-08 3.6549654E-09 46 5.5881120E-07 -1.4578936E-07 -3.3652207E-08 47 1.4751036E-07 -3.8416661E-08 -8.8995740E-09 48 1.1057658E-06 -2.8854373E-07 -6.6576602E-08 49 1.0397860E-06 -2.7105048E-07 -6.2670560E-08 50 2.2192202E-06 -5.7913126E-07 -1.3360797E-07 51 2.9973084E-06 -7.8147295E-07 -1.8062325E-07 52 4.9595694E-06 -1.2942003E-06 -2.9860750E-07 53 7.3767215E-06 -1.9235026E-06 -4.4449113E-07 54 1.1497079E-05 -2.9999852E-06 -6.9228041E-07 55 1.7488576E-05 -4.5606274E-06 -1.0537284E-06 56 2.6871820E-05 -7.0115521E-06 -1.6182096E-06 57 4.1073377E-05 -1.0712195E-05 -2.4747523E-06 58 6.2891862E-05 -1.6410670E-05 -3.7878786E-06 59 9.6208122E-05 -2.5096566E-05 -5.7973666E-06 60 1.4715567E-04 -3.8406161E-05 -8.8657597E-06 61 2.2503202E-04 -5.8729181E-05 -1.3565999E-05 62 3.4384008E-04 -8.9804446E-05 -2.0733239E-05 63 5.2499816E-04 -1.3720172E-04 -3.1693853E-05 64 8.0001001E-04 -2.0943003E-04 -4.8362370E-05 65 1.2157117E-03 -3.1902071E-04 -7.3713635E-05 66 1.8371282E-03 -4.8438368E-04 -1.1192074E-04 67 2.7504850E-03 -7.3091020E-04 -1.6903993E-04 68 4.0480803E-03 -1.0910084E-03 -2.5251173E-04 69 5.7842381E-03 -1.5968258E-03 -3.7036148E-04 70 7.8532586E-03 -2.2601182E-03 -5.2572428E-04 71 9.8014731E-03 -3.0294070E-03 -7.0875437E-04 72 1.0636565E-02 -3.7289536E-03 -8.8090911E-04 73 9.0709283E-03 -3.9523913E-03 -9.5074351E-04 74 5.1250804E-03 -3.0345137E-03 -7.4933203E-04 75 1.5166426E-03 -7.2154333E-04 -1.8080872E-04 76 1.7997780E-04 1.9416991E-03 5.3387474E-04 77 1.8198868E-05 3.5405453E-03 1.0487834E-03 78 4.2395291E-06 3.2966885E-03 1.2762320E-03 79 1.3069559E-06 1.5528923E-03 1.1010721E-03 80 -7.1143314E-08 2.7318855E-04 3.4675862E-04 81 9.8133408E-08 1.2641331E-05 -5.3474028E-04 82 -5.9700674E-08 -1.0620170E-07 -9.6269997E-04 83 2.7306272E-08 5.9464839E-07 -8.2628685E-04 84 -1.5648924E-08 -1.8205626E-07 -3.5422840E-04 85 6.8975169E-09 1.2633958E-07 -5.1061525E-05 86 -2.8139052E-09 -4.8992033E-08 -1.3309457E-06 87 8.4669520E-10 1.5369697E-08 1.6065377E-08 88 -1.3942598E-10 -2.5909232E-09 -6.2663771E-09 2P- 3P- -3.2282698E+00 -2.0994178E-01 ------------ ------------ *** Large-Component *** 1 -7.4120519E-10 1.3299785E-10 2 5.4275264E-09 -9.7379948E-10 3 -3.0085660E-10 5.4141419E-11 4 1.1679271E-08 -2.0955416E-09 5 5.9613426E-09 -1.0690508E-09 6 2.2446576E-08 -4.0277949E-09 7 2.2397133E-08 -4.0164980E-09 8 4.7155804E-08 -8.4629669E-09 9 6.1401081E-08 -1.1010034E-08 10 1.0648710E-07 -1.9113769E-08 11 1.5463293E-07 -2.7724219E-08 12 2.5088940E-07 -4.5042514E-08 13 3.8319966E-07 -6.8687378E-08 14 6.1418568E-07 -1.1030206E-07 15 9.7741380E-07 -1.7513903E-07 16 1.6136964E-06 -2.8991512E-07 17 2.7515169E-06 -4.9290873E-07 18 4.9592145E-06 -8.9117343E-07 19 9.5857363E-06 -1.7173698E-06 20 1.9985608E-05 -3.5911510E-06 21 4.5014877E-05 -8.0695731E-06 22 1.0762412E-04 -1.9335862E-05 23 2.6925347E-04 -4.8316336E-05 24 6.8917117E-04 -1.2388300E-04 25 1.7751535E-03 -3.1915464E-04 26 4.5038984E-03 -8.1167557E-04 27 1.1061286E-02 -1.9987489E-03 28 2.5883883E-02 -4.7058628E-03 29 5.6687621E-02 -1.0406903E-02 30 1.1092079E-01 -2.0642210E-02 31 1.8282858E-01 -3.4460412E-02 32 2.4652561E-01 -4.7041747E-02 33 2.6695099E-01 -5.3090430E-02 34 2.0762992E-01 -4.6078146E-02 35 9.3208366E-02 -5.7317904E-03 36 1.8968614E-02 8.4571769E-02 37 2.0792970E-03 2.0387035E-01 38 4.8979932E-04 3.0438386E-01 39 1.7223090E-04 3.1471675E-01 40 3.5121296E-05 1.9152416E-01 41 2.0323000E-05 4.7244854E-02 42 -5.2057519E-06 2.1003771E-03 43 2.5385399E-06 7.6918270E-05 44 -6.3563729E-07 -1.5532341E-05 *** Small-Component *** 45 3.3977253E-11 -5.4534792E-12 46 1.7246168E-10 -3.3326962E-11 47 2.3445013E-10 -3.6836212E-11 48 4.8224139E-10 -9.5633451E-11 49 7.9910880E-10 -1.2910243E-10 50 1.2835130E-09 -2.5142108E-10 51 2.2618795E-09 -3.7528599E-10 52 3.5582268E-09 -6.8182241E-10 53 6.3946852E-09 -1.0859795E-09 54 1.0475518E-08 -1.9657692E-09 55 1.9197316E-08 -3.3230928E-09 56 3.3247284E-08 -6.1354065E-09 57 6.2459998E-08 -1.0967948E-08 58 1.1409420E-07 -2.0806206E-08 59 2.1993160E-07 -3.8990950E-08 60 4.1926992E-07 -7.5888784E-08 61 8.2606796E-07 -1.4729615E-07 62 1.6225266E-06 -2.9243608E-07 63 3.2475025E-06 -5.8091904E-07 64 6.4968812E-06 -1.1684381E-06 65 1.3121860E-05 -2.3514272E-06 66 2.6469078E-05 -4.7563948E-06 67 5.3476714E-05 -9.5955225E-06 68 1.0725283E-04 -1.9280073E-05 69 2.1245188E-04 -3.8196215E-05 70 4.0982330E-04 -7.3857195E-05 71 7.6014900E-04 -1.3735679E-04 72 1.3382138E-03 -2.4329710E-04 73 2.2001433E-03 -4.0391337E-04 74 3.2279079E-03 -6.0072291E-04 75 3.9865839E-03 -7.5143500E-04 76 4.0261920E-03 -7.6830596E-04 77 3.2646799E-03 -6.4930825E-04 78 1.9009809E-03 -4.2194033E-04 79 6.3854950E-04 -3.9220585E-05 80 9.6880119E-05 4.3432323E-04 81 7.6800994E-06 7.8380008E-04 82 1.1652120E-06 8.7612513E-04 83 2.6924794E-07 6.7819871E-04 84 -8.5542976E-08 3.0900828E-04 85 3.1306143E-08 5.7065759E-05 86 -1.1962179E-07 1.9097808E-06 87 5.2249311E-08 4.7520921E-08 88 -6.6758520E-08 -1.8769231E-09 2P+ 3P+ -3.2109135E+00 -2.0940574E-01 ------------ ------------ *** Large-Component *** 1 6.5356673E-11 -1.1828856E-11 2 -8.2829895E-11 1.5122756E-11 3 2.2356045E-10 -4.0516603E-11 4 -6.5105039E-11 1.2205094E-11 5 4.9359452E-10 -8.9498771E-11 6 4.0895152E-10 -7.2355033E-11 7 1.6183998E-09 -2.9128759E-10 8 2.9993264E-09 -5.4017688E-10 9 7.6318504E-09 -1.3657213E-09 10 1.7254361E-08 -3.1130437E-09 11 4.1582268E-08 -7.4431279E-09 12 9.9063099E-08 -1.7852104E-08 13 2.3979266E-07 -4.2974066E-08 14 5.8250912E-07 -1.0485157E-07 15 1.4236161E-06 -2.5542421E-07 16 3.4923599E-06 -6.2808327E-07 17 8.5916868E-06 -1.5426627E-06 18 2.1177269E-05 -3.8073466E-06 19 5.2225118E-05 -9.3823527E-06 20 1.2867099E-04 -2.3135832E-05 21 3.1588060E-04 -5.6793574E-05 22 7.6956943E-04 -1.3849614E-04 23 1.8480497E-03 -3.3285577E-04 24 4.3335653E-03 -7.8200140E-04 25 9.8210431E-03 -1.7771153E-03 26 2.1331174E-02 -3.8797783E-03 27 4.3906356E-02 -8.0526676E-03 28 8.3158447E-02 -1.5430710E-02 29 1.3855778E-01 -2.6024133E-02 30 1.9694497E-01 -3.7383689E-02 31 2.3684667E-01 -4.5686288E-02 32 2.3295778E-01 -4.7876134E-02 33 1.6672584E-01 -3.7277929E-02 34 7.3051537E-02 2.0687733E-03 35 1.6502253E-02 7.8483949E-02 36 2.1916908E-03 1.7571238E-01 37 5.7091458E-04 2.6282300E-01 38 1.9189406E-04 2.9352459E-01 39 6.9561396E-05 2.2493571E-01 40 2.1566369E-05 9.4803229E-02 41 3.5632614E-06 1.4599649E-02 42 -2.5305802E-08 4.3203686E-04 43 3.8979222E-08 -1.7825116E-05 44 -6.9719377E-09 5.4669114E-06 *** Small-Component *** 45 5.0743781E-10 -9.0620147E-11 46 -3.6102752E-10 6.2746407E-11 47 1.2073573E-09 -2.1199462E-10 48 3.0882060E-10 -6.4182443E-11 49 2.4019209E-09 -4.1796069E-10 50 3.1242739E-09 -5.8103414E-10 51 7.1580440E-09 -1.2577431E-09 52 1.2870483E-08 -2.3510411E-09 53 2.5347660E-08 -4.4999226E-09 54 4.8217500E-08 -8.7343856E-09 55 9.2865281E-08 -1.6584440E-08 56 1.7811720E-07 -3.2129299E-08 57 3.4197783E-07 -6.1251813E-08 58 6.5648119E-07 -1.1817993E-07 59 1.2597093E-06 -2.2596597E-07 60 2.4171827E-06 -4.3470124E-07 61 4.6348291E-06 -8.3208186E-07 62 8.8810487E-06 -1.5965271E-06 63 1.6989817E-05 -3.0519264E-06 64 3.2418800E-05 -5.8285021E-06 65 6.1558132E-05 -1.1066687E-05 66 1.1588283E-04 -2.0852906E-05 67 2.1485576E-04 -3.8694428E-05 68 3.8874605E-04 -7.0143751E-05 69 6.7943539E-04 -1.2293303E-04 70 1.1376427E-03 -2.0690058E-04 71 1.8046377E-03 -3.3095417E-04 72 2.6335503E-03 -4.8864091E-04 73 3.3803440E-03 -6.3486107E-04 74 3.7009718E-03 -7.0247127E-04 75 3.4280764E-03 -6.6121922E-04 76 2.5969316E-03 -5.3367445E-04 77 1.4314587E-03 -3.2003922E-04 78 4.8304864E-04 1.3669813E-05 79 8.4039897E-05 3.9965066E-04 80 8.5959351E-06 6.8910832E-04 81 1.7244907E-06 7.9383487E-04 82 4.4638029E-07 6.8279728E-04 83 1.2463277E-07 4.0298204E-04 84 2.9750658E-08 1.3080669E-04 85 3.7898602E-09 1.5514202E-05 86 -2.2566025E-11 3.5356770E-07 87 2.5524207E-11 -1.1232680E-08 88 -3.7226087E-12 2.6547892E-09 RADIAL MOMENTS Sym Orb S+ 1 3.24402E+02 1.26444E+01 1.19913E-01 1.93614E-02 3.94642E-03 9.75672E-04 2 2.32079E+01 2.36009E+00 6.18240E-01 4.56422E-01 3.91017E-01 3.84138E-01 3 1.38202E+00 5.08165E-01 2.59412E+00 7.86044E+00 2.73332E+01 1.08147E+02 P- 1 7.00818E+00 2.21445E+00 5.98743E-01 4.52870E-01 4.17949E-01 4.58625E-01 2 3.12946E-01 3.79724E-01 3.43135E+00 1.39883E+01 6.63705E+01 3.61613E+02 P+ 1 6.91654E+00 2.20472E+00 6.00818E-01 4.55864E-01 4.21976E-01 4.64415E-01 2 3.10172E-01 3.78866E-01 3.43833E+00 1.40440E+01 6.67583E+01 3.64378E+02 ********************************************************************************************* ********************************************************************************************* Si [Ne]3s(2)3p(2) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 14.0 Atomic Mass = 28.0 Nuclear Radius = 7.583792E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.06666667 0.0 2.0 0.0 0.0 0.0 0.0 0.0 2 0.53333333 0.0 1.0 1.0 0.0 0.0 0.0 0.0 3 0.40000000 0.0 0.0 2.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -2.89461337743903E+02 Mass Energy = -2.89460950551549E+02 Kinetic Energy = 5.80182097775380E+02 Potential Energy = -5.80182484967734E+02 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+ -6.9000138E+01 -6.1899184E+00 -5.4550539E-01 ------------ ------------ ------------ *** Large-Component *** 1 2.8780994E-08 -7.6916062E-09 1.9745767E-09 2 5.4964945E-08 -1.4699689E-08 3.7713501E-09 3 5.1893013E-08 -1.3861351E-08 3.5622366E-09 4 1.6493633E-07 -4.4123757E-08 1.1316722E-08 5 1.7579542E-07 -4.6970954E-08 1.2072490E-08 6 4.0367796E-07 -1.0803292E-07 2.7702939E-08 7 5.6715599E-07 -1.5159726E-07 3.8958985E-08 8 1.0865985E-06 -2.9091464E-07 7.4598440E-08 9 1.7795217E-06 -4.7584840E-07 1.2227573E-07 10 3.2731854E-06 -8.7666808E-07 2.2482210E-07 11 5.8153988E-06 -1.5557160E-06 3.9973162E-07 12 1.0832863E-05 -2.9024000E-06 7.4440598E-07 13 2.0216982E-05 -5.4107199E-06 1.3901558E-06 14 3.8606457E-05 -1.0346845E-05 2.6540936E-06 15 7.4395190E-05 -1.9920105E-05 5.1176117E-06 16 1.4518911E-04 -3.8927432E-05 9.9868559E-06 17 2.8555818E-04 -7.6517671E-05 1.9656768E-05 18 5.6555924E-04 -1.5177338E-04 3.8944940E-05 19 1.1251663E-03 -3.0201087E-04 7.7586257E-05 20 2.2441325E-03 -6.0385298E-04 1.5499839E-04 21 4.4761649E-03 -1.2073080E-03 3.1024851E-04 22 8.8964290E-03 -2.4138009E-03 6.2005393E-04 23 1.7526061E-02 -4.7970895E-03 1.2341186E-03 24 3.3910497E-02 -9.4385776E-03 2.4297928E-03 25 6.3491059E-02 -1.8167531E-02 4.6906802E-03 26 1.1226382E-01 -3.3730618E-02 8.7385755E-03 27 1.8044601E-01 -5.8928650E-02 1.5383933E-02 28 2.4689502E-01 -9.3505303E-02 2.4708486E-02 29 2.5525588E-01 -1.2357939E-01 3.3409959E-02 30 1.6507243E-01 -1.0733637E-01 2.9882479E-02 31 5.1842444E-02 4.2839964E-03 -1.6170570E-03 32 6.3744737E-03 1.9657244E-01 -6.1748272E-02 33 1.1511102E-03 3.7904308E-01 -1.3670785E-01 34 3.4045720E-04 3.7602009E-01 -2.0426827E-01 35 9.2892678E-05 1.6397854E-01 -1.6649341E-01 36 -1.0916926E-05 2.2462171E-02 4.8044560E-02 37 2.2715794E-06 1.2325950E-03 3.0414553E-01 38 -8.8903607E-06 1.4070494E-04 4.2738438E-01 39 1.9452754E-06 2.5225789E-04 3.2097883E-01 40 -2.8100570E-06 -4.8752990E-05 1.0199381E-01 41 1.4061298E-06 5.6006933E-05 7.9170989E-03 42 -7.8006521E-07 -2.7687243E-05 3.0598348E-04 43 3.1352336E-07 1.1235793E-05 -7.3359728E-05 44 -6.9131072E-08 -2.4845904E-06 1.5206006E-05 *** Small-Component *** 45 -8.2646755E-08 2.2114590E-08 -5.6667103E-09 46 6.7851844E-07 -1.8144678E-07 4.6533150E-08 47 1.7395390E-07 -4.6230268E-08 1.1954801E-08 48 1.3389176E-06 -3.5829574E-07 9.1802710E-08 49 1.2570740E-06 -3.3521747E-07 8.6292735E-08 50 2.6872782E-06 -7.1927400E-07 1.8424013E-07 51 3.6279430E-06 -9.6802662E-07 2.4899415E-07 52 6.0053170E-06 -1.6071176E-06 4.1175035E-07 53 8.9284507E-06 -2.3831812E-06 6.1271572E-07 54 1.3917201E-05 -3.7236064E-06 9.5431462E-07 55 2.1161272E-05 -5.6499509E-06 1.4521039E-06 56 3.2515308E-05 -8.6980215E-06 2.2298542E-06 57 4.9680037E-05 -1.3267819E-05 3.4090767E-06 58 7.6065347E-05 -2.0346329E-05 5.2173461E-06 59 1.1631497E-04 -3.1074142E-05 7.9826820E-06 60 1.7788301E-04 -4.7588441E-05 1.2205596E-05 61 2.7189998E-04 -7.2686429E-05 1.8670110E-05 62 4.1531886E-04 -1.1119619E-04 2.8526313E-05 63 6.3371401E-04 -1.6969263E-04 4.3586595E-05 64 9.6493055E-04 -2.5903403E-04 6.6475566E-05 65 1.4642727E-03 -3.9401511E-04 1.0123414E-04 66 2.2080603E-03 -5.9772168E-04 1.5351221E-04 67 3.2934752E-03 -8.9944292E-04 2.3135360E-04 68 4.8169640E-03 -1.3378575E-03 3.4434678E-04 69 6.8088828E-03 -1.9443181E-03 5.0192294E-04 70 9.0803505E-03 -2.7229942E-03 7.0533653E-04 71 1.0999946E-02 -3.5857184E-03 9.3595794E-04 72 1.1337290E-02 -4.2862542E-03 1.1324832E-03 73 8.8258521E-03 -4.2660209E-03 1.1532064E-03 74 4.2963170E-03 -2.7898537E-03 7.7665625E-04 75 1.0154086E-03 8.2687530E-05 -3.1237824E-05 76 9.3934046E-05 2.8916463E-03 -9.0820260E-04 77 1.2754320E-05 4.1963993E-03 -1.5132946E-03 78 2.8387294E-06 3.1326420E-03 -1.7015313E-03 79 5.8194478E-07 1.0279601E-03 -1.0435983E-03 80 -5.1105024E-08 1.0595408E-04 2.2656689E-04 81 7.7252727E-09 4.3747358E-06 1.0793270E-03 82 -2.3520142E-08 3.7569785E-07 1.1412146E-03 83 3.7529496E-09 5.0689938E-07 6.4491091E-04 84 -4.1504880E-09 -7.3739495E-08 1.5419522E-04 85 1.5353858E-09 6.3729221E-08 9.0061088E-06 86 -6.2302284E-10 -2.3696767E-08 2.6190675E-07 87 1.7755551E-10 7.2288552E-09 -4.7255257E-08 88 -2.6557436E-11 -1.2009316E-09 7.3722995E-09 2P- 3P- -4.2778419E+00 -2.7908967E-01 ------------ ------------ *** Large-Component *** 1 -1.0921301E-09 2.3159506E-10 2 7.4268240E-09 -1.5750329E-09 3 -4.2629990E-10 9.0096463E-11 4 1.5949424E-08 -3.3820722E-09 5 8.1806311E-09 -1.7362885E-09 6 3.0686788E-08 -6.5062110E-09 7 3.0680530E-08 -6.5109081E-09 8 6.4526126E-08 -1.3678414E-08 9 8.4035325E-08 -1.7836183E-08 10 1.4578029E-07 -3.0894530E-08 11 2.1153218E-07 -4.4909415E-08 12 3.4358643E-07 -7.2787906E-08 13 5.2407323E-07 -1.1130920E-07 14 8.4154077E-07 -1.7819468E-07 15 1.3366880E-06 -2.8404963E-07 16 2.2126231E-06 -4.6829212E-07 17 3.7632857E-06 -8.0010504E-07 18 6.8025359E-06 -1.4394343E-06 19 1.3107797E-05 -2.7871815E-06 20 2.7385864E-05 -5.7978505E-06 21 6.1475151E-05 -1.3067702E-05 22 1.4703204E-04 -3.1164887E-05 23 3.6648895E-04 -7.7905718E-05 24 9.3584039E-04 -1.9873598E-04 25 2.3954782E-03 -5.1008877E-04 26 6.0322852E-03 -1.2863479E-03 27 1.4654121E-02 -3.1407545E-03 28 3.3847770E-02 -7.3081298E-03 29 7.2373901E-02 -1.5838856E-02 30 1.3571336E-01 -3.0166941E-02 31 2.1131840E-01 -4.7704434E-02 32 2.6744926E-01 -6.1637030E-02 33 2.5955025E-01 -6.4485578E-02 34 1.6083973E-01 -3.6444923E-02 35 4.9825017E-02 5.1354458E-02 36 6.6271488E-03 1.8047333E-01 37 9.3204966E-04 2.8862822E-01 38 3.8650256E-04 3.1731258E-01 39 1.2412382E-04 2.2972282E-01 40 6.4702164E-05 8.4346219E-02 41 -7.1088861E-06 9.1104937E-03 42 7.1494864E-06 2.2136570E-04 43 -3.1803764E-06 -6.0132499E-05 44 8.0362527E-07 1.6471714E-05 *** Small-Component *** 45 3.9457018E-11 -9.9844464E-12 46 2.7263307E-10 -5.1846230E-11 47 2.9864560E-10 -7.6400029E-11 48 7.7400867E-10 -1.4138940E-10 49 1.0552806E-09 -2.5945883E-10 50 2.0241416E-09 -3.7647453E-10 51 3.0496062E-09 -7.2310637E-10 52 5.4567729E-09 -1.0488466E-09 53 8.7341153E-09 -2.0059516E-09 54 1.5606192E-08 -3.0941040E-09 55 2.6402245E-08 -5.9043373E-09 56 4.8238196E-08 -9.8046640E-09 57 8.6081846E-08 -1.8859986E-08 58 1.6201198E-07 -3.3524029E-08 59 3.0281119E-07 -6.5416348E-08 60 5.8609459E-07 -1.2267130E-07 61 1.1347393E-06 -2.4304534E-07 62 2.2445298E-06 -4.7289984E-07 63 4.4495280E-06 -9.4856631E-07 64 8.9267864E-06 -1.8875903E-06 65 1.7931351E-05 -3.8141322E-06 66 3.6184996E-05 -7.6678919E-06 67 7.2802061E-05 -1.5477714E-05 68 1.4566573E-04 -3.0932431E-05 69 2.8671439E-04 -6.1053620E-05 70 5.4892576E-04 -1.1705412E-04 71 1.0070699E-03 -2.1584164E-04 72 1.7499538E-03 -3.7783687E-04 73 2.8089480E-03 -6.1474247E-04 74 3.9493612E-03 -8.7791018E-04 75 4.6076893E-03 -1.0402208E-03 76 4.3677206E-03 -1.0066573E-03 77 3.1738762E-03 -7.8864233E-04 78 1.4721392E-03 -3.3365866E-04 79 3.4084586E-04 3.5232232E-04 80 3.3410278E-05 9.2678467E-04 81 3.2143476E-06 1.1096582E-03 82 8.2532720E-07 9.1334595E-04 83 1.4771950E-07 4.9504723E-04 84 -6.2581559E-08 1.3609675E-04 85 -6.8251957E-10 1.1003664E-05 86 -1.2847850E-07 2.1352316E-07 87 5.7182214E-08 -4.6575253E-08 88 -7.7618289E-08 1.6060038E-08 2P+ 3P+ -4.2527059E+00 -2.7794244E-01 ------------ ------------ *** Large-Component *** 1 9.4786055E-11 -1.9980578E-11 2 -1.2126830E-10 2.4989401E-11 3 3.2523197E-10 -6.7089186E-11 4 -1.0338782E-10 1.8156742E-11 5 7.1723220E-10 -1.4570557E-10 6 5.4579128E-10 -1.2635401E-10 7 2.3190840E-09 -4.7590673E-10 8 4.1042454E-09 -8.9783308E-10 9 1.0747769E-08 -2.2375449E-09 10 2.3666331E-08 -5.0972308E-09 11 5.7821437E-08 -1.2153503E-08 12 1.3573461E-07 -2.9022008E-08 13 3.3071133E-07 -6.9858976E-08 14 7.9684722E-07 -1.6977515E-07 15 1.9532361E-06 -4.1364482E-07 16 4.7698828E-06 -1.0145458E-06 17 1.1748006E-05 -2.4912989E-06 18 2.8877803E-05 -6.1378664E-06 19 7.1213744E-05 -1.5115844E-05 20 1.7504692E-04 -3.7207480E-05 21 4.2905724E-04 -9.1176440E-05 22 1.0413283E-03 -2.2160048E-04 23 2.4883259E-03 -5.3007238E-04 24 5.7901946E-03 -1.2367162E-03 25 1.3002199E-02 -2.7876223E-03 26 2.7910931E-02 -6.0268344E-03 27 5.6372757E-02 -1.2306672E-02 28 1.0318115E-01 -2.2849270E-02 29 1.6388656E-01 -3.6802772E-02 30 2.2079471E-01 -5.0274566E-02 31 2.4823034E-01 -5.8539695E-02 32 2.1429502E-01 -5.4893439E-02 33 1.2075727E-01 -2.0947590E-02 34 3.7202687E-02 5.9034533E-02 35 5.7110689E-03 1.6512444E-01 36 9.7701588E-04 2.5480269E-01 37 3.8150702E-04 2.8899239E-01 38 1.7149069E-04 2.3874019E-01 39 7.1130374E-05 1.2258383E-01 40 1.5485356E-05 2.8663593E-02 41 1.2143905E-06 1.7121163E-03 42 -1.2977089E-07 2.8598466E-05 43 5.5433609E-08 -5.1076051E-06 44 -1.3609730E-08 7.8891762E-07 *** Small-Component *** 45 6.9782656E-10 -1.4659858E-10 46 -5.1410305E-10 1.0302535E-10 47 1.6976723E-09 -3.4637688E-10 48 3.3179700E-10 -9.5358003E-11 49 3.4192287E-09 -6.8669449E-10 50 4.0552017E-09 -9.1792245E-10 51 1.0060483E-08 -2.0551685E-09 52 1.7151069E-08 -3.7512334E-09 53 3.5135330E-08 -7.3070506E-09 54 6.5008242E-08 -1.4003451E-08 55 1.2768365E-07 -2.6826393E-08 56 2.4150265E-07 -5.1637529E-08 57 4.6818288E-07 -9.8874477E-08 58 8.9246329E-07 -1.9013488E-07 59 1.7205847E-06 -3.6430302E-07 60 3.2896025E-06 -6.9961694E-07 61 6.3210535E-06 -1.3402293E-06 62 1.2086572E-05 -2.5686216E-06 63 2.3134672E-05 -4.9098267E-06 64 4.4058914E-05 -9.3637686E-06 65 8.3556767E-05 -1.7753680E-05 66 1.5673410E-04 -3.3349502E-05 67 2.8921498E-04 -6.1601736E-05 68 5.1933273E-04 -1.1090972E-04 69 8.9944580E-04 -1.9281510E-04 70 1.4885249E-03 -3.2138225E-04 71 2.3170566E-03 -5.0578028E-04 72 3.2677200E-03 -7.2356172E-04 73 3.9983545E-03 -8.9780546E-04 74 4.1492249E-03 -9.4469988E-04 75 3.5929284E-03 -8.4724827E-04 76 2.3889621E-03 -6.1190465E-04 77 1.0368197E-03 -1.7985534E-04 78 2.4600737E-04 3.9031457E-04 79 2.9084955E-05 8.4084275E-04 80 3.8318785E-06 9.9928869E-04 81 1.1523708E-06 8.7287985E-04 82 3.9891071E-07 5.5535913E-04 83 1.2744449E-07 2.1961468E-04 84 2.1360182E-08 3.9549282E-05 85 1.2926379E-09 1.8193610E-06 86 -1.0612434E-10 2.3407424E-08 87 3.4296435E-11 -3.2193017E-09 88 -6.1015443E-12 3.8215385E-10 RADIAL MOMENTS Sym Orb S+ 1 3.78165E+02 1.36504E+01 1.11058E-01 1.66037E-02 3.13274E-03 7.16629E-04 2 2.82737E+01 2.60479E+00 5.61039E-01 3.74867E-01 2.89735E-01 2.56090E-01 3 2.04419E+00 6.06135E-01 2.19887E+00 5.63467E+00 1.65198E+01 5.50041E+01 P- 1 8.65455E+00 2.46858E+00 5.33563E-01 3.57457E-01 2.90678E-01 2.79875E-01 2 5.00201E-01 4.74807E-01 2.78347E+00 9.22739E+00 3.56852E+01 1.59053E+02 P+ 1 8.52321E+00 2.45616E+00 5.35640E-01 3.60094E-01 2.93787E-01 2.83782E-01 2 4.94325E-01 4.73357E-01 2.79105E+00 9.27733E+00 3.59729E+01 1.60753E+02 ********************************************************************************************* ********************************************************************************************* P [Ne]3s(2)3p(3) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 15.0 Atomic Mass = 31.0 Nuclear Radius = 7.797518E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.20000000 0.0 2.0 1.0 0.0 0.0 0.0 0.0 2 0.60000000 0.0 1.0 2.0 0.0 0.0 0.0 0.0 3 0.20000000 0.0 0.0 3.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -3.41494668547431E+02 Mass Energy = -3.41494123221430E+02 Kinetic Energy = 6.84690247538416E+02 Potential Energy = -6.84690792864418E+02 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+ -8.0230197E+01 -7.5664573E+00 -7.0945806E-01 ------------ ------------ ------------ *** Large-Component *** 1 2.8722321E-08 -7.8366324E-09 2.1605364E-09 2 8.4047026E-08 -2.2940015E-08 6.3259160E-09 3 4.4420529E-08 -1.2121494E-08 3.3402091E-09 4 2.3304880E-07 -6.3617452E-08 1.7545287E-08 5 1.9415690E-07 -5.3005064E-08 1.4607560E-08 6 5.3483318E-07 -1.4604085E-07 4.0282554E-08 7 6.8042306E-07 -1.8581838E-07 5.1213289E-08 8 1.3806714E-06 -3.7716560E-07 1.0404508E-07 9 2.1750545E-06 -5.9421753E-07 1.6377905E-07 10 4.0605711E-06 -1.1097847E-06 3.0616704E-07 11 7.1006551E-06 -1.9407038E-06 5.3492751E-07 12 1.3244667E-05 -3.6215454E-06 9.9913821E-07 13 2.4531848E-05 -6.7078347E-06 1.8490542E-06 14 4.6751284E-05 -1.2789051E-05 3.5283315E-06 15 8.9707564E-05 -2.4541046E-05 6.7655020E-06 16 1.7467916E-04 -4.7810989E-05 1.3190375E-05 17 3.4262923E-04 -9.3805624E-05 2.5863596E-05 18 6.7733385E-04 -1.8560400E-04 5.1207851E-05 19 1.3448022E-03 -3.6888383E-04 1.0172879E-04 20 2.6774299E-03 -7.3601787E-04 2.0311242E-04 21 5.3283280E-03 -1.4697303E-03 4.0552802E-04 22 1.0560240E-02 -2.9312226E-03 8.0955109E-04 23 2.0711744E-02 -5.8107811E-03 1.6057321E-03 24 3.9795406E-02 -1.1377774E-02 3.1503509E-03 25 7.3643151E-02 -2.1748501E-02 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2.3706776E-01 -6.0340230E-02 32 2.7997461E-01 -7.4016308E-02 33 2.3551811E-01 -6.6740842E-02 34 1.1235819E-01 -2.6997844E-03 35 2.4102530E-02 1.2629326E-01 36 2.6310161E-03 2.5536901E-01 37 6.7135817E-04 3.1689127E-01 38 3.4657064E-04 2.7551264E-01 39 1.1793485E-04 1.4596960E-01 40 4.3870757E-05 3.3067441E-02 41 -7.9567023E-06 1.5590318E-03 42 5.3820398E-06 3.0291600E-05 43 -2.3632659E-06 -5.8487597E-06 44 5.8821982E-07 5.7025096E-07 *** Small-Component *** 45 2.9524399E-11 -9.6063145E-12 46 4.1359916E-10 -8.7876446E-11 47 3.6166990E-10 -1.0670481E-10 48 1.1747400E-09 -2.4011438E-10 49 1.3652216E-09 -3.8044134E-10 50 3.0301477E-09 -6.2919516E-10 51 4.0387583E-09 -1.0773318E-09 52 8.0073284E-09 -1.7140929E-09 53 1.1698830E-08 -3.0107315E-09 54 2.2404150E-08 -4.9382848E-09 55 3.5532660E-08 -8.8808047E-09 56 6.7789149E-08 -1.5313289E-08 57 1.1589875E-07 -2.8329604E-08 58 2.2351915E-07 -5.1416836E-08 59 4.0686227E-07 -9.7958030E-08 60 7.9732468E-07 -1.8558759E-07 61 1.5201620E-06 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-1.6965029E-10 4.0603525E-11 3 4.5241495E-10 -1.0823230E-10 4 -1.4166838E-10 3.6274602E-11 5 9.8197650E-10 -2.3720434E-10 6 7.6553019E-10 -1.7085797E-10 7 3.1292413E-09 -7.5741182E-10 8 5.6542202E-09 -1.3021203E-09 9 1.4416768E-08 -3.4644077E-09 10 3.2192726E-08 -7.4988303E-09 11 7.7341671E-08 -1.8448870E-08 12 1.8295349E-07 -4.2894283E-08 13 4.4139807E-07 -1.0480947E-07 14 1.0674968E-06 -2.5117060E-07 15 2.6021242E-06 -6.1633764E-07 16 6.3644463E-06 -1.5004255E-06 17 1.5624683E-05 -3.6963887E-06 18 3.8420149E-05 -9.0685473E-06 19 9.4529233E-05 -2.2356265E-05 20 2.3216593E-04 -5.4862434E-05 21 5.6745739E-04 -1.3430288E-04 22 1.3728832E-03 -3.2508553E-04 23 3.2620492E-03 -7.7420827E-04 24 7.5360306E-03 -1.7934534E-03 25 1.6764954E-02 -4.0119129E-03 26 3.5550853E-02 -8.5826699E-03 27 7.0251313E-02 -1.7196105E-02 28 1.2400079E-01 -3.0845117E-02 29 1.8793728E-01 -4.7503149E-02 30 2.4027792E-01 -6.1991978E-02 31 2.4840388E-01 -6.7982096E-02 32 1.8169759E-01 -4.9577431E-02 33 7.8670346E-02 1.8669275E-02 34 1.7280842E-02 1.2884250E-01 35 2.2624874E-03 2.3197980E-01 36 6.9895762E-04 2.8456118E-01 37 3.2250713E-04 2.6247955E-01 38 1.7387386E-04 1.6764496E-01 39 4.8065676E-05 5.9372283E-02 40 1.1408039E-05 7.7486080E-03 41 -2.5515883E-06 2.1746960E-04 42 1.4635037E-06 -2.2397250E-05 43 -5.9486731E-07 1.0818608E-05 44 1.3485125E-07 -2.6655201E-06 *** Small-Component *** 45 9.2018591E-10 -2.1981176E-10 46 -6.5446284E-10 1.6465125E-10 47 2.1941263E-09 -5.4139109E-10 48 5.5264862E-10 -8.8865708E-11 49 4.3751613E-09 -1.0985807E-09 50 5.6433730E-09 -1.2367661E-09 51 1.3024512E-08 -3.2112479E-09 52 2.3290551E-08 -5.3119891E-09 53 4.6042834E-08 -1.1130413E-08 54 8.7319485E-08 -2.0269272E-08 55 1.6847821E-07 -4.0261904E-08 56 3.2260964E-07 -7.5537270E-08 57 6.1987038E-07 -1.4725874E-07 58 1.1887601E-06 -2.7954645E-07 59 2.2814745E-06 -5.4040310E-07 60 4.3743704E-06 -1.0309495E-06 61 8.3848140E-06 -1.9833792E-06 62 1.6049931E-05 -3.7875412E-06 63 3.0666258E-05 -7.2513832E-06 64 5.8379095E-05 -1.3792772E-05 65 1.1043633E-04 -2.6132991E-05 66 2.0654969E-04 -4.8900498E-05 67 3.7904552E-04 -8.9947226E-05 68 6.7582449E-04 -1.6080992E-04 69 1.1596671E-03 -2.7747056E-04 70 1.8959510E-03 -4.5765319E-04 71 2.8875487E-03 -7.0671914E-04 72 3.9271628E-03 -9.7676313E-04 73 4.5852118E-03 -1.1588399E-03 74 4.5154622E-03 -1.1648802E-03 75 3.5955621E-03 -9.8391863E-04 76 2.0256438E-03 -5.5266858E-04 77 6.7548526E-04 1.6024356E-04 78 1.1427508E-04 8.5187653E-04 79 1.1522155E-05 1.1812888E-03 80 2.7414171E-06 1.1159996E-03 81 9.7406215E-07 7.9280188E-04 82 4.0451328E-07 3.8997782E-04 83 8.6082921E-08 1.0636844E-04 84 1.5760481E-08 1.0691361E-05 85 -2.7253160E-09 2.3108728E-07 86 1.2066871E-09 -1.8329361E-08 87 -3.7907948E-10 6.8180359E-09 88 6.6326595E-11 -1.2928278E-09 RADIAL MOMENTS Sym Orb S+ 1 4.36271E+02 1.46591E+01 1.03405E-01 1.43912E-02 2.52697E-03 5.37752E-04 2 3.38623E+01 2.85007E+00 5.13626E-01 3.13581E-01 2.20943E-01 1.77679E-01 3 2.79326E+00 6.99497E-01 1.92237E+00 4.30130E+00 1.09885E+01 3.18360E+01 P- 1 1.04716E+01 2.72162E+00 4.81582E-01 2.89910E-01 2.11051E-01 1.81402E-01 2 7.14864E-01 5.64747E-01 2.36356E+00 6.66593E+00 2.19658E+01 8.36321E+01 P+ 1 1.02886E+01 2.70601E+00 4.83691E-01 2.92305E-01 2.13571E-01 1.84222E-01 2 7.04371E-01 5.62555E-01 2.37171E+00 6.71197E+00 2.21940E+01 8.47945E+01 ********************************************************************************************* ********************************************************************************************* S [Ne]3s(2)3p(4) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 16.0 Atomic Mass = 32.0 Nuclear Radius = 7.865682E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 2.0 2.0 0.0 0.0 0.0 0.0 2 0.53333333 0.0 1.0 3.0 0.0 0.0 0.0 0.0 3 0.06666667 0.0 0.0 4.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -3.98597930024560E+02 Mass Energy = -3.98597199246589E+02 Kinetic Energy = 7.99448731269594E+02 Potential Energy = -7.99449462047565E+02 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 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-3.1309397E-05 20 3.0132222E-04 -7.6736860E-05 21 7.3399346E-04 -1.8739311E-04 22 1.7705057E-03 -4.5211368E-04 23 4.1816205E-03 -1.0712210E-03 24 9.5933433E-03 -2.4654578E-03 25 2.1140034E-02 -5.4719590E-03 26 4.4237378E-02 -1.1574436E-02 27 8.5304738E-02 -2.2685739E-02 28 1.4504887E-01 -3.9263498E-02 29 2.1011113E-01 -5.7929869E-02 30 2.5407992E-01 -7.2395883E-02 31 2.3618440E-01 -7.1796290E-02 32 1.4279634E-01 -2.8603354E-02 33 4.7312377E-02 7.2740082E-02 34 7.8046115E-03 1.9122947E-01 35 1.2757543E-03 2.7003312E-01 36 5.9270956E-04 2.8057322E-01 37 3.0901300E-04 2.1693322E-01 38 1.4672317E-04 1.0864268E-01 39 2.9615328E-05 2.6648071E-02 40 5.2905885E-06 1.9033401E-03 41 -1.7851792E-06 4.0020761E-05 42 9.8737797E-07 -1.0541245E-05 43 -4.1069088E-07 3.6831412E-06 44 9.6042532E-08 -7.3370801E-07 *** Small-Component *** 45 1.1818024E-09 -3.0750233E-10 46 -7.8818711E-10 2.2743464E-10 47 2.7109622E-09 -7.5162475E-10 48 9.7792848E-10 -1.3878924E-10 49 5.2889559E-09 -1.5192281E-09 50 7.9378790E-09 -1.7666601E-09 51 1.6109434E-08 -4.4588308E-09 52 3.1463265E-08 -7.5120541E-09 53 5.8310170E-08 -1.5521197E-08 54 1.1574524E-07 -2.8536303E-08 55 2.1619593E-07 -5.6282899E-08 56 4.2351222E-07 -1.0610089E-07 57 8.0063957E-07 -2.0609032E-07 58 1.5527492E-06 -3.9213954E-07 59 2.9557492E-06 -7.5659600E-07 60 5.6979182E-06 -1.4448569E-06 61 1.0874920E-05 -2.7764127E-06 62 2.0864941E-05 -5.3028187E-06 63 3.9757222E-05 -1.0141146E-05 64 7.5697885E-05 -1.9273085E-05 65 1.4275538E-04 -3.6438640E-05 66 2.6626441E-04 -6.7978100E-05 67 4.8578042E-04 -1.2441908E-04 68 8.6021393E-04 -2.2102869E-04 69 1.4622265E-03 -3.7841695E-04 70 2.3592078E-03 -6.1716166E-04 71 3.5063697E-03 -9.3232416E-04 72 4.5938768E-03 -1.2433444E-03 73 5.1263156E-03 -1.4131994E-03 74 4.7749912E-03 -1.3603858E-03 75 3.4188356E-03 -1.0391486E-03 76 1.5920224E-03 -3.1889984E-04 77 4.0625130E-04 6.2443784E-04 78 5.1611758E-05 1.2643775E-03 79 6.4968822E-06 1.3750700E-03 80 2.3246783E-06 1.1003627E-03 81 9.3330360E-07 6.5523391E-04 82 3.4135183E-07 2.5272651E-04 83 5.3030373E-08 4.7741491E-05 84 7.3179158E-09 2.6261830E-06 85 -1.9087898E-09 4.2531861E-08 86 8.1446675E-10 -8.6292709E-09 87 -2.6167421E-10 2.3224567E-09 88 4.7422391E-11 -3.5637093E-10 RADIAL MOMENTS Sym Orb S+ 1 4.98781E+02 1.56706E+01 9.67251E-02 1.25897E-02 2.06694E-03 4.11116E-04 2 3.99784E+01 3.09585E+00 4.73665E-01 2.66307E-01 1.72485E-01 1.27331E-01 3 3.63337E+00 7.90315E-01 1.71408E+00 3.41726E+00 7.76713E+00 1.99997E+01 P- 1 1.24617E+01 2.97403E+00 4.39051E-01 2.40152E-01 1.58412E-01 1.23122E-01 2 9.57005E-01 6.51731E-01 2.06324E+00 5.08719E+00 1.46724E+01 4.89873E+01 P+ 1 1.22129E+01 2.95468E+00 4.41210E-01 2.42373E-01 1.60523E-01 1.25256E-01 2 9.40030E-01 6.48629E-01 2.07192E+00 5.13040E+00 1.48613E+01 4.98372E+01 ********************************************************************************************* ********************************************************************************************* Cl [Ne]3s(2)3p(5) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 17.0 Atomic Mass = 35.0 Nuclear Radius = 8.062015E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.33333333 0.0 1.0 4.0 0.0 0.0 0.0 0.0 2 0.66666667 0.0 2.0 3.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -4.60938383833194E+02 Mass Energy = -4.60937390967053E+02 Kinetic Energy = 9.24810191224731E+02 Potential Energy = -9.24811184090872E+02 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+ -1.0529112E+02 -1.0675917E+01 -1.0795929E+00 ------------ ------------ ------------ *** Large-Component *** 1 3.0807910E-08 -8.6918444E-09 -2.6296543E-09 2 1.5393990E-07 -4.3421883E-08 -1.3143269E-08 3 3.3074102E-08 -9.3671746E-09 -2.8276763E-09 4 3.9854554E-07 -1.1239675E-07 -3.4028900E-08 5 2.5095875E-07 -7.0980189E-08 -2.1455031E-08 6 8.5857871E-07 -2.4213599E-07 -7.3325842E-08 7 9.7603687E-07 -2.7604488E-07 -8.3465286E-08 8 2.1106672E-06 -5.9543437E-07 -1.8034721E-07 9 3.1692661E-06 -8.9666357E-07 -2.7115027E-07 10 6.0021333E-06 -1.6941598E-06 -5.1318581E-07 11 1.0263434E-05 -2.9051961E-06 -8.7861754E-07 12 1.9115678E-05 -5.3991128E-06 -1.6355339E-06 13 3.4975549E-05 -9.9051040E-06 -2.9959526E-06 14 6.6311527E-05 -1.8742792E-05 -5.6776457E-06 15 1.2627669E-04 -3.5780163E-05 -1.0823855E-05 16 2.4468894E-04 -6.9223963E-05 -2.0969248E-05 17 4.7750204E-04 -1.3541844E-04 -4.0973385E-05 18 9.4022739E-04 -2.6644543E-04 -8.0715317E-05 19 1.8592985E-03 -5.2852972E-04 -1.5996945E-04 20 3.6874979E-03 -1.0495213E-03 -3.1803349E-04 21 7.3039797E-03 -2.0911127E-03 -6.3340346E-04 22 1.4385971E-02 -4.1471029E-03 -1.2581017E-03 23 2.7946446E-02 -8.1790577E-03 -2.4828351E-03 24 5.2879702E-02 -1.5843115E-02 -4.8237237E-03 25 9.5411424E-02 -2.9844346E-02 -9.1179007E-03 26 1.5876800E-01 -5.3360912E-02 -1.6428468E-02 27 2.3027604E-01 -8.7965882E-02 -2.7412024E-02 28 2.6303258E-01 -1.2446276E-01 -3.9689656E-02 29 1.9993561E-01 -1.2705799E-01 -4.1869361E-02 30 7.9803998E-02 -3.7019963E-02 -1.2511016E-02 31 1.2418164E-02 1.5872307E-01 5.9399479E-02 32 1.4746912E-03 3.8467982E-01 1.6955381E-01 33 3.0869909E-04 4.0953742E-01 2.7017035E-01 34 1.0750081E-04 1.7929386E-01 1.8000301E-01 35 -7.0491134E-05 2.6130151E-02 -1.2148815E-01 36 1.6075673E-05 2.1888565E-03 -3.8030602E-01 37 -3.7104207E-05 7.7179313E-04 -4.3055993E-01 38 1.5784041E-05 2.8097839E-04 -2.5753474E-01 39 -1.4712744E-05 6.1868699E-05 -6.2027163E-02 40 9.3000753E-06 2.1085866E-06 -3.6964916E-03 41 -5.8409315E-06 3.3376260E-06 -1.0024698E-04 42 3.1242592E-06 -2.0297342E-06 7.4467671E-06 43 -1.2557816E-06 8.7206684E-07 1.6028187E-06 44 2.7511002E-07 -1.8927101E-07 -9.2969437E-07 *** Small-Component *** 45 -2.1648738E-07 6.0964765E-08 1.8466924E-08 46 1.1043286E-06 -3.1108320E-07 -9.4212311E-08 47 2.7552272E-07 -7.8574790E-08 -2.3603880E-08 48 2.1740383E-06 -6.1158982E-07 -1.8538743E-07 49 2.0868028E-06 -5.9101919E-07 -1.7835483E-07 50 4.4172711E-06 -1.2421791E-06 -3.7662924E-07 51 6.0079049E-06 -1.6996357E-06 -5.1329059E-07 52 9.9189481E-06 -2.7902700E-06 -8.4582314E-07 53 1.4764369E-05 -4.1741564E-06 -1.2611461E-06 54 2.2997285E-05 -6.4724864E-06 -1.9614175E-06 55 3.4949085E-05 -9.8762413E-06 -2.9849088E-06 56 5.3677604E-05 -1.5114536E-05 -4.5790509E-06 57 8.1936477E-05 -2.3147631E-05 -6.9977931E-06 58 1.2538977E-04 -3.5324975E-05 -1.0699673E-05 59 1.9152954E-04 -5.4106431E-05 -1.6360740E-05 60 2.9269620E-04 -8.2519461E-05 -2.4991089E-05 61 4.4678909E-04 -1.2628591E-04 -3.8195475E-05 62 6.8158887E-04 -1.9246596E-04 -5.8287694E-05 63 1.0377456E-03 -2.9396734E-04 -8.8942686E-05 64 1.5757250E-03 -4.4688893E-04 -1.3537722E-04 65 2.3798375E-03 -6.7898604E-04 -2.0559673E-04 66 3.5622018E-03 -1.0233821E-03 -3.1036550E-04 67 5.2457455E-03 -1.5302125E-03 -4.6436549E-04 68 7.5094055E-03 -2.2427487E-03 -6.8264749E-04 69 1.0234980E-02 -3.1918897E-03 -9.7490040E-04 70 1.2850086E-02 -4.3066300E-03 -1.3255667E-03 71 1.4050004E-02 -5.3527782E-03 -1.6676482E-03 72 1.2090595E-02 -5.7067500E-03 -1.8194520E-03 73 6.9201081E-03 -4.3881402E-03 -1.4458384E-03 74 2.0790137E-03 -9.6433108E-04 -3.2603183E-04 75 2.4342767E-04 3.1019755E-03 1.1605077E-03 76 2.1727373E-05 5.6598096E-03 2.4940171E-03 77 3.4226895E-06 4.5347510E-03 2.9908354E-03 78 8.9441754E-07 1.4939257E-03 1.4995656E-03 79 -4.4119028E-07 1.6382660E-04 -7.6141843E-04 80 7.4899742E-08 1.0324400E-05 -1.7936343E-03 81 -1.3110106E-07 2.7398986E-06 -1.5279655E-03 82 4.1685185E-08 7.4981768E-07 -6.8768646E-04 83 -2.9221275E-08 1.2470000E-07 -1.2462705E-04 84 1.3789286E-08 2.9406940E-09 -5.5881791E-06 85 -6.4391013E-09 3.9368957E-09 -1.1420838E-07 86 2.5478898E-09 -1.8093191E-09 6.4694668E-09 87 -7.5029164E-10 5.9055762E-10 9.9116243E-10 88 1.1749986E-10 -9.7922635E-11 -4.4045433E-10 2P- 3P- -8.1171049E+00 -5.0924625E-01 ------------ ------------ *** Large-Component *** 1 -3.2983582E-09 -8.8839071E-10 2 1.5945825E-08 4.2947138E-09 3 -4.1720614E-10 -1.1461236E-10 4 3.4160360E-08 9.2029461E-09 5 1.9474970E-08 5.2358738E-09 6 6.6944772E-08 1.8040969E-08 7 6.9918000E-08 1.8801330E-08 8 1.4257664E-07 3.8437524E-08 9 1.8915858E-07 5.0854215E-08 10 3.2391674E-07 8.7368476E-08 11 4.7411790E-07 1.2740238E-07 12 7.6492759E-07 2.0646232E-07 13 1.1733592E-06 3.1506668E-07 14 1.8750089E-06 5.0655736E-07 15 2.9946677E-06 8.0336882E-07 16 4.9331686E-06 1.3341905E-06 17 8.4408787E-06 2.2626649E-06 18 1.5168407E-05 4.1052965E-06 19 2.9369720E-05 7.8747269E-06 20 6.0909988E-05 1.6480962E-05 21 1.3689095E-04 3.6767315E-05 22 3.2454430E-04 8.7767134E-05 23 8.0530222E-04 2.1692276E-04 24 2.0287435E-03 5.4935366E-04 25 5.1120197E-03 1.3843076E-03 26 1.2549745E-02 3.4219100E-03 27 2.9579496E-02 8.1241161E-03 28 6.5093923E-02 1.8173187E-02 29 1.2749707E-01 3.6292370E-02 30 2.0894356E-01 6.0848909E-02 31 2.7718753E-01 8.3185232E-02 32 2.7184232E-01 8.7138851E-02 33 1.5866722E-01 2.9015767E-02 34 4.3574905E-02 -1.1030680E-01 35 5.4160548E-03 -2.5153260E-01 36 1.0058724E-03 -3.1505841E-01 37 6.2671211E-04 -2.7920430E-01 38 2.1684445E-04 -1.6283186E-01 39 1.1513145E-04 -4.7355103E-02 40 -2.2006796E-05 -3.9088861E-03 41 1.8464890E-05 -9.6027786E-05 42 -1.0428990E-05 3.6254719E-05 43 4.5566391E-06 -1.5505994E-05 44 -1.1290638E-06 3.7516311E-06 *** Small-Component *** 45 4.1656331E-11 2.0908419E-12 46 6.7087999E-10 2.1447615E-10 47 8.8865781E-10 1.6536958E-10 48 1.7679763E-09 6.0505348E-10 49 3.2004338E-09 6.6000584E-10 50 4.6311200E-09 1.5463109E-09 51 8.8970606E-09 1.9643290E-09 52 1.2674519E-08 4.0272611E-09 53 2.4215890E-08 5.6541037E-09 54 3.6508538E-08 1.1053240E-08 55 6.9354447E-08 1.6963087E-08 56 1.1252333E-07 3.2714658E-08 57 2.1492191E-07 5.4507178E-08 58 3.7426526E-07 1.0555120E-07 59 7.2475607E-07 1.8856620E-07 60 1.3375545E-06 3.6963697E-07 61 2.6321156E-06 6.9594846E-07 62 5.0636803E-06 1.3825678E-06 63 1.0100201E-05 2.6954939E-06 64 1.9937367E-05 5.4089528E-06 65 4.0074201E-05 1.0751379E-05 66 7.9962605E-05 2.1637237E-05 67 1.6011271E-04 4.3120247E-05 68 3.1589392E-04 8.5548559E-05 69 6.1202279E-04 1.6572602E-04 70 1.1421345E-03 3.1142891E-04 71 2.0328684E-03 5.5833303E-04 72 3.3654272E-03 9.3959976E-04 73 4.9483356E-03 1.4086286E-03 74 6.0800785E-03 1.7708041E-03 75 6.0432292E-03 1.8138013E-03 76 4.4382829E-03 1.4230051E-03 77 1.9385280E-03 3.5454553E-04 78 3.9710741E-04 -1.0107336E-03 79 3.5781054E-05 -1.7253174E-03 80 4.2383333E-06 -1.6179227E-03 81 1.8616914E-06 -1.0734586E-03 82 1.9678491E-07 -4.6872617E-04 83 7.0449411E-08 -1.0206639E-04 84 -2.8393587E-07 -6.3329629E-06 85 3.4206378E-08 -1.1473366E-07 86 -2.1011088E-07 1.1363798E-08 87 9.1328447E-08 -1.0784030E-09 88 -1.1656457E-07 -1.0483893E-08 2P+ 3P+ -8.0524144E+00 -5.0405627E-01 ------------ ------------ *** Large-Component *** 1 2.4386758E-10 6.5728222E-11 2 -3.1037631E-10 -8.3912185E-11 3 8.1968751E-10 2.2122067E-10 4 -2.5301813E-10 -6.8340215E-11 5 1.7348263E-09 4.6580137E-10 6 1.3862992E-09 3.7735679E-10 7 5.3889307E-09 1.4420310E-09 8 9.9837040E-09 2.7054854E-09 9 2.4500369E-08 6.5623407E-09 10 5.5685265E-08 1.5056694E-08 11 1.3044987E-07 3.5012485E-08 12 3.1153517E-07 8.4072512E-08 13 7.4026647E-07 1.9901195E-07 14 1.7980816E-06 4.8472040E-07 15 4.3442139E-06 1.1689086E-06 16 1.0641598E-05 2.8675782E-06 17 2.5984584E-05 6.9959726E-06 18 6.3881815E-05 1.7215549E-05 19 1.5652552E-04 4.2175891E-05 20 3.8355260E-04 1.0345159E-04 21 9.3213777E-04 2.5160712E-04 22 2.2395395E-03 6.0566222E-04 23 5.2606795E-03 1.4264986E-03 24 1.1980060E-02 3.2643967E-03 25 2.6154601E-02 7.1844656E-03 26 5.3916235E-02 1.5010168E-02 27 1.0127219E-01 2.8702490E-02 28 1.6580627E-01 4.7927203E-02 29 2.2988775E-01 6.7917825E-02 30 2.6059410E-01 8.0849800E-02 31 2.1316519E-01 6.7086880E-02 32 1.0520560E-01 -6.5645464E-03 33 2.6959805E-02 -1.2928001E-01 34 3.7263772E-03 -2.3723569E-01 35 1.0062052E-03 -2.8412843E-01 36 5.1960123E-04 -2.5795859E-01 37 3.0323985E-04 -1.6918450E-01 38 9.7962495E-05 -6.6660007E-02 39 2.5215282E-05 -1.1228534E-02 40 -4.2543876E-06 -4.4520423E-04 41 3.1455280E-06 3.5895608E-06 42 -1.7215294E-06 -4.4973532E-06 43 7.1869770E-07 1.9505734E-06 44 -1.6776687E-07 -3.5671566E-07 *** Small-Component *** 45 1.5120131E-09 4.0552116E-10 46 -1.0186055E-09 -2.6829510E-10 47 3.4961838E-09 9.2761400E-10 48 1.1879618E-09 3.4389651E-10 49 6.8592343E-09 1.8083764E-09 50 9.9894611E-09 2.7449926E-09 51 2.0795915E-08 5.5186435E-09 52 3.9885840E-08 1.0845902E-08 53 7.4884702E-08 2.0009112E-08 54 1.4724071E-07 3.9835829E-08 55 2.7680925E-07 7.4240485E-08 56 5.3963973E-07 1.4563603E-07 57 1.0233900E-06 2.7498963E-07 58 1.9798069E-06 5.3364041E-07 59 3.7740961E-06 1.0151360E-06 60 7.2652661E-06 1.9572937E-06 61 1.3872772E-05 3.7339076E-06 62 2.6587881E-05 7.1632277E-06 63 5.0641853E-05 1.3641615E-05 64 9.6267133E-05 2.5958043E-05 65 1.8118188E-04 4.8892402E-05 66 3.3667186E-04 9.1026319E-05 67 6.1099800E-04 1.6563882E-04 68 1.0741043E-03 2.9260908E-04 69 1.8090080E-03 4.9680768E-04 70 2.8754111E-03 8.0033750E-04 71 4.1628054E-03 1.1795919E-03 72 5.2514235E-03 1.5176947E-03 73 5.6089854E-03 1.6568587E-03 74 4.8976203E-03 1.5192659E-03 75 3.0857783E-03 9.7103390E-04 76 1.1729773E-03 -7.3091343E-05 77 2.3150084E-04 -1.1098395E-03 78 2.4642372E-05 -1.5685738E-03 79 5.1243755E-06 -1.4468519E-03 80 2.0377034E-06 -1.0116745E-03 81 9.1602810E-07 -5.1101308E-04 82 2.2781047E-07 -1.5506601E-04 83 4.5222902E-08 -2.0116600E-05 84 -5.9005011E-09 -6.1428006E-07 85 3.3597905E-09 3.8195860E-09 86 -1.4165438E-09 -3.6911562E-09 87 4.5500114E-10 1.2389266E-09 88 -8.1452867E-11 -1.7742895E-10 RADIAL MOMENTS Sym Orb S+ 1 5.65757E+02 1.66851E+01 9.08432E-02 1.11035E-02 1.71145E-03 3.19487E-04 2 4.66288E+01 3.34213E+00 4.39507E-01 2.29037E-01 1.37312E-01 9.37282E-02 3 4.56750E+00 8.79598E-01 1.54983E+00 2.79259E+00 5.73040E+00 1.33102E+01 P- 1 1.46275E+01 3.22615E+00 4.03544E-01 2.02345E-01 1.22094E-01 8.66760E-02 2 1.22687E+00 7.36839E-01 1.83532E+00 4.03031E+00 1.03622E+01 3.08868E+01 P+ 1 1.42962E+01 3.20248E+00 4.05765E-01 2.04434E-01 1.23908E-01 8.83491E-02 2 1.20116E+00 7.32644E-01 1.84454E+00 4.07139E+00 1.05233E+01 3.15376E+01 ********************************************************************************************* ********************************************************************************************* Ar [Ne]3s(2)3p(6) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 18.0 Atomic Mass = 40.0 Nuclear Radius = 8.365671E-05 Speed of Light = 137.0359955 S+ P- P+ Number of Closed Shells 3 2 2 Open Shells 0 0 0 ENERGIES Total Energy = -5.28683762316914E+02 Mass Energy = -5.28682398704150E+02 Kinetic Energy = 1.06112996745795E+03 Potential Energy = -1.06113133107071E+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+ -1.1912658E+02 -1.2411580E+01 -1.2865855E+00 ------------ ------------ ------------ *** Large-Component *** 1 1.9736048E-08 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