***************************************************************************************** Cs [Xe]6s(1) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 55.0 Atomic Mass = 133.0 Nuclear Radius = 1.180129E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 5 4 4 2 2 Open Shells 1 0 0 0 0 Conf Weight Open Shell Occupation Numbers 1 1.00000000 1.0 0.0 0.0 0.0 0.0 0.0 0.0 ENERGIES Total Energy = -7.78677004654609E+03 Mass Energy = -7.78622209208781E+03 Kinetic Energy = 1.60781790930489E+04 Potential Energy = -1.60787270475072E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+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 D- 1 8.2000000E+05 1.0000000E+00 1.0000000E+00 2 4.7626832E+05 1.0000000E+00 1.0000000E+00 3 2.7662380E+05 1.0000000E+00 1.0000000E+00 4 1.6066726E+05 1.0000000E+00 1.0000000E+00 5 9.3317959E+04 1.0000000E+00 1.0000000E+00 6 5.4200473E+04 1.0000000E+00 1.0000000E+00 7 3.1480449E+04 1.0000000E+00 1.0000000E+00 8 1.8284318E+04 1.0000000E+00 1.0000000E+00 9 1.0619807E+04 1.0000000E+00 1.0000000E+00 10 6.1681434E+03 1.0000000E+00 1.0000000E+00 11 3.5825504E+03 1.0000000E+00 1.0000000E+00 12 2.0807991E+03 1.0000000E+00 1.0000000E+00 13 1.2085594E+03 1.0000000E+00 1.0000000E+00 14 7.0194945E+02 1.0000000E+00 1.0000000E+00 15 4.0770279E+02 1.0000000E+00 1.0000000E+00 16 2.3679991E+02 1.0000000E+00 1.0000000E+00 17 1.3753695E+02 1.0000000E+00 1.0000000E+00 18 7.9883525E+01 1.0000000E+00 1.0000000E+00 19 4.6397552E+01 1.0000000E+00 1.0000000E+00 20 2.6948395E+01 1.0000000E+00 1.0000000E+00 21 1.5652033E+01 1.0000000E+00 1.0000000E+00 22 9.0909360E+00 1.0000000E+00 1.0000000E+00 23 5.2801523E+00 1.0000000E+00 1.0000000E+00 24 3.0667918E+00 1.0000000E+00 1.0000000E+00 25 1.7812388E+00 1.0000000E+00 1.0000000E+00 26 1.0345702E+00 1.0000000E+00 1.0000000E+00 27 6.0089395E-01 1.0000000E+00 1.0000000E+00 28 3.4900823E-01 1.0000000E+00 1.0000000E+00 29 2.0270923E-01 1.0000000E+00 1.0000000E+00 30 1.1773657E-01 1.0000000E+00 1.0000000E+00 31 6.8383167E-02 1.0000000E+00 1.0000000E+00 32 3.9717971E-02 1.0000000E+00 1.0000000E+00 33 2.3068794E-02 1.0000000E+00 1.0000000E+00 34 1.3398703E-02 1.0000000E+00 1.0000000E+00 35 7.7821678E-03 1.0000000E+00 1.0000000E+00 36 4.5200000E-03 1.0000000E+00 1.0000000E+00 D+ 1 1.6500000E+05 1.0000000E+00 1.0000000E+00 2 9.9977070E+04 1.0000000E+00 1.0000000E+00 3 6.0578269E+04 1.0000000E+00 1.0000000E+00 4 3.6705684E+04 1.0000000E+00 1.0000000E+00 5 2.2240768E+04 1.0000000E+00 1.0000000E+00 6 1.3476162E+04 1.0000000E+00 1.0000000E+00 7 8.1654983E+03 1.0000000E+00 1.0000000E+00 8 4.9476521E+03 1.0000000E+00 1.0000000E+00 9 2.9978894E+03 1.0000000E+00 1.0000000E+00 10 1.8164861E+03 1.0000000E+00 1.0000000E+00 11 1.1006482E+03 1.0000000E+00 1.0000000E+00 12 6.6690656E+02 1.0000000E+00 1.0000000E+00 13 4.0409311E+02 1.0000000E+00 1.0000000E+00 14 2.4484876E+02 1.0000000E+00 1.0000000E+00 15 1.4835916E+02 1.0000000E+00 1.0000000E+00 16 8.9894024E+01 1.0000000E+00 1.0000000E+00 17 5.4468734E+01 1.0000000E+00 1.0000000E+00 18 3.3003784E+01 1.0000000E+00 1.0000000E+00 19 1.9997707E+01 1.0000000E+00 1.0000000E+00 20 1.2117043E+01 1.0000000E+00 1.0000000E+00 21 7.3419786E+00 1.0000000E+00 1.0000000E+00 22 4.4486637E+00 1.0000000E+00 1.0000000E+00 23 2.6955416E+00 1.0000000E+00 1.0000000E+00 24 1.6332869E+00 1.0000000E+00 1.0000000E+00 25 9.8964389E-01 1.0000000E+00 1.0000000E+00 26 5.9964664E-01 1.0000000E+00 1.0000000E+00 27 3.6333887E-01 1.0000000E+00 1.0000000E+00 28 2.2015488E-01 1.0000000E+00 1.0000000E+00 29 1.3339661E-01 1.0000000E+00 1.0000000E+00 30 8.0827890E-02 1.0000000E+00 1.0000000E+00 31 4.8975367E-02 1.0000000E+00 1.0000000E+00 32 2.9675234E-02 1.0000000E+00 1.0000000E+00 33 1.7980866E-02 1.0000000E+00 1.0000000E+00 34 1.0894996E-02 1.0000000E+00 1.0000000E+00 35 6.6015138E-03 1.0000000E+00 1.0000000E+00 36 4.0000000E-03 1.0000000E+00 1.0000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.3299333E+03 -2.1238078E+02 -4.5786391E+01 -9.3299618E+00 -1.3090587E+00 -1.2823925E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 -3.0786920E-06 1.0776672E-06 -4.8629787E-07 2.2430804E-07 -8.4383079E-08 1.9488420E-08 2 1.0992968E-05 -3.8465987E-06 1.7359739E-06 -8.0092527E-07 3.0133708E-07 -6.9595615E-08 3 5.6708430E-06 -1.9884503E-06 8.9354362E-07 -4.0932930E-07 1.5349642E-07 -3.5432169E-08 4 2.3952163E-05 -8.3897721E-06 3.7905318E-06 -1.7515085E-06 6.5943736E-07 -1.5231784E-07 5 2.5841856E-05 -9.0690379E-06 4.0800348E-06 -1.8721161E-06 7.0256451E-07 -1.6219522E-07 6 5.3878769E-05 -1.8910963E-05 8.5502612E-06 -3.9537304E-06 1.4890363E-06 -3.4395706E-07 7 7.2337938E-05 -2.5441268E-05 1.1451450E-05 -5.2563704E-06 1.9728984E-06 -4.5547733E-07 8 1.2606857E-04 -4.4389615E-05 2.0083521E-05 -9.2907888E-06 3.4996529E-06 -8.0841699E-07 9 1.8685626E-04 -6.5952477E-05 2.9701262E-05 -1.3634539E-05 5.1175864E-06 -1.1814840E-06 10 3.0967513E-04 -1.0954800E-04 4.9606879E-05 -2.2958766E-05 8.6495580E-06 -1.9980925E-06 11 4.8712607E-04 -1.7284970E-04 7.7892030E-05 -3.5755524E-05 1.3419700E-05 -3.0981390E-06 12 8.0864527E-04 -2.8790539E-04 1.3052083E-04 -6.0437728E-05 2.2773671E-05 -5.2609819E-06 13 1.3330139E-03 -4.7643581E-04 2.1489097E-04 -9.8641584E-05 3.7019569E-05 -8.5464184E-06 14 2.2686441E-03 -8.1453203E-04 3.6977242E-04 -1.7130850E-04 6.4561627E-05 -1.4914843E-05 15 3.8977640E-03 -1.4064939E-03 6.3520795E-04 -2.9162402E-04 1.0944405E-04 -2.5266413E-05 16 6.8400009E-03 -2.4840531E-03 1.1296299E-03 -5.2356380E-04 1.9733905E-04 -4.5589389E-05 17 1.2126111E-02 -4.4389815E-03 2.0090435E-03 -9.2278888E-04 3.4635088E-04 -7.9960132E-05 18 2.1691746E-02 -8.0344688E-03 3.6643106E-03 -1.6992889E-03 6.4054978E-04 -1.4798182E-04 19 3.8686579E-02 -1.4583269E-02 6.6300899E-03 -3.0485767E-03 1.1445150E-03 -2.6423681E-04 20 6.7895123E-02 -2.6346338E-02 1.2101235E-02 -5.6200278E-03 2.1190863E-03 -4.8957487E-04 21 1.1433415E-01 -4.6548565E-02 2.1415650E-02 -9.8719948E-03 3.7081272E-03 -8.5615881E-04 22 1.7772847E-01 -7.8503423E-02 3.6810562E-02 -1.7177484E-02 6.4840178E-03 -1.4982225E-03 23 2.3805135E-01 -1.2028625E-01 5.7276548E-02 -2.6576273E-02 9.9936844E-03 -2.3076926E-03 24 2.4460064E-01 -1.5042543E-01 7.4852983E-02 -3.5481170E-02 1.3447294E-02 -3.1088950E-03 25 1.5886964E-01 -1.0814078E-01 5.4824435E-02 -2.5489500E-02 9.5539053E-03 -2.2047101E-03 26 4.7785679E-02 8.5312628E-02 -5.5298022E-02 2.6581848E-02 -9.9925806E-03 2.3062529E-03 27 4.0706893E-03 3.8856660E-01 -3.0412923E-01 1.6026212E-01 -6.2171199E-02 1.4416034E-02 28 3.2846162E-04 4.6053785E-01 -4.7048665E-01 2.5657730E-01 -9.9589677E-02 2.3084597E-02 29 -1.1271352E-04 2.0964481E-01 -2.0675901E-01 1.3121998E-01 -5.4216605E-02 1.2679049E-02 30 4.9851608E-06 2.8539719E-02 4.8853914E-01 -3.9369270E-01 1.6958451E-01 -3.9871612E-02 31 -5.1332357E-05 1.7017479E-03 6.7581118E-01 -8.0326789E-01 3.6985942E-01 -8.7513133E-02 32 2.9125276E-05 -2.5776759E-04 2.0912549E-01 -1.7676446E-01 6.6977355E-02 -1.5600890E-02 33 -1.5332728E-05 -2.7936503E-05 2.5323167E-02 6.6147926E-01 -3.9431539E-01 9.6361340E-02 34 1.5225022E-05 -1.5314625E-04 -2.6305227E-03 6.6647265E-01 -6.2213976E-01 1.6497836E-01 35 -1.0316767E-05 7.0548331E-05 3.9437898E-03 1.4906055E-01 -1.7281987E-01 4.2441467E-02 36 7.4457235E-06 -4.9121120E-05 -3.0302268E-03 1.8624199E-02 4.1050108E-01 -1.3175266E-01 37 -5.6573771E-06 4.2141474E-05 2.2091574E-03 -5.7051081E-03 6.1231570E-01 -2.0209150E-01 38 3.9904655E-06 -2.7436494E-05 -1.6983988E-03 5.7296897E-03 3.3080271E-01 -2.0832554E-01 39 -2.8379087E-06 2.0145001E-05 1.2046359E-03 -3.9594921E-03 5.1751934E-02 -1.5408384E-01 40 1.9075875E-06 -1.3465956E-05 -8.2310173E-04 2.8025122E-03 2.7390152E-03 8.4468460E-02 41 -1.1831732E-06 8.3583659E-06 5.1458116E-04 -1.7826146E-03 -1.0378806E-04 4.7358722E-01 42 6.3236357E-07 -4.4808203E-06 -2.7587818E-04 9.6104094E-04 6.6376483E-04 5.1961417E-01 43 -2.5410600E-07 1.7983642E-06 1.1146124E-04 -3.9355795E-04 -1.4278008E-05 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-6.3243283E-03 2.1188900E-03 69 1.8761689E-02 -1.0149288E-02 -4.6905515E-03 1.5708129E-03 70 9.0463739E-03 -6.7776172E-04 3.8243480E-04 -1.7688709E-04 71 2.2467593E-03 9.6957480E-03 6.2443353E-03 -2.2124040E-03 72 2.1319999E-04 1.3731113E-02 9.9591587E-03 -3.6471563E-03 73 1.4143484E-05 8.0456831E-03 5.5213519E-03 -1.9236552E-03 74 -3.4536813E-06 2.0343550E-03 -2.7412465E-03 1.4203806E-03 75 -3.6209464E-08 2.2196791E-04 -6.5402128E-03 3.1041475E-03 76 -1.0893040E-06 1.2149226E-05 -4.7297171E-03 2.7147063E-03 77 3.3081841E-07 4.0710694E-06 -1.4495878E-03 4.7919693E-04 78 -2.4239510E-07 -1.5467306E-06 -2.1535766E-04 -1.3659449E-03 79 1.3917599E-07 8.0952058E-07 -8.8636957E-06 -1.8777582E-03 80 -7.9894445E-08 -5.4655975E-07 -6.8015691E-06 -1.4041812E-03 81 4.6220207E-08 3.1050469E-07 2.8609536E-06 -6.0493427E-04 82 -2.6326488E-08 -1.7801710E-07 -1.7068696E-06 -1.2922867E-04 83 1.4619042E-08 1.0062045E-07 1.0104997E-06 -1.4071547E-05 84 -7.8173654E-09 -5.3512138E-08 -5.2244851E-07 -1.7781144E-06 85 3.8747123E-09 2.6648749E-08 2.6128575E-07 -3.8221685E-07 86 -1.6780576E-09 -1.1506859E-08 -1.0984232E-07 2.7348735E-08 87 5.6098054E-10 3.8332348E-09 3.5236600E-08 -1.4438062E-08 88 -1.0679595E-10 -7.2668476E-10 -6.2964459E-09 2.6374839E-09 3D- 4D- -2.8125950E+01 -3.3025209E+00 ------------ ------------ *** Large-Component *** 1 2.4203100E-07 -1.0506560E-07 2 -2.1876069E-07 9.6126471E-08 3 6.8478686E-07 -3.0007337E-07 4 -7.8514562E-09 1.1541468E-08 5 1.4435471E-06 -6.4043197E-07 6 1.5390060E-06 -6.3606010E-07 7 4.4753528E-06 -1.9916372E-06 8 8.7356574E-06 -3.6801594E-06 9 2.0127675E-05 -8.8982507E-06 10 4.8554412E-05 -2.0693465E-05 11 1.1983962E-04 -5.2553115E-05 12 3.2445740E-04 -1.3961931E-04 13 8.8534714E-04 -3.8667028E-04 14 2.5350181E-03 -1.1000331E-03 15 7.1115830E-03 -3.1145586E-03 16 1.9255085E-02 -8.4452017E-03 17 4.7546359E-02 -2.1080630E-02 18 1.0579652E-01 -4.7470823E-02 19 1.9462935E-01 -8.7712962E-02 20 2.8157556E-01 -1.2315654E-01 21 2.9938787E-01 -1.1726052E-01 22 1.9387559E-01 9.3778104E-03 23 6.6558372E-02 2.1483120E-01 24 1.0407819E-02 3.5113315E-01 25 5.3701691E-04 3.2633217E-01 26 4.9441650E-05 1.7799269E-01 27 -7.5917929E-05 5.8639228E-02 28 1.9140362E-05 1.0051188E-02 29 -2.7277323E-05 1.6333254E-03 30 1.6917170E-05 -1.9294057E-04 31 -1.2374031E-05 2.4144659E-04 32 8.4699702E-06 -1.7014013E-04 33 -5.4352657E-06 1.1198460E-04 34 3.0854721E-06 -6.4930677E-05 35 -1.3738789E-06 2.9290374E-05 36 3.5410881E-07 -7.6173092E-06 *** Small-Component *** 37 3.1695808E-08 -1.5732648E-08 38 1.7135238E-08 -1.5490984E-10 39 5.2004305E-08 -3.8127402E-08 40 1.7807195E-07 -5.0061195E-08 41 2.0022413E-07 -1.2872352E-07 42 7.9503592E-07 -2.8207752E-07 43 1.2339105E-06 -6.2362387E-07 44 3.6867159E-06 -1.4697594E-06 45 7.3557212E-06 -3.3650976E-06 46 1.9132754E-05 -8.0390420E-06 47 4.2888048E-05 -1.8945906E-05 48 1.0546378E-04 -4.5264101E-05 49 2.4403054E-04 -1.0671470E-04 50 5.7541173E-04 -2.4959377E-04 51 1.2899153E-03 -5.6504101E-04 52 2.7438872E-03 -1.2034064E-03 53 5.2567464E-03 -2.3308065E-03 54 9.0074029E-03 -4.0418507E-03 55 1.2702806E-02 -5.7262101E-03 56 1.4051818E-02 -6.1481311E-03 57 1.1405327E-02 -4.4698707E-03 58 5.6299210E-03 2.7156606E-04 59 1.4692852E-03 4.7624092E-03 60 1.7205273E-04 5.9342538E-03 61 4.8586096E-06 4.2036741E-03 62 -5.3702624E-07 1.7473376E-03 63 -1.1032258E-06 4.3860948E-04 64 -1.5081582E-07 5.7203868E-05 65 -2.5784940E-07 7.0437811E-06 66 -1.0073397E-08 -6.7186825E-07 67 -6.6884683E-08 5.9662352E-07 68 -1.7053090E-09 -3.3702016E-07 69 -1.5348569E-08 1.6213450E-07 70 -3.5476835E-09 -7.6285922E-08 71 -6.5916994E-10 2.5478861E-08 72 -3.0604765E-09 -6.4684471E-09 3D+ 4D+ -2.7591602E+01 -3.2138038E+00 ------------ ------------ *** Large-Component *** 1 6.8425724E-08 -3.0760618E-08 2 -3.3800032E-08 2.0231283E-08 3 3.0236332E-07 -1.4635484E-07 4 2.9177463E-07 -9.1473779E-08 5 1.5200212E-06 -7.2540889E-07 6 3.4998230E-06 -1.3865460E-06 7 1.1182911E-05 -5.0645269E-06 8 3.1002813E-05 -1.3008978E-05 9 9.2173914E-05 -4.0608332E-05 10 2.6353401E-04 -1.1292593E-04 11 7.6122892E-04 -3.3240909E-04 12 2.1438696E-03 -9.2827660E-04 13 5.9044349E-03 -2.5823606E-03 14 1.5318245E-02 -6.7012990E-03 15 3.6691997E-02 -1.6216415E-02 16 7.9663994E-02 -3.5559760E-02 17 1.4983668E-01 -6.7631124E-02 18 2.2982601E-01 -1.0191693E-01 19 2.8257098E-01 -1.2051076E-01 20 2.4644830E-01 -7.4088443E-02 21 1.3210705E-01 7.4953176E-02 22 4.0301361E-02 2.4247760E-01 23 5.5633565E-03 3.3279653E-01 24 5.5685679E-04 2.8769373E-01 25 -1.4455418E-04 1.5930987E-01 26 7.9267440E-05 5.6904186E-02 27 -9.6945523E-05 1.2167215E-02 28 5.9879914E-05 1.8742353E-03 29 -4.9387589E-05 1.6522012E-04 30 3.5883829E-05 7.8978596E-05 31 -2.5900654E-05 -4.3825403E-05 32 1.7816404E-05 3.1094433E-05 33 -1.1338163E-05 -2.0464281E-05 34 6.2808083E-06 1.1497920E-05 35 -2.6784099E-06 -4.9603307E-06 36 6.4839502E-07 1.2101616E-06 *** Small-Component *** 37 1.2090605E-07 -5.6178277E-08 38 -2.3304155E-08 2.5243018E-08 39 4.0021058E-07 -2.0683567E-07 40 4.2712472E-07 -1.2463494E-07 41 1.5759888E-06 -7.7422890E-07 42 3.1501460E-06 -1.2242523E-06 43 8.1259863E-06 -3.7048501E-06 44 1.8387591E-05 -7.6798173E-06 45 4.3997256E-05 -1.9397880E-05 46 1.0063015E-04 -4.3052893E-05 47 2.3110959E-04 -1.0086716E-04 48 5.1489102E-04 -2.2273514E-04 49 1.1173571E-03 -4.8834476E-04 50 2.2762146E-03 -9.9505824E-04 51 4.2700479E-03 -1.8859887E-03 52 7.2480016E-03 -3.2333469E-03 53 1.0642370E-02 -4.8011287E-03 54 1.2726709E-02 -5.6412609E-03 55 1.2192277E-02 -5.1981222E-03 56 8.2829917E-03 -2.4906229E-03 57 3.4571839E-03 1.9584500E-03 58 8.2108782E-04 4.9358043E-03 59 8.8214338E-05 5.2742231E-03 60 6.8851407E-06 3.5494188E-03 61 -1.3976304E-06 1.5300001E-03 62 5.9930412E-07 4.2540749E-04 63 -5.6910424E-07 7.0804258E-05 64 2.7482164E-07 8.4897764E-06 65 -1.7673091E-07 5.8254225E-07 66 1.0034363E-07 2.1677113E-07 67 -5.6640437E-08 -9.3632682E-08 68 3.0516521E-08 5.1711472E-08 69 -1.5243591E-08 -2.6491290E-08 70 6.6490809E-09 1.1585836E-08 71 -2.2433420E-09 -3.8905728E-09 72 4.3285107E-10 7.3879551E-10 RADIAL MOMENTS Sym Orb

S+ 1 7.74915E+03 5.93972E+01 2.61035E-02 9.24772E-04 4.14364E-05 2.24775E-06 2 9.23918E+02 1.39397E+01 1.11553E-01 1.47419E-02 2.21901E-03 3.76269E-04 3 1.89698E+02 5.01412E+00 2.97302E-01 1.01135E-01 3.79258E-02 1.55478E-02 4 4.10717E+01 2.01862E+00 6.94748E-01 5.44042E-01 4.65239E-01 4.31366E-01 5 6.01846E+00 7.35219E-01 1.77008E+00 3.52965E+00 7.76830E+00 1.87886E+01 6 3.48704E-01 2.00579E-01 6.08453E+00 4.19835E+01 3.23839E+02 2.77243E+03 P- 1 2.94827E+02 1.38825E+01 9.41292E-02 1.09109E-02 1.50424E-03 2.40906E-04 2 6.06197E+01 4.91496E+00 2.87792E-01 9.62331E-02 3.58578E-02 1.47492E-02 3 1.27390E+01 1.91059E+00 7.21598E-01 5.91644E-01 5.33667E-01 5.26060E-01 4 1.63960E+00 6.36985E-01 2.02892E+00 4.68490E+00 1.20926E+01 3.47692E+01 P+ 1 2.20522E+02 1.27235E+01 9.99757E-02 1.21794E-02 1.75545E-03 2.92996E-04 2 4.59344E+01 4.63142E+00 2.99253E-01 1.03856E-01 4.01325E-02 1.71075E-02 3 9.78797E+00 1.82437E+00 7.47143E-01 6.34145E-01 5.92230E-01 6.04606E-01 4 1.25196E+00 6.06339E-01 2.11922E+00 5.11546E+00 1.38234E+01 4.16818E+01 D- 1 2.51550E+01 4.47689E+00 2.70526E-01 8.64324E-02 3.20011E-02 1.35282E-02 2 4.60322E+00 1.58771E+00 8.30602E-01 8.01495E-01 8.73053E-01 1.06765E+00 D+ 1 2.41734E+01 4.40395E+00 2.74161E-01 8.86289E-02 3.31714E-02 1.41674E-02 2 4.41960E+00 1.56456E+00 8.40845E-01 8.21221E-01 9.05478E-01 1.12100E+00 ***************************************************************************************** ***************************************************************************************** Ba [Xe]6s(2) TW-Mod set18 (44s44p36d32f) Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 56.0 Atomic Mass = 138.0 Nuclear Radius = 1.193015E-04 Speed of Light = 137.0359955 S+ P- P+ D- D+ Number of Closed Shells 6 4 4 2 2 Open Shells 0 0 0 0 0 ENERGIES Total Energy = -8.13564311035425E+03 Mass Energy = -8.13502316636161E+03 Kinetic Energy = 1.68193856327296E+04 Potential Energy = -1.68200055767223E+04 NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 2.4700000E+08 1.0000000E+00 1.0000000E+00 2 1.3984373E+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 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5.4223394E-03 59 6.4081266E-05 5.4224463E-03 60 5.2203813E-06 3.3465078E-03 61 -1.6162147E-06 1.3042827E-03 62 6.2836228E-07 3.1234524E-04 63 -5.6584650E-07 4.1449730E-05 64 2.8831298E-07 3.8518615E-06 65 -1.7794654E-07 2.0212728E-07 66 1.0217687E-07 4.4636485E-08 67 -5.7533908E-08 -2.4743365E-08 68 3.1029080E-08 1.1257316E-08 69 -1.5522337E-08 -5.7811696E-09 70 6.7869473E-09 2.4577353E-09 71 -2.2981387E-09 -8.0754359E-10 72 4.4582734E-10 1.4989531E-10 RADIAL MOMENTS Sym Orb

S+ 1 8.12194E+03 6.06976E+01 2.55747E-02 8.88170E-04 3.90233E-05 2.07609E-06 2 9.74587E+02 1.42727E+01 1.09165E-01 1.41213E-02 2.08065E-03 3.45331E-04 3 2.01469E+02 5.14608E+00 2.90290E-01 9.64232E-02 3.52987E-02 1.41225E-02 4 4.44557E+01 2.08818E+00 6.73522E-01 5.11158E-01 4.23292E-01 3.79677E-01 5 7.11940E+00 7.88794E-01 1.65673E+00 3.08003E+00 6.28340E+00 1.39943E+01 6 5.88816E-01 2.43383E-01 5.08339E+00 2.93028E+01 1.88724E+02 1.35032E+03 P- 1 3.10734E+02 1.42152E+01 9.20301E-02 1.04336E-02 1.40703E-03 2.20424E-04 2 6.43712E+01 5.04717E+00 2.80675E-01 9.15347E-02 3.32550E-02 1.33321E-02 3 1.38155E+01 1.98115E+00 6.97544E-01 5.52586E-01 4.81009E-01 4.56898E-01 4 1.99092E+00 6.93737E-01 1.87045E+00 3.96171E+00 9.31697E+00 2.42475E+01 P+ 1 2.29581E+02 1.29820E+01 9.79810E-02 1.16972E-02 1.65197E-03 2.70127E-04 2 4.81989E+01 4.74458E+00 2.92268E-01 9.90579E-02 3.73700E-02 1.55453E-02 3 1.04980E+01 1.88884E+00 7.22871E-01 5.93289E-01 5.35105E-01 5.26757E-01 4 1.51039E+00 6.61083E-01 1.95055E+00 4.31095E+00 1.05926E+01 2.88509E+01 D- 1 2.64520E+01 4.59204E+00 2.63571E-01 8.19900E-02 2.95365E-02 1.21412E-02 2 5.00921E+00 1.65839E+00 7.95013E-01 7.32722E-01 7.59736E-01 8.80806E-01 D+ 1 2.53806E+01 4.51445E+00 2.67239E-01 8.41467E-02 3.06540E-02 1.27344E-02 2 4.80454E+00 1.63386E+00 8.04859E-01 7.50783E-01 7.87913E-01 9.24616E-01 *****************************************************************************************