Se [Ar]4s(2)3d(10)4p(4) 21s18/16p11/11d Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 34.0 Atomic Mass = 80.0 Parameter Alpha = 2.413016E+08 Speed of Light = 137.0359895 S+ P- P+ D- D+ Number of Closed Shells 4 2 2 1 1 Open Shells 0 1 1 0 0 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 2.0 2.0 0.0 0.0 2 0.53333333 0.0 1.0 3.0 0.0 0.0 3 0.06666667 0.0 0.0 4.0 0.0 0.0 ENERGIES Total Energy = -2.428587390556007E+03 Mass Energy = -2.428553059615381E+03 Kinetic Energy = 4.916392213560207E+03 Potential Energy = -4.916426544500833E+03 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ 3.1310657180E+07 o 4.5398608756E+06 o 9.4155076927E+05 o 2.3740033008E+05 o o 6.8667259233E+04 o o 2.2151042746E+04 o o o 7.7990292584E+03 o o o 2.9582400870E+03 o o o 1.1938860481E+03 o o o o o 5.0751819998E+02 o o o o o 2.2546165261E+02 o o o o o 1.0370421485E+02 o o o o o 4.8875918483E+01 o o o o o 2.3627599967E+01 o o o o o 1.1542701728E+01 o o o o o 5.5550912297E+00 o o o o o 2.6201047399E+00 o o o o o 1.2033326487E+00 o o o o o 4.9637038889E-01 o o o o o 2.0036942660E-01 o o o 7.6745639603E-02 o o o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 3.1310657180E+07 1.0000000000E+00 1.0000000000E+00 2 4.5398608756E+06 1.0000000000E+00 1.0000000000E+00 3 9.4155076927E+05 1.0000000000E+00 1.0000000000E+00 4 2.3740033008E+05 1.0000000000E+00 1.0000000000E+00 5 6.8667259233E+04 1.0000000000E+00 1.0000000000E+00 6 2.2151042746E+04 1.0000000000E+00 1.0000000000E+00 7 7.7990292584E+03 1.0000000000E+00 1.0000000000E+00 8 2.9582400870E+03 1.0000000000E+00 1.0000000000E+00 9 1.1938860481E+03 1.0000000000E+00 1.0000000000E+00 10 5.0751819998E+02 1.0000000000E+00 1.0000000000E+00 11 2.2546165261E+02 1.0000000000E+00 1.0000000000E+00 12 1.0370421485E+02 1.0000000000E+00 1.0000000000E+00 13 4.8875918483E+01 1.0000000000E+00 1.0000000000E+00 14 2.3627599967E+01 1.0000000000E+00 1.0000000000E+00 15 1.1542701728E+01 1.0000000000E+00 1.0000000000E+00 16 5.5550912297E+00 1.0000000000E+00 1.0000000000E+00 17 2.6201047399E+00 1.0000000000E+00 1.0000000000E+00 18 1.2033326487E+00 1.0000000000E+00 1.0000000000E+00 19 4.9637038889E-01 1.0000000000E+00 1.0000000000E+00 20 2.0036942660E-01 1.0000000000E+00 1.0000000000E+00 21 7.6745639603E-02 1.0000000000E+00 1.0000000000E+00 P- 1 2.3740033008E+05 1.0000000000E+00 1.0000000000E+00 2 6.8667259233E+04 1.0000000000E+00 1.0000000000E+00 3 2.2151042746E+04 1.0000000000E+00 1.0000000000E+00 4 7.7990292584E+03 1.0000000000E+00 1.0000000000E+00 5 2.9582400870E+03 1.0000000000E+00 1.0000000000E+00 6 1.1938860481E+03 1.0000000000E+00 1.0000000000E+00 7 5.0751819998E+02 1.0000000000E+00 1.0000000000E+00 8 2.2546165261E+02 1.0000000000E+00 1.0000000000E+00 9 1.0370421485E+02 1.0000000000E+00 1.0000000000E+00 10 4.8875918483E+01 1.0000000000E+00 1.0000000000E+00 11 2.3627599967E+01 1.0000000000E+00 1.0000000000E+00 12 1.1542701728E+01 1.0000000000E+00 1.0000000000E+00 13 5.5550912297E+00 1.0000000000E+00 1.0000000000E+00 14 2.6201047399E+00 1.0000000000E+00 1.0000000000E+00 15 1.2033326487E+00 1.0000000000E+00 1.0000000000E+00 16 4.9637038889E-01 1.0000000000E+00 1.0000000000E+00 17 2.0036942660E-01 1.0000000000E+00 1.0000000000E+00 18 7.6745639603E-02 1.0000000000E+00 1.0000000000E+00 P+ 1 2.2151042746E+04 1.0000000000E+00 1.0000000000E+00 2 7.7990292584E+03 1.0000000000E+00 1.0000000000E+00 3 2.9582400870E+03 1.0000000000E+00 1.0000000000E+00 4 1.1938860481E+03 1.0000000000E+00 1.0000000000E+00 5 5.0751819998E+02 1.0000000000E+00 1.0000000000E+00 6 2.2546165261E+02 1.0000000000E+00 1.0000000000E+00 7 1.0370421485E+02 1.0000000000E+00 1.0000000000E+00 8 4.8875918483E+01 1.0000000000E+00 1.0000000000E+00 9 2.3627599967E+01 1.0000000000E+00 1.0000000000E+00 10 1.1542701728E+01 1.0000000000E+00 1.0000000000E+00 11 5.5550912297E+00 1.0000000000E+00 1.0000000000E+00 12 2.6201047399E+00 1.0000000000E+00 1.0000000000E+00 13 1.2033326487E+00 1.0000000000E+00 1.0000000000E+00 14 4.9637038889E-01 1.0000000000E+00 1.0000000000E+00 15 2.0036942660E-01 1.0000000000E+00 1.0000000000E+00 16 7.6745639603E-02 1.0000000000E+00 1.0000000000E+00 D- 1 1.1938860481E+03 1.0000000000E+00 1.0000000000E+00 2 5.0751819998E+02 1.0000000000E+00 1.0000000000E+00 3 2.2546165261E+02 1.0000000000E+00 1.0000000000E+00 4 1.0370421485E+02 1.0000000000E+00 1.0000000000E+00 5 4.8875918483E+01 1.0000000000E+00 1.0000000000E+00 6 2.3627599967E+01 1.0000000000E+00 1.0000000000E+00 7 1.1542701728E+01 1.0000000000E+00 1.0000000000E+00 8 5.5550912297E+00 1.0000000000E+00 1.0000000000E+00 9 2.6201047399E+00 1.0000000000E+00 1.0000000000E+00 10 1.2033326487E+00 1.0000000000E+00 1.0000000000E+00 11 4.9637038889E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 1.1938860481E+03 1.0000000000E+00 1.0000000000E+00 2 5.0751819998E+02 1.0000000000E+00 1.0000000000E+00 3 2.2546165261E+02 1.0000000000E+00 1.0000000000E+00 4 1.0370421485E+02 1.0000000000E+00 1.0000000000E+00 5 4.8875918483E+01 1.0000000000E+00 1.0000000000E+00 6 2.3627599967E+01 1.0000000000E+00 1.0000000000E+00 7 1.1542701728E+01 1.0000000000E+00 1.0000000000E+00 8 5.5550912297E+00 1.0000000000E+00 1.0000000000E+00 9 2.6201047399E+00 1.0000000000E+00 1.0000000000E+00 10 1.2033326487E+00 1.0000000000E+00 1.0000000000E+00 11 4.9637038889E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -4.6836718E+02 -6.2369859E+01 -9.2220237E+00 -8.6261891E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.5590651E-05 -5.0167882E-06 -1.9811729E-06 5.8194688E-07 2 6.0795934E-05 -1.9609682E-05 -7.7453831E-06 2.2746684E-06 3 2.1164274E-04 -6.8468029E-05 -2.7059354E-05 7.9504669E-06 4 7.1768262E-04 -2.3299762E-04 -9.2094154E-05 2.7043666E-05 5 2.3822522E-03 -7.7630898E-04 -3.0713331E-04 9.0276771E-05 6 7.6116066E-03 -2.4949575E-03 -9.8720594E-04 2.8986124E-04 7 2.2902024E-02 -7.5932284E-03 -3.0113722E-03 8.8573362E-04 8 6.2951955E-02 -2.1443661E-02 -8.5254475E-03 2.5040570E-03 9 1.5104385E-01 -5.4670600E-02 -2.1938355E-02 6.4672280E-03 10 2.8837037E-01 -1.1931261E-01 -4.8660699E-02 1.4334932E-02 11 3.6376117E-01 -1.9622725E-01 -8.3357465E-02 2.4826506E-02 12 2.1430015E-01 -1.5683087E-01 -7.0463090E-02 2.0897883E-02 13 3.1318111E-02 1.8991483E-01 1.0134929E-01 -3.0561078E-02 14 1.9597377E-03 5.9057802E-01 4.3455988E-01 -1.4201186E-01 15 -8.4514538E-04 3.6242392E-01 3.6772812E-01 -1.2133559E-01 16 5.6771202E-04 4.0965674E-02 -3.5519470E-01 1.3469921E-01 17 -3.9401468E-04 4.0971051E-03 -7.4116668E-01 4.0933576E-01 18 1.8727602E-04 -7.1342037E-04 -2.4048464E-01 2.6761005E-01 19 -8.2830662E-05 4.3478678E-04 9.7827942E-04 -4.9850892E-01 20 3.4520299E-05 -2.0985026E-04 -3.0480031E-03 -6.8106370E-01 21 -8.9280887E-06 5.0039828E-05 6.0353693E-04 -1.1767794E-01 *** Small-Component *** 22 5.0459095E-05 -1.6209379E-05 -6.4005833E-06 1.8804460E-06 23 1.8998427E-04 -6.1040217E-05 -2.4094654E-05 7.0740468E-06 24 5.2196114E-04 -1.6772144E-04 -6.6236226E-05 1.9463020E-05 25 1.2847667E-03 -4.1312880E-04 -1.6307781E-04 4.7870738E-05 26 2.8840884E-03 -9.2878250E-04 -3.6693470E-04 1.0784603E-04 27 6.0127118E-03 -1.9450823E-03 -7.6830671E-04 2.2550926E-04 28 1.1647407E-02 -3.8092578E-03 -1.5081664E-03 4.4351696E-04 29 2.0681435E-02 -6.9505164E-03 -2.7586228E-03 8.1000781E-04 30 3.2397179E-02 -1.1577492E-02 -4.6386982E-03 1.3671804E-03 31 4.0952084E-02 -1.6744467E-02 -6.8194657E-03 2.0084861E-03 32 3.4718951E-02 -1.8530648E-02 -7.8631656E-03 2.3415542E-03 33 1.3928186E-02 -1.0115554E-02 -4.5434115E-03 1.3474605E-03 34 1.3989414E-03 8.3561884E-03 4.4493023E-03 -1.3410722E-03 35 6.1075382E-05 1.8149151E-02 1.3335892E-02 -4.3573841E-03 36 -1.8595332E-05 7.7924733E-03 7.8988900E-03 -2.6063199E-03 37 8.6965496E-06 6.1082871E-04 -5.2889429E-03 2.0051741E-03 38 -4.1516103E-06 4.2083247E-05 -7.5826357E-03 4.1869871E-03 39 1.3506703E-06 -5.0152883E-06 -1.6675672E-03 1.8553239E-03 40 -3.8929087E-07 1.9648883E-06 4.3797341E-06 -2.2195663E-03 41 1.0558310E-07 -6.0542323E-07 -8.6334362E-06 -1.9266592E-03 42 -1.7785135E-08 9.0913130E-08 1.0595758E-06 -2.0602776E-04 2P- 3P- 4P- -5.5712620E+01 -6.8815088E+00 -4.0139730E-01 ------------ ------------ ------------ *** Large-Component *** 1 6.5821564E-05 -2.6155539E-05 6.3334535E-06 2 8.5283493E-05 -3.3902486E-05 8.1933019E-06 3 2.9535030E-04 -1.1748536E-04 2.8500598E-05 4 7.4540131E-04 -2.9696386E-04 7.1661951E-05 5 2.4609204E-03 -9.8318588E-04 2.3903027E-04 6 8.2456662E-03 -3.3124323E-03 7.9977885E-04 7 2.7464378E-02 -1.1160515E-02 2.7186387E-03 8 8.1752886E-02 -3.4032778E-02 8.2556967E-03 9 1.9979462E-01 -8.6589041E-02 2.1267021E-02 10 3.4972135E-01 -1.6033043E-01 3.9321817E-02 11 3.5490326E-01 -1.6101477E-01 4.0110065E-02 12 1.4949314E-01 7.9910587E-02 -2.8451888E-02 13 1.6763480E-02 4.2947047E-01 -1.2690920E-01 14 1.5555429E-03 4.7115123E-01 -1.6802959E-01 15 -1.7602637E-05 1.5803885E-01 -1.0250835E-03 16 9.5926809E-05 6.6220513E-03 3.7956786E-01 17 -5.0828025E-05 1.5337737E-03 5.2921277E-01 18 9.9949682E-06 -4.8800699E-05 2.3464257E-01 *** Small-Component *** 19 1.2505841E-05 -4.9762862E-06 1.2123926E-06 20 3.1383221E-05 -1.2488476E-05 2.9975777E-06 21 9.6815967E-05 -3.8573454E-05 9.4088057E-06 22 2.7722947E-04 -1.1054366E-04 2.6599082E-05 23 7.6741438E-04 -3.0680795E-04 7.4708925E-05 24 1.9871199E-03 -7.9843409E-04 1.9266651E-04 25 4.6909329E-03 -1.9065067E-03 4.6454184E-04 26 9.6942800E-03 -4.0360165E-03 9.7896427E-04 27 1.6346165E-02 -7.0865953E-03 1.7406855E-03 28 1.9799306E-02 -9.0823347E-03 2.2275523E-03 29 1.3999590E-02 -6.3610107E-03 1.5849781E-03 30 4.0997467E-03 2.2194727E-03 -7.8911160E-04 31 2.9279160E-04 8.2608319E-03 -2.4405699E-03 32 3.3830172E-06 6.2240880E-03 -2.2193985E-03 33 -1.0379676E-05 1.4155317E-03 -9.6680493E-06 34 -5.9148729E-06 3.8582347E-05 2.1814356E-03 35 -2.4576960E-06 5.7997582E-06 1.9325972E-03 36 -2.5680123E-06 1.0149486E-07 5.3021116E-04 2P+ 3P+ 4P+ -5.4162809E+01 -6.6528703E+00 -3.8632803E-01 ------------ ------------ ------------ *** Large-Component *** 1 7.9478785E-05 -3.1696399E-05 7.6708397E-06 2 3.0323942E-04 -1.2099560E-04 2.8940998E-05 3 1.5456287E-03 -6.1840688E-04 1.4978107E-04 4 6.4115074E-03 -2.5770439E-03 6.1845742E-04 5 2.3920226E-02 -9.7245295E-03 2.3563390E-03 6 7.5584460E-02 -3.1457097E-02 7.5888500E-03 7 1.9174360E-01 -8.3066271E-02 2.0283579E-02 8 3.4573188E-01 -1.5847114E-01 3.8659610E-02 9 3.6231758E-01 -1.6708228E-01 4.1430736E-02 10 1.5941908E-01 6.4372538E-02 -2.3729711E-02 11 1.9099813E-02 4.1845105E-01 -1.2262530E-01 12 1.6562020E-03 4.8013653E-01 -1.6910436E-01 13 1.2772190E-07 1.7065017E-01 -1.3565579E-02 14 9.6584469E-05 8.0856945E-03 3.6488311E-01 15 -5.1875156E-05 1.5984539E-03 5.3113536E-01 16 9.8394089E-06 -1.9431436E-05 2.5385074E-01 *** Small-Component *** 17 7.7460911E-05 -3.0843539E-05 7.4700227E-06 18 1.9708429E-04 -7.8495901E-05 1.8760388E-05 19 6.4073593E-04 -2.5592130E-04 6.1991618E-05 20 1.7442244E-03 -6.9988114E-04 1.6790514E-04 21 4.3116162E-03 -1.7500989E-03 4.2401181E-04 22 9.1746739E-03 -3.8127720E-03 9.1962256E-04 23 1.5870140E-02 -6.8666008E-03 1.6765051E-03 24 1.9701612E-02 -9.0209260E-03 2.2004118E-03 25 1.4376435E-02 -6.6249979E-03 1.6427176E-03 26 4.4242369E-03 1.7803444E-03 -6.5646162E-04 27 3.6759328E-04 8.0455117E-03 -2.3574072E-03 28 2.1954389E-05 6.3412433E-03 -2.2331201E-03 29 -3.2118930E-08 1.5275397E-03 -1.2149328E-04 30 5.6958187E-07 4.6470960E-05 2.0973496E-03 31 -1.9553317E-07 5.8434579E-06 1.9397331E-03 32 2.4107630E-08 -4.5644454E-08 5.7375782E-04 3D- -2.6201411E+00 ------------ *** Large-Component *** 1 1.3012861E-04 2 4.8036878E-04 3 2.5638753E-03 4 1.1022021E-02 5 3.8706520E-02 6 1.0706723E-01 7 2.2723115E-01 8 3.3521658E-01 9 3.3527086E-01 10 2.0026823E-01 11 4.7178837E-02 *** Small-Component *** 12 3.3442395E-05 13 9.7850788E-05 14 3.5439074E-04 15 1.0646102E-03 16 2.5889126E-03 17 5.0047847E-03 18 7.4380236E-03 19 7.6202760E-03 20 5.2358795E-03 21 2.1198499E-03 22 3.2027352E-04 3D+ -2.5845240E+00 ------------ *** Large-Component *** 1 9.5849080E-05 2 4.3545988E-04 3 2.3798880E-03 4 1.0612179E-02 5 3.7798217E-02 6 1.0550325E-01 7 2.2508379E-01 8 3.3398684E-01 9 3.3665788E-01 10 2.0349529E-01 11 4.8824014E-02 *** Small-Component *** 12 3.0526688E-05 13 9.2747597E-05 14 3.4045492E-04 15 1.0366139E-03 16 2.5426143E-03 17 4.9436127E-03 18 7.3782763E-03 19 7.5977917E-03 20 5.2604327E-03 21 2.1550177E-03 22 3.3207966E-04 RADIAL MOMENTS Sym Orb S+ 1 2.47894E+03 3.45655E+01 4.40631E-02 2.61431E-03 1.95400E-04 1.76518E-05 2 2.57041E+02 7.71406E+00 1.95025E-01 4.49235E-02 1.18096E-02 3.50899E-03 3 4.12529E+01 2.50265E+00 5.71053E-01 3.74921E-01 2.74635E-01 2.22932E-01 4 3.80841E+00 7.10799E-01 1.83755E+00 3.88373E+00 9.28898E+00 2.50396E+01 P- 1 8.29551E+01 7.64499E+00 1.68516E-01 3.48651E-02 8.58650E-03 2.46333E-03 2 1.29214E+01 2.37518E+00 5.81210E-01 3.95713E-01 3.05619E-01 2.65807E-01 3 9.43907E-01 5.72582E-01 2.27154E+00 6.05724E+00 1.86576E+01 6.57999E+01 P+ 1 7.50468E+01 7.41220E+00 1.72251E-01 3.63015E-02 9.09150E-03 2.65004E-03 2 1.17368E+01 2.32198E+00 5.91026E-01 4.09036E-01 3.21128E-01 2.83946E-01 3 8.61499E-01 5.60633E-01 2.31568E+00 6.29518E+00 1.97621E+01 7.09659E+01 D- 1 5.48252E+00 2.04369E+00 6.22312E-01 4.80426E-01 4.50490E-01 5.03689E-01 D+ 1 5.39464E+00 2.02897E+00 6.26514E-01 4.86880E-01 4.59562E-01 5.17203E-01