Er [Xe]6s(2)4f(12) 26s23/20p16/16d13/13f Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 68.0 Atomic Mass = 168.0 Parameter Alpha = 1.563667E+08 Speed of Light = 137.0359895 S+ P- P+ D- D+ F- F+ Number of Closed Shells 6 4 4 2 2 0 0 Open Shells 0 0 0 0 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.30769231 0.0 0.0 0.0 0.0 0.0 6.0 6.0 2 0.52747253 0.0 0.0 0.0 0.0 0.0 5.0 7.0 3 0.16483516 0.0 0.0 0.0 0.0 0.0 4.0 8.0 ENERGIES Total Energy = -1.309226939802138E+04 Mass Energy = -1.309002668297326E+04 Kinetic Energy = 2.753536621544034E+04 Potential Energy = -2.753760893048846E+04 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ F- F+ 6.3375417569E+07 o 1.5276324336E+07 o o 4.3383519082E+06 o o 1.3437208144E+06 o o 4.4922850544E+05 o o o 1.5961523336E+05 o o o 6.0075761191E+04 o o o 2.3803071018E+04 o o o o o 9.8714155203E+03 o o o o o 4.2688323936E+03 o o o o o 1.9189541920E+03 o o o o o 8.9425712075E+02 o o o o o o o 4.3021844733E+02 o o o o o o o 2.1330966458E+02 o o o o o o o 1.0885210557E+02 o o o o o o o 5.6428991650E+01 o o o o o o o 2.9760816288E+01 o o o o o o o 1.5925497224E+01 o o o o o o o 8.3689936437E+00 o o o o o o o 4.2850652169E+00 o o o o o o o 2.1277739276E+00 o o o o o o o 1.0017337540E+00 o o o o o o o 4.4432540249E-01 o o o o o o o 1.7974418172E-01 o o o o o 6.6226400868E-02 o 2.5774053617E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 6.3375417569E+07 1.0000000000E+00 1.0000000000E+00 2 1.5276324336E+07 1.0000000000E+00 1.0000000000E+00 3 4.3383519082E+06 1.0000000000E+00 1.0000000000E+00 4 1.3437208144E+06 1.0000000000E+00 1.0000000000E+00 5 4.4922850544E+05 1.0000000000E+00 1.0000000000E+00 6 1.5961523336E+05 1.0000000000E+00 1.0000000000E+00 7 6.0075761191E+04 1.0000000000E+00 1.0000000000E+00 8 2.3803071018E+04 1.0000000000E+00 1.0000000000E+00 9 9.8714155203E+03 1.0000000000E+00 1.0000000000E+00 10 4.2688323936E+03 1.0000000000E+00 1.0000000000E+00 11 1.9189541920E+03 1.0000000000E+00 1.0000000000E+00 12 8.9425712075E+02 1.0000000000E+00 1.0000000000E+00 13 4.3021844733E+02 1.0000000000E+00 1.0000000000E+00 14 2.1330966458E+02 1.0000000000E+00 1.0000000000E+00 15 1.0885210557E+02 1.0000000000E+00 1.0000000000E+00 16 5.6428991650E+01 1.0000000000E+00 1.0000000000E+00 17 2.9760816288E+01 1.0000000000E+00 1.0000000000E+00 18 1.5925497224E+01 1.0000000000E+00 1.0000000000E+00 19 8.3689936437E+00 1.0000000000E+00 1.0000000000E+00 20 4.2850652169E+00 1.0000000000E+00 1.0000000000E+00 21 2.1277739276E+00 1.0000000000E+00 1.0000000000E+00 22 1.0017337540E+00 1.0000000000E+00 1.0000000000E+00 23 4.4432540249E-01 1.0000000000E+00 1.0000000000E+00 24 1.7974418172E-01 1.0000000000E+00 1.0000000000E+00 25 6.6226400868E-02 1.0000000000E+00 1.0000000000E+00 26 2.5774053617E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.5276324336E+07 1.0000000000E+00 1.0000000000E+00 2 4.3383519082E+06 1.0000000000E+00 1.0000000000E+00 3 1.3437208144E+06 1.0000000000E+00 1.0000000000E+00 4 4.4922850544E+05 1.0000000000E+00 1.0000000000E+00 5 1.5961523336E+05 1.0000000000E+00 1.0000000000E+00 6 6.0075761191E+04 1.0000000000E+00 1.0000000000E+00 7 2.3803071018E+04 1.0000000000E+00 1.0000000000E+00 8 9.8714155203E+03 1.0000000000E+00 1.0000000000E+00 9 4.2688323936E+03 1.0000000000E+00 1.0000000000E+00 10 1.9189541920E+03 1.0000000000E+00 1.0000000000E+00 11 8.9425712075E+02 1.0000000000E+00 1.0000000000E+00 12 4.3021844733E+02 1.0000000000E+00 1.0000000000E+00 13 2.1330966458E+02 1.0000000000E+00 1.0000000000E+00 14 1.0885210557E+02 1.0000000000E+00 1.0000000000E+00 15 5.6428991650E+01 1.0000000000E+00 1.0000000000E+00 16 2.9760816288E+01 1.0000000000E+00 1.0000000000E+00 17 1.5925497224E+01 1.0000000000E+00 1.0000000000E+00 18 8.3689936437E+00 1.0000000000E+00 1.0000000000E+00 19 4.2850652169E+00 1.0000000000E+00 1.0000000000E+00 20 2.1277739276E+00 1.0000000000E+00 1.0000000000E+00 21 1.0017337540E+00 1.0000000000E+00 1.0000000000E+00 22 4.4432540249E-01 1.0000000000E+00 1.0000000000E+00 23 1.7974418172E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 4.4922850544E+05 1.0000000000E+00 1.0000000000E+00 2 1.5961523336E+05 1.0000000000E+00 1.0000000000E+00 3 6.0075761191E+04 1.0000000000E+00 1.0000000000E+00 4 2.3803071018E+04 1.0000000000E+00 1.0000000000E+00 5 9.8714155203E+03 1.0000000000E+00 1.0000000000E+00 6 4.2688323936E+03 1.0000000000E+00 1.0000000000E+00 7 1.9189541920E+03 1.0000000000E+00 1.0000000000E+00 8 8.9425712075E+02 1.0000000000E+00 1.0000000000E+00 9 4.3021844733E+02 1.0000000000E+00 1.0000000000E+00 10 2.1330966458E+02 1.0000000000E+00 1.0000000000E+00 11 1.0885210557E+02 1.0000000000E+00 1.0000000000E+00 12 5.6428991650E+01 1.0000000000E+00 1.0000000000E+00 13 2.9760816288E+01 1.0000000000E+00 1.0000000000E+00 14 1.5925497224E+01 1.0000000000E+00 1.0000000000E+00 15 8.3689936437E+00 1.0000000000E+00 1.0000000000E+00 16 4.2850652169E+00 1.0000000000E+00 1.0000000000E+00 17 2.1277739276E+00 1.0000000000E+00 1.0000000000E+00 18 1.0017337540E+00 1.0000000000E+00 1.0000000000E+00 19 4.4432540249E-01 1.0000000000E+00 1.0000000000E+00 20 1.7974418172E-01 1.0000000000E+00 1.0000000000E+00 D- 1 2.3803071018E+04 1.0000000000E+00 1.0000000000E+00 2 9.8714155203E+03 1.0000000000E+00 1.0000000000E+00 3 4.2688323936E+03 1.0000000000E+00 1.0000000000E+00 4 1.9189541920E+03 1.0000000000E+00 1.0000000000E+00 5 8.9425712075E+02 1.0000000000E+00 1.0000000000E+00 6 4.3021844733E+02 1.0000000000E+00 1.0000000000E+00 7 2.1330966458E+02 1.0000000000E+00 1.0000000000E+00 8 1.0885210557E+02 1.0000000000E+00 1.0000000000E+00 9 5.6428991650E+01 1.0000000000E+00 1.0000000000E+00 10 2.9760816288E+01 1.0000000000E+00 1.0000000000E+00 11 1.5925497224E+01 1.0000000000E+00 1.0000000000E+00 12 8.3689936437E+00 1.0000000000E+00 1.0000000000E+00 13 4.2850652169E+00 1.0000000000E+00 1.0000000000E+00 14 2.1277739276E+00 1.0000000000E+00 1.0000000000E+00 15 1.0017337540E+00 1.0000000000E+00 1.0000000000E+00 16 4.4432540249E-01 1.0000000000E+00 1.0000000000E+00 D+ 1 2.3803071018E+04 1.0000000000E+00 1.0000000000E+00 2 9.8714155203E+03 1.0000000000E+00 1.0000000000E+00 3 4.2688323936E+03 1.0000000000E+00 1.0000000000E+00 4 1.9189541920E+03 1.0000000000E+00 1.0000000000E+00 5 8.9425712075E+02 1.0000000000E+00 1.0000000000E+00 6 4.3021844733E+02 1.0000000000E+00 1.0000000000E+00 7 2.1330966458E+02 1.0000000000E+00 1.0000000000E+00 8 1.0885210557E+02 1.0000000000E+00 1.0000000000E+00 9 5.6428991650E+01 1.0000000000E+00 1.0000000000E+00 10 2.9760816288E+01 1.0000000000E+00 1.0000000000E+00 11 1.5925497224E+01 1.0000000000E+00 1.0000000000E+00 12 8.3689936437E+00 1.0000000000E+00 1.0000000000E+00 13 4.2850652169E+00 1.0000000000E+00 1.0000000000E+00 14 2.1277739276E+00 1.0000000000E+00 1.0000000000E+00 15 1.0017337540E+00 1.0000000000E+00 1.0000000000E+00 16 4.4432540249E-01 1.0000000000E+00 1.0000000000E+00 F- 1 8.9425712075E+02 1.0000000000E+00 1.0000000000E+00 2 4.3021844733E+02 1.0000000000E+00 1.0000000000E+00 3 2.1330966458E+02 1.0000000000E+00 1.0000000000E+00 4 1.0885210557E+02 1.0000000000E+00 1.0000000000E+00 5 5.6428991650E+01 1.0000000000E+00 1.0000000000E+00 6 2.9760816288E+01 1.0000000000E+00 1.0000000000E+00 7 1.5925497224E+01 1.0000000000E+00 1.0000000000E+00 8 8.3689936437E+00 1.0000000000E+00 1.0000000000E+00 9 4.2850652169E+00 1.0000000000E+00 1.0000000000E+00 10 2.1277739276E+00 1.0000000000E+00 1.0000000000E+00 11 1.0017337540E+00 1.0000000000E+00 1.0000000000E+00 12 4.4432540249E-01 1.0000000000E+00 1.0000000000E+00 13 1.7974418172E-01 1.0000000000E+00 1.0000000000E+00 F+ 1 8.9425712075E+02 1.0000000000E+00 1.0000000000E+00 2 4.3021844733E+02 1.0000000000E+00 1.0000000000E+00 3 2.1330966458E+02 1.0000000000E+00 1.0000000000E+00 4 1.0885210557E+02 1.0000000000E+00 1.0000000000E+00 5 5.6428991650E+01 1.0000000000E+00 1.0000000000E+00 6 2.9760816288E+01 1.0000000000E+00 1.0000000000E+00 7 1.5925497224E+01 1.0000000000E+00 1.0000000000E+00 8 8.3689936437E+00 1.0000000000E+00 1.0000000000E+00 9 4.2850652169E+00 1.0000000000E+00 1.0000000000E+00 10 2.1277739276E+00 1.0000000000E+00 1.0000000000E+00 11 1.0017337540E+00 1.0000000000E+00 1.0000000000E+00 12 4.4432540249E-01 1.0000000000E+00 1.0000000000E+00 13 1.7974418172E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -2.1252554E+03 -3.6161461E+02 -8.3014278E+01 -1.7344429E+01 -2.3187409E+00 -1.9200537E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 9.4964831E-05 -3.5100802E-05 1.6457746E-05 -7.9606067E-06 3.0554955E-06 7.4689827E-07 2 2.6572156E-04 -9.8528545E-05 4.6217577E-05 -2.2355554E-05 8.5799658E-06 2.0969630E-06 3 6.5640806E-04 -2.4445736E-04 1.1475580E-04 -5.5524708E-05 2.1314006E-05 5.2104606E-06 4 1.5037645E-03 -5.6379637E-04 2.6491120E-04 -1.2818232E-04 4.9197604E-05 1.2023120E-05 5 3.4365077E-03 -1.3000049E-03 6.1176061E-04 -2.9618995E-04 1.1371982E-04 2.7804064E-05 6 7.8451540E-03 -3.0017015E-03 1.4147428E-03 -6.8496943E-04 2.6291152E-04 6.4241386E-05 7 1.7925548E-02 -6.9584450E-03 3.2878517E-03 -1.5935585E-03 6.1204931E-04 1.4968341E-04 8 4.0555381E-02 -1.6060542E-02 7.6098309E-03 -3.6883224E-03 1.4158097E-03 3.4585118E-04 9 8.8182374E-02 -3.6113025E-02 1.7213751E-02 -8.3622210E-03 3.2139850E-03 7.8638142E-04 10 1.7416810E-01 -7.5943367E-02 3.6557120E-02 -1.7778369E-02 6.8276483E-03 1.6670287E-03 11 2.8304653E-01 -1.3944996E-01 6.8644689E-02 -3.3620740E-02 1.2951775E-02 3.1728544E-03 12 3.1584203E-01 -1.9027791E-01 9.7091400E-02 -4.7805414E-02 1.8387820E-02 4.4800458E-03 13 1.7657221E-01 -9.8500747E-02 5.0739216E-02 -2.5432174E-02 9.9299892E-03 2.4742902E-03 14 2.7842766E-02 2.6233488E-01 -1.9505151E-01 1.0597029E-01 -4.1975233E-02 -1.0408267E-02 15 1.6587849E-03 5.5795343E-01 -5.4043947E-01 3.0945952E-01 -1.2271148E-01 -2.9855905E-02 16 -9.0063103E-04 3.1431268E-01 -3.5597428E-01 2.3010774E-01 -9.6373037E-02 -2.4409921E-02 17 7.0950805E-04 3.6288130E-02 5.5586271E-01 -5.0550532E-01 2.2847551E-01 5.8279951E-02 18 -5.7093361E-04 2.9746871E-03 7.2012246E-01 -9.3977533E-01 4.4362516E-01 1.0879789E-01 19 3.6243909E-04 -1.4047422E-03 1.5043400E-01 1.8398758E-01 -1.2308540E-01 -2.7412677E-02 20 -2.0324924E-04 6.0620088E-04 8.3920262E-03 9.6481528E-01 -7.3832060E-01 -2.0580343E-01 21 1.0829995E-04 -3.8301223E-04 -6.8086864E-04 3.3744379E-01 -4.0871795E-01 -1.0620512E-01 22 -5.1827007E-05 1.8478805E-04 6.4188852E-04 4.2011944E-03 6.5382727E-01 1.9650940E-01 23 2.2730631E-05 -7.7017055E-05 -3.7980789E-04 4.3656880E-03 7.2026141E-01 3.9553944E-01 24 -9.3513898E-06 3.2729118E-05 1.4471868E-04 -1.3546022E-03 7.9253533E-02 1.0728959E-01 25 3.6648193E-06 -1.2777447E-05 -5.9115374E-05 5.5274924E-04 -2.7032521E-03 -6.8884977E-01 26 -1.0711778E-06 3.7366893E-06 1.7414566E-05 -1.6196647E-04 4.1463806E-04 -5.2454142E-01 *** Small-Component *** 27 1.3431814E-04 -4.9534546E-05 2.3219387E-05 -1.1232519E-05 4.3121028E-06 1.0544013E-06 28 5.1339079E-04 -1.8934007E-04 8.8733647E-05 -4.2905440E-05 1.6463633E-05 4.0226952E-06 29 1.2080539E-03 -4.4577978E-04 2.0898118E-04 -1.0109951E-04 3.8812251E-05 9.4906342E-06 30 2.5852896E-03 -9.5464198E-04 4.4746388E-04 -2.1635809E-04 8.3016157E-05 2.0281886E-05 31 5.1626535E-03 -1.9095229E-03 8.9555586E-04 -4.3331728E-04 1.6636676E-04 4.0686163E-05 32 9.8280495E-03 -3.6460672E-03 1.7102294E-03 -8.2700341E-04 3.1730355E-04 7.7510184E-05 33 1.7749989E-02 -6.6297168E-03 3.1145174E-03 -1.5077151E-03 5.7898265E-04 1.4162195E-04 34 3.0391450E-02 -1.1510429E-02 5.4173929E-03 -2.6213797E-03 1.0057995E-03 2.4564036E-04 35 4.8297197E-02 -1.8852084E-02 8.9233885E-03 -4.3282159E-03 1.6630768E-03 4.0695141E-04 36 6.8157933E-02 -2.8302889E-02 1.3529493E-02 -6.5687758E-03 2.5216449E-03 6.1558940E-04 37 7.8198500E-02 -3.6745439E-02 1.7973771E-02 -8.7908319E-03 3.3855772E-03 8.2940763E-04 38 6.1404537E-02 -3.5442871E-02 1.7999604E-02 -8.8532511E-03 3.4044760E-03 8.2942516E-04 39 2.4195176E-02 -1.3255097E-02 6.8692737E-03 -3.4467245E-03 1.3455823E-03 3.3504885E-04 40 2.7069852E-03 2.3911045E-02 -1.7618251E-02 9.5548083E-03 -3.7836483E-03 -9.3835382E-04 41 1.1442806E-04 3.6899377E-02 -3.5493321E-02 2.0298805E-02 -8.0470365E-03 -1.9577518E-03 42 -4.5099597E-05 1.5027944E-02 -1.6969856E-02 1.0968302E-02 -4.5929351E-03 -1.1631389E-03 43 2.5903195E-05 1.2621421E-03 1.9131589E-02 -1.7365895E-02 7.8461392E-03 2.0014466E-03 44 -1.5205603E-05 7.5208868E-05 1.8188776E-02 -2.3703848E-02 1.1187965E-02 2.7438193E-03 45 7.0064428E-06 -2.5681950E-05 2.7549078E-03 3.3549066E-03 -2.2435129E-03 -4.9940717E-04 46 -2.8145188E-06 7.8853696E-06 1.1035946E-04 1.2624328E-02 -9.6574842E-03 -2.6918723E-03 47 1.0558265E-06 -3.4962408E-06 -6.5010684E-06 3.1119987E-03 -3.7683257E-03 -9.7923337E-04 48 -3.4652530E-07 1.1478086E-06 4.1658310E-06 2.6562498E-05 4.1354862E-03 1.2428717E-03 49 1.0114039E-07 -3.1339366E-07 -1.6459129E-06 1.8405002E-05 3.0342687E-03 1.6662295E-03 50 -2.6408350E-08 8.2619018E-08 4.0630156E-07 -3.6338278E-06 2.1235530E-04 2.8746937E-04 51 6.2577664E-09 -1.8560942E-08 -1.0358350E-07 9.0046291E-07 -4.3963565E-06 -1.1203038E-03 52 -1.1324381E-09 3.0444217E-09 2.0047576E-08 -1.6475535E-07 4.2059834E-07 -5.3219212E-04 2P- 3P- 4P- 5P- -3.4360087E+02 -7.5123751E+01 -1.4138348E+01 -1.3549121E+00 ------------ ------------ ------------ ------------ *** Large-Component *** 1 5.4744145E-05 -2.7060413E-05 -1.2896540E-05 4.4721341E-06 2 8.8193092E-05 -4.3597980E-05 -2.0777114E-05 7.2044007E-06 3 2.3041785E-04 -1.1392526E-04 -5.4299650E-05 1.8830380E-05 4 4.4097815E-04 -2.1810066E-04 -1.0394392E-04 3.6040880E-05 5 9.2683619E-04 -4.5875752E-04 -2.1873108E-04 7.5865044E-05 6 1.8400137E-03 -9.1206069E-04 -4.3482174E-04 1.5075557E-04 7 3.8804206E-03 -1.9295933E-03 -9.2118905E-04 3.1965820E-04 8 8.5683482E-03 -4.2829571E-03 -2.0451219E-03 7.0909231E-04 9 2.0344422E-02 -1.0269355E-02 -4.9207148E-03 1.7092630E-03 10 4.9730663E-02 -2.5508246E-02 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