Gd [Xe]6s(2)4f(7)5d(1) 26s23/20p18/18d13/13f Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 64.0 Atomic Mass = 158.0 Parameter Alpha = 1.621588E+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 1 1 1 1 Conf Weight Open Shell Occupation Numbers 1 0.00093240 0.0 0.0 0.0 1.0 0.0 6.0 1.0 2 0.01958042 0.0 0.0 0.0 1.0 0.0 5.0 2.0 3 0.09790210 0.0 0.0 0.0 1.0 0.0 4.0 3.0 4 0.16317016 0.0 0.0 0.0 1.0 0.0 3.0 4.0 5 0.09790210 0.0 0.0 0.0 1.0 0.0 2.0 5.0 6 0.01958042 0.0 0.0 0.0 1.0 0.0 1.0 6.0 7 0.00093240 0.0 0.0 0.0 1.0 0.0 0.0 7.0 8 0.00139860 0.0 0.0 0.0 0.0 1.0 6.0 1.0 9 0.02937063 0.0 0.0 0.0 0.0 1.0 5.0 2.0 10 0.14685315 0.0 0.0 0.0 0.0 1.0 4.0 3.0 11 0.24475524 0.0 0.0 0.0 0.0 1.0 3.0 4.0 12 0.14685315 0.0 0.0 0.0 0.0 1.0 2.0 5.0 13 0.02937063 0.0 0.0 0.0 0.0 1.0 1.0 6.0 14 0.00139860 0.0 0.0 0.0 0.0 1.0 0.0 7.0 ENERGIES Total Energy = -1.127422926078824E+04 Mass Energy = -1.127275410115224E+04 Kinetic Energy = 2.356413002648855E+04 Potential Energy = -2.356560518612455E+04 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ D- D+ F- F+ 6.1550296481E+07 o 1.4208799136E+07 o o 3.9137716259E+06 o o 1.1852261026E+06 o o 3.9045083725E+05 o o o 1.3762178714E+05 o o o 5.1530634609E+04 o o o 2.0365543048E+04 o o o o o 8.4480624281E+03 o o o o o 3.6604243805E+03 o o o o o 1.6499388438E+03 o o o o o 7.7138138686E+02 o o o o o o o 3.7227643005E+02 o o o o o o o 1.8513575766E+02 o o o o o o o 9.4726854775E+01 o o o o o o o 4.9176322389E+01 o o o o o o o 2.5939820276E+01 o o o o o o o 1.3900338538E+01 o o o o o o o 7.3113732671E+00 o o o o o o o 3.7593610815E+00 o o o o o o o 1.8860575441E+00 o o o o o o o 9.0133307941E-01 o o o o o o o 4.0862753257E-01 o o o o o o o 1.6750248015E-01 o o o o o o o 6.1068707331E-02 o o o 2.4420398374E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 6.1550296481E+07 1.0000000000E+00 1.0000000000E+00 2 1.4208799136E+07 1.0000000000E+00 1.0000000000E+00 3 3.9137716259E+06 1.0000000000E+00 1.0000000000E+00 4 1.1852261026E+06 1.0000000000E+00 1.0000000000E+00 5 3.9045083725E+05 1.0000000000E+00 1.0000000000E+00 6 1.3762178714E+05 1.0000000000E+00 1.0000000000E+00 7 5.1530634609E+04 1.0000000000E+00 1.0000000000E+00 8 2.0365543048E+04 1.0000000000E+00 1.0000000000E+00 9 8.4480624281E+03 1.0000000000E+00 1.0000000000E+00 10 3.6604243805E+03 1.0000000000E+00 1.0000000000E+00 11 1.6499388438E+03 1.0000000000E+00 1.0000000000E+00 12 7.7138138686E+02 1.0000000000E+00 1.0000000000E+00 13 3.7227643005E+02 1.0000000000E+00 1.0000000000E+00 14 1.8513575766E+02 1.0000000000E+00 1.0000000000E+00 15 9.4726854775E+01 1.0000000000E+00 1.0000000000E+00 16 4.9176322389E+01 1.0000000000E+00 1.0000000000E+00 17 2.5939820276E+01 1.0000000000E+00 1.0000000000E+00 18 1.3900338538E+01 1.0000000000E+00 1.0000000000E+00 19 7.3113732671E+00 1.0000000000E+00 1.0000000000E+00 20 3.7593610815E+00 1.0000000000E+00 1.0000000000E+00 21 1.8860575441E+00 1.0000000000E+00 1.0000000000E+00 22 9.0133307941E-01 1.0000000000E+00 1.0000000000E+00 23 4.0862753257E-01 1.0000000000E+00 1.0000000000E+00 24 1.6750248015E-01 1.0000000000E+00 1.0000000000E+00 25 6.1068707331E-02 1.0000000000E+00 1.0000000000E+00 26 2.4420398374E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.4208799136E+07 1.0000000000E+00 1.0000000000E+00 2 3.9137716259E+06 1.0000000000E+00 1.0000000000E+00 3 1.1852261026E+06 1.0000000000E+00 1.0000000000E+00 4 3.9045083725E+05 1.0000000000E+00 1.0000000000E+00 5 1.3762178714E+05 1.0000000000E+00 1.0000000000E+00 6 5.1530634609E+04 1.0000000000E+00 1.0000000000E+00 7 2.0365543048E+04 1.0000000000E+00 1.0000000000E+00 8 8.4480624281E+03 1.0000000000E+00 1.0000000000E+00 9 3.6604243805E+03 1.0000000000E+00 1.0000000000E+00 10 1.6499388438E+03 1.0000000000E+00 1.0000000000E+00 11 7.7138138686E+02 1.0000000000E+00 1.0000000000E+00 12 3.7227643005E+02 1.0000000000E+00 1.0000000000E+00 13 1.8513575766E+02 1.0000000000E+00 1.0000000000E+00 14 9.4726854775E+01 1.0000000000E+00 1.0000000000E+00 15 4.9176322389E+01 1.0000000000E+00 1.0000000000E+00 16 2.5939820276E+01 1.0000000000E+00 1.0000000000E+00 17 1.3900338538E+01 1.0000000000E+00 1.0000000000E+00 18 7.3113732671E+00 1.0000000000E+00 1.0000000000E+00 19 3.7593610815E+00 1.0000000000E+00 1.0000000000E+00 20 1.8860575441E+00 1.0000000000E+00 1.0000000000E+00 21 9.0133307941E-01 1.0000000000E+00 1.0000000000E+00 22 4.0862753257E-01 1.0000000000E+00 1.0000000000E+00 23 1.6750248015E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 3.9045083725E+05 1.0000000000E+00 1.0000000000E+00 2 1.3762178714E+05 1.0000000000E+00 1.0000000000E+00 3 5.1530634609E+04 1.0000000000E+00 1.0000000000E+00 4 2.0365543048E+04 1.0000000000E+00 1.0000000000E+00 5 8.4480624281E+03 1.0000000000E+00 1.0000000000E+00 6 3.6604243805E+03 1.0000000000E+00 1.0000000000E+00 7 1.6499388438E+03 1.0000000000E+00 1.0000000000E+00 8 7.7138138686E+02 1.0000000000E+00 1.0000000000E+00 9 3.7227643005E+02 1.0000000000E+00 1.0000000000E+00 10 1.8513575766E+02 1.0000000000E+00 1.0000000000E+00 11 9.4726854775E+01 1.0000000000E+00 1.0000000000E+00 12 4.9176322389E+01 1.0000000000E+00 1.0000000000E+00 13 2.5939820276E+01 1.0000000000E+00 1.0000000000E+00 14 1.3900338538E+01 1.0000000000E+00 1.0000000000E+00 15 7.3113732671E+00 1.0000000000E+00 1.0000000000E+00 16 3.7593610815E+00 1.0000000000E+00 1.0000000000E+00 17 1.8860575441E+00 1.0000000000E+00 1.0000000000E+00 18 9.0133307941E-01 1.0000000000E+00 1.0000000000E+00 19 4.0862753257E-01 1.0000000000E+00 1.0000000000E+00 20 1.6750248015E-01 1.0000000000E+00 1.0000000000E+00 D- 1 2.0365543048E+04 1.0000000000E+00 1.0000000000E+00 2 8.4480624281E+03 1.0000000000E+00 1.0000000000E+00 3 3.6604243805E+03 1.0000000000E+00 1.0000000000E+00 4 1.6499388438E+03 1.0000000000E+00 1.0000000000E+00 5 7.7138138686E+02 1.0000000000E+00 1.0000000000E+00 6 3.7227643005E+02 1.0000000000E+00 1.0000000000E+00 7 1.8513575766E+02 1.0000000000E+00 1.0000000000E+00 8 9.4726854775E+01 1.0000000000E+00 1.0000000000E+00 9 4.9176322389E+01 1.0000000000E+00 1.0000000000E+00 10 2.5939820276E+01 1.0000000000E+00 1.0000000000E+00 11 1.3900338538E+01 1.0000000000E+00 1.0000000000E+00 12 7.3113732671E+00 1.0000000000E+00 1.0000000000E+00 13 3.7593610815E+00 1.0000000000E+00 1.0000000000E+00 14 1.8860575441E+00 1.0000000000E+00 1.0000000000E+00 15 9.0133307941E-01 1.0000000000E+00 1.0000000000E+00 16 4.0862753257E-01 1.0000000000E+00 1.0000000000E+00 17 1.6750248015E-01 1.0000000000E+00 1.0000000000E+00 18 6.1068707331E-02 1.0000000000E+00 1.0000000000E+00 D+ 1 2.0365543048E+04 1.0000000000E+00 1.0000000000E+00 2 8.4480624281E+03 1.0000000000E+00 1.0000000000E+00 3 3.6604243805E+03 1.0000000000E+00 1.0000000000E+00 4 1.6499388438E+03 1.0000000000E+00 1.0000000000E+00 5 7.7138138686E+02 1.0000000000E+00 1.0000000000E+00 6 3.7227643005E+02 1.0000000000E+00 1.0000000000E+00 7 1.8513575766E+02 1.0000000000E+00 1.0000000000E+00 8 9.4726854775E+01 1.0000000000E+00 1.0000000000E+00 9 4.9176322389E+01 1.0000000000E+00 1.0000000000E+00 10 2.5939820276E+01 1.0000000000E+00 1.0000000000E+00 11 1.3900338538E+01 1.0000000000E+00 1.0000000000E+00 12 7.3113732671E+00 1.0000000000E+00 1.0000000000E+00 13 3.7593610815E+00 1.0000000000E+00 1.0000000000E+00 14 1.8860575441E+00 1.0000000000E+00 1.0000000000E+00 15 9.0133307941E-01 1.0000000000E+00 1.0000000000E+00 16 4.0862753257E-01 1.0000000000E+00 1.0000000000E+00 17 1.6750248015E-01 1.0000000000E+00 1.0000000000E+00 18 6.1068707331E-02 1.0000000000E+00 1.0000000000E+00 F- 1 7.7138138686E+02 1.0000000000E+00 1.0000000000E+00 2 3.7227643005E+02 1.0000000000E+00 1.0000000000E+00 3 1.8513575766E+02 1.0000000000E+00 1.0000000000E+00 4 9.4726854775E+01 1.0000000000E+00 1.0000000000E+00 5 4.9176322389E+01 1.0000000000E+00 1.0000000000E+00 6 2.5939820276E+01 1.0000000000E+00 1.0000000000E+00 7 1.3900338538E+01 1.0000000000E+00 1.0000000000E+00 8 7.3113732671E+00 1.0000000000E+00 1.0000000000E+00 9 3.7593610815E+00 1.0000000000E+00 1.0000000000E+00 10 1.8860575441E+00 1.0000000000E+00 1.0000000000E+00 11 9.0133307941E-01 1.0000000000E+00 1.0000000000E+00 12 4.0862753257E-01 1.0000000000E+00 1.0000000000E+00 13 1.6750248015E-01 1.0000000000E+00 1.0000000000E+00 F+ 1 7.7138138686E+02 1.0000000000E+00 1.0000000000E+00 2 3.7227643005E+02 1.0000000000E+00 1.0000000000E+00 3 1.8513575766E+02 1.0000000000E+00 1.0000000000E+00 4 9.4726854775E+01 1.0000000000E+00 1.0000000000E+00 5 4.9176322389E+01 1.0000000000E+00 1.0000000000E+00 6 2.5939820276E+01 1.0000000000E+00 1.0000000000E+00 7 1.3900338538E+01 1.0000000000E+00 1.0000000000E+00 8 7.3113732671E+00 1.0000000000E+00 1.0000000000E+00 9 3.7593610815E+00 1.0000000000E+00 1.0000000000E+00 10 1.8860575441E+00 1.0000000000E+00 1.0000000000E+00 11 9.0133307941E-01 1.0000000000E+00 1.0000000000E+00 12 4.0862753257E-01 1.0000000000E+00 1.0000000000E+00 13 1.6750248015E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ 5S+ 6S+ -1.8574433E+03 -3.1105314E+02 -7.0848490E+01 -1.5155439E+01 -2.2520384E+00 -1.9965724E-01 ------------ ------------ ------------ ------------ ------------ ------------ *** Large-Component *** 1 7.7070715E-05 -2.8005413E-05 1.3001055E-05 -6.2494157E-06 2.4832398E-06 6.7241339E-07 2 2.2105626E-04 -8.0573313E-05 3.7420178E-05 -1.7987440E-05 7.1467807E-06 1.9348005E-06 3 5.6061385E-04 -2.0521300E-04 9.5376021E-05 -4.5859370E-05 1.8224298E-05 4.9352330E-06 4 1.3250187E-03 -4.8817591E-04 2.2708445E-04 -1.0919178E-04 4.3385255E-05 1.1744237E-05 5 3.1125676E-03 -1.1565549E-03 5.3877516E-04 -2.5921205E-04 1.0303046E-04 2.7906250E-05 6 7.3155093E-03 -2.7472774E-03 1.2815649E-03 -6.1656892E-04 2.4498844E-04 6.6303594E-05 7 1.7202671E-02 -6.5484194E-03 3.0620520E-03 -1.4746438E-03 5.8633828E-04 1.5886501E-04 8 3.9834021E-02 -1.5459930E-02 7.2478676E-03 -3.4904072E-03 1.3869607E-03 3.7523250E-04 9 8.8055519E-02 -3.5352145E-02 1.6673652E-02 -8.0473931E-03 3.2020042E-03 8.6806293E-04 10 1.7572790E-01 -7.5289933E-02 3.5862341E-02 -1.7328504E-02 6.8887837E-03 1.8625560E-03 11 2.8641584E-01 -1.3947110E-01 6.7980342E-02 -3.3078732E-02 1.3192872E-02 3.5819363E-03 12 3.1763783E-01 -1.9164364E-01 9.6953559E-02 -4.7446904E-02 1.8891499E-02 5.0943447E-03 13 1.7478098E-01 -1.0167371E-01 5.2735695E-02 -2.6329461E-02 1.0653290E-02 2.9511296E-03 14 2.6775126E-02 2.5756064E-01 -1.8759359E-01 1.0080728E-01 -4.1337649E-02 -1.1394393E-02 15 1.6932351E-03 5.5722846E-01 -5.3013372E-01 3.0025715E-01 -1.2310889E-01 -3.3115928E-02 16 -9.2393870E-04 3.2027823E-01 -3.6818287E-01 2.3485104E-01 -1.0177748E-01 -2.8727901E-02 17 7.2225843E-04 3.9069376E-02 5.1876652E-01 -4.5374863E-01 2.1181535E-01 6.0463218E-02 18 -5.8551375E-04 3.1109803E-03 7.3554837E-01 -9.4696587E-01 4.6296997E-01 1.2561060E-01 19 3.7460721E-04 -1.4225060E-03 1.6804479E-01 9.9319057E-02 -7.5728839E-02 -1.5626565E-02 20 -2.1459211E-04 6.1793105E-04 9.0505499E-03 9.7433491E-01 -7.6531304E-01 -2.4118472E-01 21 1.1742337E-04 -4.1371268E-04 -4.0037165E-04 3.7407016E-01 -4.8499239E-01 -1.4055334E-01 22 -5.7284539E-05 2.0401189E-04 5.3240922E-04 6.5126996E-03 6.8145465E-01 2.3207615E-01 23 2.5137171E-05 -8.4702579E-05 -3.5907993E-04 4.7580177E-03 7.3989208E-01 4.7639463E-01 24 -1.0030083E-05 3.5025492E-05 1.2869325E-04 -1.4275076E-03 7.4145860E-02 3.3372589E-02 25 3.8561414E-06 -1.3416752E-05 -5.2240542E-05 5.7577492E-04 -1.5677956E-03 -7.7169642E-01 26 -1.1573332E-06 4.0296075E-06 1.5820565E-05 -1.7328620E-04 2.0491073E-04 -4.2041575E-01 *** Small-Component *** 27 1.1767835E-04 -4.2667410E-05 1.9803070E-05 -9.5199813E-06 3.7834861E-06 1.0248748E-06 28 4.4839653E-04 -1.6258913E-04 7.5443549E-05 -3.6253012E-05 1.4401185E-05 3.8975185E-06 29 1.0730285E-03 -3.8927395E-04 1.8069005E-04 -8.6866850E-05 3.4523945E-05 9.3522351E-06 30 2.3328286E-03 -8.4686677E-04 3.9301405E-04 -1.8885160E-04 7.5015052E-05 2.0299266E-05 31 4.7104697E-03 -1.7127451E-03 7.9532976E-04 -3.8241508E-04 1.5200045E-04 4.1182167E-05 32 9.0550712E-03 -3.3024515E-03 1.5336589E-03 -7.3701573E-04 2.9273741E-04 7.9200858E-05 33 1.6512377E-02 -6.0637672E-03 2.8204780E-03 -1.3568088E-03 5.3940785E-04 1.4618000E-04 34 2.8449872E-02 -1.0599435E-02 4.9390947E-03 -2.3750938E-03 9.4338999E-04 2.5516508E-04 35 4.5378457E-02 -1.7445545E-02 8.1769301E-03 -3.9411972E-03 1.5678033E-03 4.2507799E-04 36 6.4147907E-02 -2.6311758E-02 1.2455912E-02 -6.0100378E-03 2.3883580E-03 6.4564958E-04 37 7.3435791E-02 -3.4291544E-02 1.6621562E-02 -8.0781046E-03 3.2210430E-03 8.7456600E-04 38 5.7171331E-02 -3.3214982E-02 1.6733625E-02 -8.1816128E-03 3.2569025E-03 8.7821370E-04 39 2.2157128E-02 -1.2672633E-02 6.6005351E-03 -3.2975504E-03 1.3339927E-03 3.6928376E-04 40 2.4091330E-03 2.1901319E-02 -1.5825566E-02 8.4908942E-03 -3.4810046E-03 -9.5969468E-04 41 1.0825036E-04 3.4361436E-02 -3.2493321E-02 1.8384289E-02 -7.5360436E-03 -2.0270606E-03 42 -4.2854589E-05 1.4280608E-02 -1.6369693E-02 1.0439502E-02 -4.5234012E-03 -1.2765895E-03 43 2.4398543E-05 1.2669220E-03 1.6669545E-02 -1.4556229E-02 6.7928377E-03 1.9391036E-03 44 -1.4436440E-05 7.3495734E-05 1.7351989E-02 -2.2312223E-02 1.0906974E-02 2.9592122E-03 45 6.7019511E-06 -2.4329467E-05 2.8758215E-03 1.6895331E-03 -1.2883435E-03 -2.6538231E-04 46 -2.7524658E-06 7.5462902E-06 1.1131126E-04 1.1940702E-02 -9.3763529E-03 -2.9547979E-03 47 1.0643686E-06 -3.5679977E-06 -3.6271922E-06 3.2477063E-03 -4.2097859E-03 -1.2200564E-03 48 -3.5797972E-07 1.2090874E-06 3.2684620E-06 3.9084005E-05 4.0885084E-03 1.3923178E-03 49 1.0529380E-07 -3.3400462E-07 -1.4831422E-06 1.9227887E-05 2.9891400E-03 1.9245356E-03 50 -2.6669058E-08 8.6866784E-08 3.4562061E-07 -3.6934879E-06 1.9178227E-04 8.6325099E-05 51 6.0860863E-09 -1.9325938E-08 -8.6616727E-08 8.9945186E-07 -2.4473930E-06 -1.2051798E-03 52 -1.1200212E-09 3.4143859E-09 1.7273921E-08 -1.7116415E-07 2.0196052E-07 -4.1519572E-04 2P- 3P- 4P- 5P- -2.9461812E+02 -6.3720734E+01 -1.2309278E+01 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