****************************************************************************** Sodium [Ne]3s(1) Nuclear Charge = 11.0000000000 Atomic Mass = 23.0000000000 Nuclear Radius = 7.190731d-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 2 1 1 Open Shells 1 0 0 Conf Weight Open Shell Occupation Numbers 1 1.00000000 1.0 0.0 0.0 * Energies Total Energy = -1.62077694143250d+02 Mass Energy = -1.62077567911900d+02 Kinetic Energy = 3.24594899169074d+02 Potential Energy = -3.24595025400424d+02 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 6.4219352350d+05 1.0000000000d+00 1.0000000000d+00 2 8.6216136871d+04 1.0000000000d+00 1.0000000000d+00 3 1.8359395742d+04 1.0000000000d+00 1.0000000000d+00 4 4.9683993398d+03 1.0000000000d+00 1.0000000000d+00 5 1.5674630161d+03 1.0000000000d+00 1.0000000000d+00 6 5.5141724885d+02 1.0000000000d+00 1.0000000000d+00 7 2.1060083474d+02 1.0000000000d+00 1.0000000000d+00 8 8.5720533322d+01 1.0000000000d+00 1.0000000000d+00 9 3.6689090369d+01 1.0000000000d+00 1.0000000000d+00 10 1.6365579672d+01 1.0000000000d+00 1.0000000000d+00 11 7.4468997226d+00 1.0000000000d+00 1.0000000000d+00 12 2.7906026410d+00 1.0000000000d+00 1.0000000000d+00 13 1.1432173566d+00 1.0000000000d+00 1.0000000000d+00 14 4.6308971259d-01 1.0000000000d+00 1.0000000000d+00 15 6.0039917843d-02 1.0000000000d+00 1.0000000000d+00 16 2.3785606402d-02 1.0000000000d+00 1.0000000000d+00 P- 1 4.8111293126d+02 1.0000000000d+00 1.0000000000d+00 2 1.0794897971d+02 1.0000000000d+00 1.0000000000d+00 3 3.3667276243d+01 1.0000000000d+00 1.0000000000d+00 4 1.2263729281d+01 1.0000000000d+00 1.0000000000d+00 5 4.8723934770d+00 1.0000000000d+00 1.0000000000d+00 6 1.9840797769d+00 1.0000000000d+00 1.0000000000d+00 7 7.9859335722d-01 1.0000000000d+00 1.0000000000d+00 8 3.0748737324d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 4.1824650981d+02 1.0000000000d+00 1.0000000000d+00 2 9.8813230030d+01 1.0000000000d+00 1.0000000000d+00 3 3.1556000901d+01 1.0000000000d+00 1.0000000000d+00 4 1.1664420301d+01 1.0000000000d+00 1.0000000000d+00 5 4.6783929634d+00 1.0000000000d+00 1.0000000000d+00 6 1.9177434586d+00 1.0000000000d+00 1.0000000000d+00 7 7.7674676242d-01 1.0000000000d+00 1.0000000000d+00 8 3.0079069354d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ -4.0544813d+01 -2.8052646d+00 -1.8229570d-01 ------------ ------------ ------------ *** Large Component *** 1 1.6298244d-05 -3.9911701d-06 -6.0047526d-07 2 1.1674726d-04 -2.8665393d-05 -4.3051774d-06 3 6.1187103d-04 -1.4978746d-04 -2.2560239d-05 4 2.6156740d-03 -6.4462285d-04 -9.6725291d-05 5 9.6064900d-03 -2.3644126d-03 -3.5666363d-04 6 3.0876263d-02 -7.7654527d-03 -1.1649813d-03 7 8.6120440d-02 -2.2158288d-02 -3.3568860d-03 8 1.9812777d-01 -5.5649472d-02 -8.3828876d-03 9 3.3904646d-01 -1.1007082d-01 -1.6981818d-02 10 3.4116244d-01 -1.6305534d-01 -2.5152531d-02 11 1.3522740d-01 -6.3158692d-02 -1.0763527d-02 12 9.8406928d-03 3.2321807d-01 5.8845827d-02 13 8.4945247d-05 5.6906993d-01 1.1545083d-01 14 3.6755361d-04 2.5631901d-01 1.6131020d-01 15 -3.5917949d-05 4.3770402d-03 -6.2895398d-01 16 1.6999154d-05 -1.4174293d-03 -4.7193115d-01 *** Small Component *** 17 5.7811124d-05 -1.4138268d-05 -2.1273817d-06 18 1.8904401d-04 -4.6361961d-05 -6.9615670d-06 19 4.9173181d-04 -1.2019354d-04 -1.8103020d-05 20 1.1294097d-03 -2.7796125d-04 -4.1702090d-05 21 2.3660266d-03 -5.8150194d-04 -8.7713927d-05 22 4.5469190d-03 -1.1420758d-03 -1.7131789d-04 23 7.8715439d-03 -2.0227698d-03 -3.0642462d-04 24 1.1580064d-02 -3.2489603d-03 -4.8937861d-04 25 1.2979998d-02 -4.2095285d-03 -6.4941834d-04 26 8.7285789d-03 -4.1677158d-03 -6.4287039d-04 27 2.3343868d-03 -1.0898526d-03 -1.8573676d-04 28 1.0398405d-04 3.4119805d-03 6.2116119d-04 29 5.7106977d-07 3.8454170d-03 7.8010189d-04 30 1.5818775d-06 1.1023831d-03 6.9372961d-04 31 -5.5690771d-08 6.7796111d-06 -9.7394246d-04 32 1.6592966d-08 -1.3822562d-06 -4.5997493d-04 2P- -1.5218570d+00 ------------ *** Large Component *** 1 8.1198225d-04 2 6.7172232d-03 3 3.3338217d-02 4 1.1354454d-01 5 2.5761707d-01 6 3.7875361d-01 7 3.4329319d-01 8 1.1880752d-01 *** Small Component *** 9 1.3369605d-04 10 5.6081956d-04 11 1.5697564d-03 12 3.2383348d-03 13 4.6356523d-03 14 4.3508026d-03 15 2.5022089d-03 16 5.3673568d-04 2P+ -1.5144604d+00 ------------ *** Large Component *** 1 9.0203900d-04 2 7.3601487d-03 3 3.5566783d-02 4 1.1814252d-01 5 2.6173447d-01 6 3.7792674d-01 7 3.3701221d-01 8 1.1404648d-01 *** Small Component *** 9 1.4921968d-04 10 5.9510866d-04 11 1.6281448d-03 12 3.2906993d-03 13 4.6183275d-03 14 4.2699011d-03 15 2.4233351d-03 16 5.1032759d-04 * Radial Moments Sym Orb S+ 1 2.29667d+02 1.06404d+01 1.42566d-01 2.73828d-02 6.64360d-03 1.95704d-03 2 1.46368d+01 1.87357d+00 7.77435d-01 7.28597d-01 8.01318d-01 1.02210d+00 3 4.02855d-01 3.01932d-01 4.20266d+00 2.06395d+01 1.16265d+02 7.41103d+02 P- 1 4.22564d+00 1.70168d+00 7.96656d-01 8.18401d-01 1.04348d+00 1.60111d+00 P+ 1 4.18568d+00 1.69596d+00 7.98926d-01 8.22980d-01 1.05224d+00 1.61933d+00 ****************************************************************************** Magnesium [Ne]3s(2) Nuclear Charge = 12.0000000000 Atomic Mass = 24.0000000000 Nuclear Radius = 7.273601d-05 Speed of Light = 137.0359895000 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 0 0 * Energies Total Energy = -1.99934577717623d+02 Mass Energy = -1.99934391191770d+02 Kinetic Energy = 4.00512103343662d+02 Potential Energy = -4.00512289869516d+02 NORMALIZED BASIS SPINORS SYMMETRY EXPONENT PARAM COEFFICIENTS SPECIES LARGE-COMPONENT SMALL-COMPONENT S+ 1 9.5204757984d+05 1.0000000000d+00 1.0000000000d+00 2 1.2535925622d+05 1.0000000000d+00 1.0000000000d+00 3 2.6347634954d+04 1.0000000000d+00 1.0000000000d+00 4 7.0642324730d+03 1.0000000000d+00 1.0000000000d+00 5 2.2134264762d+03 1.0000000000d+00 1.0000000000d+00 6 7.7458769760d+02 1.0000000000d+00 1.0000000000d+00 7 2.9464720582d+02 1.0000000000d+00 1.0000000000d+00 8 1.1958299906d+02 1.0000000000d+00 1.0000000000d+00 9 5.1062057988d+01 1.0000000000d+00 1.0000000000d+00 10 2.2699954053d+01 1.0000000000d+00 1.0000000000d+00 11 1.0256316936d+01 1.0000000000d+00 1.0000000000d+00 12 3.8538690441d+00 1.0000000000d+00 1.0000000000d+00 13 1.6392212292d+00 1.0000000000d+00 1.0000000000d+00 14 6.8346957158d-01 1.0000000000d+00 1.0000000000d+00 15 1.1431434061d-01 1.0000000000d+00 1.0000000000d+00 16 4.0956331124d-02 1.0000000000d+00 1.0000000000d+00 P- 1 6.5124200061d+02 1.0000000000d+00 1.0000000000d+00 2 1.4401659674d+02 1.0000000000d+00 1.0000000000d+00 3 4.4725741996d+01 1.0000000000d+00 1.0000000000d+00 4 1.6291893067d+01 1.0000000000d+00 1.0000000000d+00 5 6.4969602642d+00 1.0000000000d+00 1.0000000000d+00 6 2.6720080151d+00 1.0000000000d+00 1.0000000000d+00 7 1.0965523135d+00 1.0000000000d+00 1.0000000000d+00 8 4.2899147466d-01 1.0000000000d+00 1.0000000000d+00 P+ 1 5.4524692254d+02 1.0000000000d+00 1.0000000000d+00 2 1.2878470317d+02 1.0000000000d+00 1.0000000000d+00 3 4.1219649706d+01 1.0000000000d+00 1.0000000000d+00 4 1.5296445391d+01 1.0000000000d+00 1.0000000000d+00 5 6.1745633155d+00 1.0000000000d+00 1.0000000000d+00 6 2.5612318587d+00 1.0000000000d+00 1.0000000000d+00 7 1.0593802810d+00 1.0000000000d+00 1.0000000000d+00 8 4.1685654668d-01 1.0000000000d+00 1.0000000000d+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ -4.9126514d+01 -3.7800273d+00 -2.5333273d-01 ------------ ------------ ------------ *** Large Component *** 1 1.3777376d-05 -3.4938225d-06 6.7221766d-07 2 9.6001663d-05 -2.4399639d-05 4.7056226d-06 3 5.0008971d-04 -1.2681528d-04 2.4366438d-05 4 2.1405151d-03 -5.4578221d-04 1.0542562d-04 5 7.8988430d-03 -2.0125517d-03 3.8624162d-04 6 2.5615538d-02 -6.6465124d-03 1.2874870d-03 7 7.2687541d-02 -1.9253382d-02 3.6973710d-03 8 1.7288899d-01 -4.9405445d-02 9.6588179d-03 9 3.1531868d-01 -1.0242879d-01 1.9864137d-02 10 3.6032504d-01 -1.6394556d-01 3.3407724d-02 11 1.7874608d-01 -1.0226604d-01 2.0042463d-02 12 1.7390416d-02 2.6130850d-01 -5.6793429d-02 13 -9.2304827d-04 5.7534767d-01 -1.6610818d-01 14 7.2791062d-04 3.1515929d-01 -1.8997436d-01 15 -9.9132291d-05 8.4131241d-03 5.9200918d-01 16 4.2806871d-05 -2.5448540d-03 5.3933410d-01 *** Small Component *** 17 5.4207538d-05 -1.3726924d-05 2.6400526d-06 18 1.8007976d-04 -4.5705030d-05 8.8154665d-06 19 4.7233037d-04 -1.1956074d-04 2.2966503d-05 20 1.0914445d-03 -2.7783623d-04 5.3667125d-05 21 2.3001103d-03 -5.8502704d-04 1.1225600d-04 22 4.4589911d-03 -1.1551446d-03 2.2374673d-04 23 7.8479682d-03 -2.0755759d-03 3.9853758d-04 24 1.1928102d-02 -3.4039545d-03 6.6542653d-04 25 1.4238664d-02 -4.6194129d-03 8.9577065d-04 26 1.0857879d-02 -4.9344082d-03 1.0054322d-03 27 3.6218235d-03 -2.0705511d-03 4.0581501d-04 28 2.1599687d-04 3.2413485d-03 -7.0441683d-04 29 -7.4808912d-06 4.6554849d-03 -1.3439733d-03 30 3.8059120d-06 1.6467104d-03 -9.9254822d-04 31 -2.1186503d-07 1.7980824d-05 1.2649470d-03 32 5.4714840d-08 -3.2562804d-06 6.8979079d-04 2P- -2.2881387d+00 ------------ *** Large Component *** 1 7.3183348d-04 2 6.1083553d-03 3 3.0984329d-02 4 1.0828542d-01 5 2.5400681d-01 6 3.8503792d-01 7 3.4635787d-01 8 1.0825703d-01 *** Small Component *** 9 1.3651115d-04 10 5.8598112d-04 11 1.6786364d-03 12 3.5574652d-03 13 5.2766630d-03 14 5.1321565d-03 15 2.9580685d-03 16 5.7728206d-04 2P+ -2.2765830d+00 ------------ *** Large Component *** 1 8.3321428d-04 2 6.8619687d-03 3 3.3680465d-02 4 1.1409558d-01 5 2.5971366d-01 6 3.8447075d-01 7 3.3770251d-01 8 1.0209825d-01 *** Small Component *** 9 1.5702305d-04 10 6.3286213d-04 11 1.7614805d-03 12 3.6387626d-03 13 5.2644654d-03 14 5.0199563d-03 15 2.8359169d-03 16 5.3784222d-04 * Radial Moments Sym Orb S+ 1 2.74897d+02 1.16411d+01 1.30276d-01 2.28584d-02 5.06485d-03 1.36238d-03 2 1.86616d+01 2.11627d+00 6.88602d-01 5.68361d-01 5.46910d-01 6.06993d-01 3 7.98248d-01 4.00168d-01 3.24611d+00 1.23528d+01 5.40713d+01 2.68661d+02 P- 1 5.52995d+00 1.95866d+00 6.83194d-01 5.94668d-01 6.36022d-01 8.12593d-01 P+ 1 5.46854d+00 1.95115d+00 6.85327d-01 5.98265d-01 6.41734d-01 8.22421d-01 ******************************************************************************