S [Ne]3s(2)3p(4) 16s13/12p Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 16.0 Atomic Mass = 32.0 Parameter Alpha = 4.040799E+08 Speed of Light = 137.0359895 S+ P- P+ Number of Closed Shells 3 1 1 Open Shells 0 1 1 Conf Weight Open Shell Occupation Numbers 1 0.40000000 0.0 2.0 2.0 2 0.53333333 0.0 1.0 3.0 3 0.06666667 0.0 0.0 4.0 ENERGIES Total Energy = -3.985971401959547E+02 Mass Energy = -3.985964338745919E+02 Kinetic Energy = 7.994467972778650E+02 Potential Energy = -7.994475035992278E+02 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ 9.3492348501E+05 o 1.2042576531E+05 o 2.4906516234E+04 o 6.5772694416E+03 o o 2.0236301708E+03 o o o 6.9436369004E+02 o o o 2.5934664642E+02 o o o 1.0342643911E+02 o o o 4.3414755422E+01 o o o 1.8776171280E+01 o o o 8.2209167626E+00 o o o 3.6425129920E+00 o o o 1.6316492295E+00 o o o 6.2720390705E-01 o o o 2.4538791849E-01 o o o 9.1164687270E-02 o o o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 9.3492348501E+05 1.0000000000E+00 1.0000000000E+00 2 1.2042576531E+05 1.0000000000E+00 1.0000000000E+00 3 2.4906516234E+04 1.0000000000E+00 1.0000000000E+00 4 6.5772694416E+03 1.0000000000E+00 1.0000000000E+00 5 2.0236301708E+03 1.0000000000E+00 1.0000000000E+00 6 6.9436369004E+02 1.0000000000E+00 1.0000000000E+00 7 2.5934664642E+02 1.0000000000E+00 1.0000000000E+00 8 1.0342643911E+02 1.0000000000E+00 1.0000000000E+00 9 4.3414755422E+01 1.0000000000E+00 1.0000000000E+00 10 1.8776171280E+01 1.0000000000E+00 1.0000000000E+00 11 8.2209167626E+00 1.0000000000E+00 1.0000000000E+00 12 3.6425129920E+00 1.0000000000E+00 1.0000000000E+00 13 1.6316492295E+00 1.0000000000E+00 1.0000000000E+00 14 6.2720390705E-01 1.0000000000E+00 1.0000000000E+00 15 2.4538791849E-01 1.0000000000E+00 1.0000000000E+00 16 9.1164687270E-02 1.0000000000E+00 1.0000000000E+00 P- 1 6.5772694416E+03 1.0000000000E+00 1.0000000000E+00 2 2.0236301708E+03 1.0000000000E+00 1.0000000000E+00 3 6.9436369004E+02 1.0000000000E+00 1.0000000000E+00 4 2.5934664642E+02 1.0000000000E+00 1.0000000000E+00 5 1.0342643911E+02 1.0000000000E+00 1.0000000000E+00 6 4.3414755422E+01 1.0000000000E+00 1.0000000000E+00 7 1.8776171280E+01 1.0000000000E+00 1.0000000000E+00 8 8.2209167626E+00 1.0000000000E+00 1.0000000000E+00 9 3.6425129920E+00 1.0000000000E+00 1.0000000000E+00 10 1.6316492295E+00 1.0000000000E+00 1.0000000000E+00 11 6.2720390705E-01 1.0000000000E+00 1.0000000000E+00 12 2.4538791849E-01 1.0000000000E+00 1.0000000000E+00 13 9.1164687270E-02 1.0000000000E+00 1.0000000000E+00 P+ 1 2.0236301708E+03 1.0000000000E+00 1.0000000000E+00 2 6.9436369004E+02 1.0000000000E+00 1.0000000000E+00 3 2.5934664642E+02 1.0000000000E+00 1.0000000000E+00 4 1.0342643911E+02 1.0000000000E+00 1.0000000000E+00 5 4.3414755422E+01 1.0000000000E+00 1.0000000000E+00 6 1.8776171280E+01 1.0000000000E+00 1.0000000000E+00 7 8.2209167626E+00 1.0000000000E+00 1.0000000000E+00 8 3.6425129920E+00 1.0000000000E+00 1.0000000000E+00 9 1.6316492295E+00 1.0000000000E+00 1.0000000000E+00 10 6.2720390705E-01 1.0000000000E+00 1.0000000000E+00 11 2.4538791849E-01 1.0000000000E+00 1.0000000000E+00 12 9.1164687270E-02 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ -9.2325950E+01 -9.0609754E+00 -8.8707665E-01 ------------ ------------ ------------ *** Large-Component *** 1 3.3166264E-05 -9.2306520E-06 -2.6830413E-06 2 2.2342238E-04 -6.2220332E-05 -1.8081477E-05 3 1.1532355E-03 -3.2173626E-04 -9.3554755E-05 4 4.9592113E-03 -1.3866944E-03 -4.0305592E-04 5 1.8441576E-02 -5.2089631E-03 -1.5166567E-03 6 5.9157228E-02 -1.7098945E-02 -4.9839521E-03 7 1.5757677E-01 -4.8458878E-02 -1.4224387E-02 8 3.1748770E-01 -1.1205948E-01 -3.3262019E-02 9 3.8888375E-01 -1.8751089E-01 -5.7589898E-02 10 1.8726753E-01 -1.2664201E-01 -4.0366337E-02 11 1.4240393E-02 2.3585129E-01 8.2960442E-02 12 3.0733500E-03 6.0123469E-01 2.9051500E-01 13 -1.0260625E-03 3.2062643E-01 2.9347629E-01 14 5.0648513E-04 1.4932603E-02 -3.7449529E-01 15 -2.4808337E-04 1.3847150E-03 -7.1935919E-01 16 6.3144267E-05 -1.2850663E-04 -1.6169407E-01 *** Small-Component *** 17 1.1624579E-04 -3.2290245E-05 -9.3844607E-06 18 3.9223427E-04 -1.0892682E-04 -3.1645501E-05 19 1.0374261E-03 -2.8855577E-04 -8.3885479E-05 20 2.4184469E-03 -6.7412662E-04 -1.9588272E-04 21 5.1183193E-03 -1.4413314E-03 -4.1955141E-04 22 9.7456539E-03 -2.8087805E-03 -8.1847841E-04 23 1.5974167E-02 -4.8995844E-03 -1.4378731E-03 24 2.0396724E-02 -7.1818311E-03 -2.1313032E-03 25 1.6215258E-02 -7.8016659E-03 -2.3957231E-03 26 5.1390020E-03 -3.4700424E-03 -1.1060527E-03 27 2.5852143E-04 4.2717677E-03 1.5021922E-03 28 3.7174542E-05 7.2522305E-03 3.5035377E-03 29 -8.3231219E-06 2.5888176E-03 2.3691729E-03 30 2.5491497E-06 7.4742982E-05 -1.8742826E-03 31 -7.8200662E-07 4.3401151E-06 -2.2520311E-03 32 1.2184870E-07 -2.4667194E-07 -3.0853864E-04 2P- 3P- -6.7202582E+00 -4.2784513E-01 ------------ ------------ *** Large-Component *** 1 7.8353481E-05 2.0167438E-05 2 2.3277509E-04 5.8012327E-05 3 1.2431316E-03 3.2286413E-04 4 5.5016326E-03 1.3850723E-03 5 2.1712378E-02 5.6697986E-03 6 7.1980455E-02 1.8591938E-02 7 1.8945586E-01 5.1628726E-02 8 3.4711008E-01 9.4100618E-02 9 3.8237937E-01 1.1974579E-01 10 1.7735825E-01 -7.4190854E-03 11 1.6558502E-02 -3.5514530E-01 12 -5.6475895E-05 -5.2011645E-01 13 6.0585279E-04 -2.6023401E-01 *** Small-Component *** 14 2.2404223E-05 5.8463100E-06 15 7.0237351E-05 1.7423513E-05 16 2.3791214E-04 6.1925197E-05 17 6.9764988E-04 1.7553808E-04 18 1.7718526E-03 4.6279259E-04 19 3.8453505E-03 9.9315162E-04 20 6.6778667E-03 1.8199528E-03 21 8.1090882E-03 2.1984704E-03 22 5.9484515E-03 1.8631823E-03 23 1.8453878E-03 -7.7731082E-05 24 1.0488811E-04 -2.2949267E-03 25 -8.9022566E-07 -2.1021433E-03 26 7.4030760E-07 -6.4114376E-04 2P+ 3P+ -6.6719194E+00 -4.2445940E-01 ------------ ------------ *** Large-Component *** 1 2.3019676E-04 5.7695011E-05 2 1.0201966E-03 2.6552327E-04 3 5.2587819E-03 1.3236764E-03 4 2.0979976E-02 5.4786825E-03 5 7.0843082E-02 1.8296180E-02 6 1.8762406E-01 5.1108649E-02 7 3.4604942E-01 9.3816800E-02 8 3.8361352E-01 1.2007129E-01 9 1.7991004E-01 -5.1107350E-03 10 1.7102122E-02 -3.5224826E-01 11 -8.3566956E-05 -5.2034100E-01 12 6.2828531E-04 -2.6416510E-01 *** Small-Component *** 13 8.1777420E-05 2.0482386E-05 14 2.1634587E-04 5.6307176E-05 15 6.8531839E-04 1.7244541E-04 16 1.7343057E-03 4.5282538E-04 17 3.8018310E-03 9.8168121E-04 18 6.6291150E-03 1.8055031E-03 19 8.0937729E-03 2.1940030E-03 20 5.9736425E-03 1.8695255E-03 21 1.8752149E-03 -5.3171112E-05 22 1.1052295E-04 -2.2759601E-03 23 -3.3963574E-07 -2.1029851E-03 24 1.5482365E-06 -6.5074635E-04 RADIAL MOMENTS Sym Orb S+ 1 4.98648E+02 1.56706E+01 9.67254E-02 1.25898E-02 2.06702E-03 4.11333E-04 2 3.99681E+01 3.09584E+00 4.73669E-01 2.66314E-01 1.72494E-01 1.27339E-01 3 3.63244E+00 7.90282E-01 1.71437E+00 3.41954E+00 7.78270E+00 2.01038E+01 P- 1 1.24610E+01 2.97402E+00 4.39053E-01 2.40154E-01 1.58417E-01 1.23148E-01 2 9.57092E-01 6.51815E-01 2.06221E+00 5.07715E+00 1.45886E+01 4.83029E+01 P+ 1 1.22125E+01 2.95467E+00 4.41211E-01 2.42375E-01 1.60529E-01 1.25284E-01 2 9.40179E-01 6.48734E-01 2.07070E+00 5.11871E+00 1.47652E+01 4.90634E+01