Si [Ne]3s(2)3p(2) 16s13/12p Nucleus Model : Gaussian Charge Distribution Nuclear Charge = 14.0 Atomic Mass = 28.0 Parameter Alpha = 4.346775E+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 0.06666667 0.0 2.0 0.0 2 0.53333333 0.0 1.0 1.0 3 0.40000000 0.0 0.0 2.0 ENERGIES Total Energy = -2.894607749348312E+02 Mass Energy = -2.894604003528001E+02 Kinetic Energy = 5.801807410009758E+02 Potential Energy = -5.801811155830069E+02 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ 6.1465368565E+05 o 8.1175256312E+04 o 1.7085378618E+04 o 4.5716814673E+03 o o 1.4212001928E+03 o o o 4.9160036807E+02 o o o 1.8474026030E+02 o o o 7.3986385415E+01 o o o 3.1129226688E+01 o o o 1.3435443284E+01 o o o 5.8378770244E+00 o o o 2.5460457572E+00 o o o 1.1115174538E+00 o o o 3.9018497139E-01 o o o 1.5221763560E-01 o o o 5.6752640837E-02 o o o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 6.1465368565E+05 1.0000000000E+00 1.0000000000E+00 2 8.1175256312E+04 1.0000000000E+00 1.0000000000E+00 3 1.7085378618E+04 1.0000000000E+00 1.0000000000E+00 4 4.5716814673E+03 1.0000000000E+00 1.0000000000E+00 5 1.4212001928E+03 1.0000000000E+00 1.0000000000E+00 6 4.9160036807E+02 1.0000000000E+00 1.0000000000E+00 7 1.8474026030E+02 1.0000000000E+00 1.0000000000E+00 8 7.3986385415E+01 1.0000000000E+00 1.0000000000E+00 9 3.1129226688E+01 1.0000000000E+00 1.0000000000E+00 10 1.3435443284E+01 1.0000000000E+00 1.0000000000E+00 11 5.8378770244E+00 1.0000000000E+00 1.0000000000E+00 12 2.5460457572E+00 1.0000000000E+00 1.0000000000E+00 13 1.1115174538E+00 1.0000000000E+00 1.0000000000E+00 14 3.9018497139E-01 1.0000000000E+00 1.0000000000E+00 15 1.5221763560E-01 1.0000000000E+00 1.0000000000E+00 16 5.6752640837E-02 1.0000000000E+00 1.0000000000E+00 P- 1 4.5716814673E+03 1.0000000000E+00 1.0000000000E+00 2 1.4212001928E+03 1.0000000000E+00 1.0000000000E+00 3 4.9160036807E+02 1.0000000000E+00 1.0000000000E+00 4 1.8474026030E+02 1.0000000000E+00 1.0000000000E+00 5 7.3986385415E+01 1.0000000000E+00 1.0000000000E+00 6 3.1129226688E+01 1.0000000000E+00 1.0000000000E+00 7 1.3435443284E+01 1.0000000000E+00 1.0000000000E+00 8 5.8378770244E+00 1.0000000000E+00 1.0000000000E+00 9 2.5460457572E+00 1.0000000000E+00 1.0000000000E+00 10 1.1115174538E+00 1.0000000000E+00 1.0000000000E+00 11 3.9018497139E-01 1.0000000000E+00 1.0000000000E+00 12 1.5221763560E-01 1.0000000000E+00 1.0000000000E+00 13 5.6752640837E-02 1.0000000000E+00 1.0000000000E+00 P+ 1 1.4212001928E+03 1.0000000000E+00 1.0000000000E+00 2 4.9160036807E+02 1.0000000000E+00 1.0000000000E+00 3 1.8474026030E+02 1.0000000000E+00 1.0000000000E+00 4 7.3986385415E+01 1.0000000000E+00 1.0000000000E+00 5 3.1129226688E+01 1.0000000000E+00 1.0000000000E+00 6 1.3435443284E+01 1.0000000000E+00 1.0000000000E+00 7 5.8378770244E+00 1.0000000000E+00 1.0000000000E+00 8 2.5460457572E+00 1.0000000000E+00 1.0000000000E+00 9 1.1115174538E+00 1.0000000000E+00 1.0000000000E+00 10 3.9018497139E-01 1.0000000000E+00 1.0000000000E+00 11 1.5221763560E-01 1.0000000000E+00 1.0000000000E+00 12 5.6752640837E-02 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ -6.8999766E+01 -6.1896780E+00 -5.4531326E-01 ------------ ------------ ------------ *** Large-Component *** 1 3.4454579E-05 -9.2261529E-06 2.3683534E-06 2 2.4172000E-04 -6.4734906E-05 1.6619307E-05 3 1.2614628E-03 -3.3853542E-04 8.6912257E-05 4 5.4202792E-03 -1.4574167E-03 3.7430580E-04 5 2.0038897E-02 -5.4490753E-03 1.4003547E-03 6 6.3669289E-02 -1.7725148E-02 4.5656084E-03 7 1.6695227E-01 -4.9627057E-02 1.2846172E-02 8 3.2793266E-01 -1.1236443E-01 2.9455606E-02 9 3.8397165E-01 -1.8272639E-01 4.9273692E-02 10 1.6997132E-01 -1.0956837E-01 3.0829897E-02 11 1.0598035E-02 2.4823342E-01 -7.6864645E-02 12 3.0064656E-03 5.9020545E-01 -2.3707445E-01 13 -8.3725570E-04 3.1839620E-01 -2.7241807E-01 14 4.3895681E-04 1.1639873E-02 3.1556984E-01 15 -2.1985882E-04 6.7038876E-04 7.2483267E-01 16 6.0314887E-05 -1.7737467E-04 1.7951775E-01 *** Small-Component *** 17 1.1164665E-04 -2.9847689E-05 7.6607875E-06 18 3.6934046E-04 -9.8691260E-05 2.5332486E-05 19 9.6620350E-04 -2.5869935E-04 6.6403076E-05 20 2.2337745E-03 -5.9918958E-04 1.5385964E-04 21 4.6918356E-03 -1.2729294E-03 3.2706839E-04 22 8.8527655E-03 -2.4592350E-03 6.3333607E-04 23 1.4301454E-02 -4.2428660E-03 1.0981134E-03 24 1.7822818E-02 -6.0959267E-03 1.5977906E-03 25 1.3553486E-02 -6.4394345E-03 1.7362583E-03 26 3.9436544E-03 -2.5394515E-03 7.1455204E-04 27 1.6204002E-04 3.7894216E-03 -1.1731957E-03 28 3.0379291E-05 5.9518858E-03 -2.3904349E-03 29 -5.5991303E-06 2.1216949E-03 -1.8150767E-03 30 1.7398325E-06 4.5952399E-05 1.2457100E-03 31 -5.4493410E-07 1.6550892E-06 1.7871862E-03 32 9.1553200E-08 -2.6772019E-07 2.7027113E-04 2P- 3P- -4.2776144E+00 -2.7900720E-01 ------------ ------------ *** Large-Component *** 1 6.9344640E-05 1.4965400E-05 2 2.3004853E-04 4.7344103E-05 3 1.2493724E-03 2.7209372E-04 4 5.5823898E-03 1.1638872E-03 5 2.1797883E-02 4.7569927E-03 6 7.1371660E-02 1.5232140E-02 7 1.8636757E-01 4.2149456E-02 8 3.3898098E-01 7.4814638E-02 9 3.8275259E-01 9.8916250E-02 10 1.9652031E-01 1.5154456E-02 11 1.9665609E-02 -2.9558839E-01 12 -1.6532192E-03 -5.2830764E-01 13 8.1435930E-04 -3.1655582E-01 *** Small-Component *** 14 1.9658203E-05 4.3082024E-06 15 6.1446239E-05 1.2587573E-05 16 2.0760902E-04 4.5309205E-05 17 6.0357537E-04 1.2577349E-04 18 1.5115385E-03 3.2993561E-04 19 3.2343233E-03 6.9022382E-04 20 5.5613927E-03 1.2578676E-03 21 6.6758042E-03 1.4734242E-03 22 4.9794188E-03 1.2870074E-03 23 1.6885437E-03 1.3009136E-04 24 9.9021642E-05 -1.5065216E-03 25 -5.5844398E-06 -1.6816972E-03 26 1.1744417E-06 -6.1531064E-04 2P+ 3P+ -4.2524746E+00 -2.7786075E-01 ------------ ------------ *** Large-Component *** 1 2.4432781E-04 5.0811976E-05 2 1.0636191E-03 2.3226760E-04 3 5.4216790E-03 1.1314032E-03 4 2.1231573E-02 4.6371381E-03 5 7.0543188E-02 1.5067578E-02 6 1.8496038E-01 4.1849498E-02 7 3.3813435E-01 7.4702672E-02 8 3.8351715E-01 9.9094909E-02 9 1.9863319E-01 1.6558780E-02 10 2.0181489E-02 -2.9354966E-01 11 -1.7162163E-03 -5.2816008E-01 12 8.3994755E-04 -3.1921832E-01 *** Small-Component *** 13 7.3376776E-05 1.5251319E-05 14 1.9051135E-04 4.1605560E-05 15 5.9767232E-04 1.2469440E-04 16 1.4860368E-03 3.2453582E-04 17 3.2072682E-03 6.8496636E-04 18 5.5290363E-03 1.2509011E-03 19 6.6648615E-03 1.4723262E-03 20 4.9928819E-03 1.2899805E-03 21 1.7087064E-03 1.4246123E-04 22 1.0286339E-04 -1.4959934E-03 23 -5.4646786E-06 -1.6811976E-03 24 1.6330057E-06 -6.2044404E-04 RADIAL MOMENTS Sym Orb S+ 1 3.78072E+02 1.36503E+01 1.11059E-01 1.66039E-02 3.13288E-03 7.17136E-04 2 2.82670E+01 2.60478E+00 5.61047E-01 3.74886E-01 2.89764E-01 2.56124E-01 3 2.04374E+00 6.06098E-01 2.19938E+00 5.63935E+00 1.65584E+01 5.53238E+01 P- 1 8.65418E+00 2.46858E+00 5.33563E-01 3.57459E-01 2.90704E-01 2.80072E-01 2 5.00370E-01 4.74962E-01 2.78068E+00 9.19443E+00 3.53479E+01 1.55657E+02 P+ 1 8.52296E+00 2.45616E+00 5.35640E-01 3.60096E-01 2.93815E-01 2.83993E-01 2 4.94519E-01 4.73527E-01 2.78804E+00 9.24174E+00 3.56109E+01 1.57131E+02