Ca [Ar]4s(2) 21s16/14p Nucleus Model : Uniformly Charged Sphere Nuclear Charge = 20.0 Atomic Mass = 40.0 Nuclear Radius = 8.365671E-05 Speed of Light = 137.0359895 S+ P- P+ Number of Closed Shells 4 2 2 Open Shells 0 0 0 ENERGIES Total Energy = -6.797098871653974E+02 Mass Energy = -6.797077781934778E+02 Kinetic Energy = 1.365382569312212E+03 Potential Energy = -1.365384678284131E+03 VIRIAL -[+(CORR )]/ = 1.00000000063729 SINGLE-FAMILY EXPONENT BASIS SET Exponent S+ P- P+ 6.4165375993E+06 o 7.8157076368E+05 o 1.5304938890E+05 o o 3.8685025423E+04 o o 1.1551474554E+04 o o o 3.8844979735E+03 o o o 1.4301873012E+03 o o o 5.6543162606E+02 o o o 2.3665881499E+02 o o o 1.0374936547E+02 o o o 4.7213168704E+01 o o o 2.1813347249E+01 o o o 1.0202929855E+01 o o o 4.8575813887E+00 o o o 2.2700888728E+00 o o o 1.0486738145E+00 o o o 4.7002444734E-01 o o o 1.9463186871E-01 o o o 1.0785902433E-01 o 4.5407467888E-02 o 2.0581099937E-02 o NORMALIZED BASIS SPINORS Symmetry Exponent Param Coefficients Species Large-Component Small-Component S+ 1 6.4165375993E+06 1.0000000000E+00 1.0000000000E+00 2 7.8157076368E+05 1.0000000000E+00 1.0000000000E+00 3 1.5304938890E+05 1.0000000000E+00 1.0000000000E+00 4 3.8685025423E+04 1.0000000000E+00 1.0000000000E+00 5 1.1551474554E+04 1.0000000000E+00 1.0000000000E+00 6 3.8844979735E+03 1.0000000000E+00 1.0000000000E+00 7 1.4301873012E+03 1.0000000000E+00 1.0000000000E+00 8 5.6543162606E+02 1.0000000000E+00 1.0000000000E+00 9 2.3665881499E+02 1.0000000000E+00 1.0000000000E+00 10 1.0374936547E+02 1.0000000000E+00 1.0000000000E+00 11 4.7213168704E+01 1.0000000000E+00 1.0000000000E+00 12 2.1813347249E+01 1.0000000000E+00 1.0000000000E+00 13 1.0202929855E+01 1.0000000000E+00 1.0000000000E+00 14 4.8575813887E+00 1.0000000000E+00 1.0000000000E+00 15 2.2700888728E+00 1.0000000000E+00 1.0000000000E+00 16 1.0486738145E+00 1.0000000000E+00 1.0000000000E+00 17 4.7002444734E-01 1.0000000000E+00 1.0000000000E+00 18 1.9463186871E-01 1.0000000000E+00 1.0000000000E+00 19 1.0785902433E-01 1.0000000000E+00 1.0000000000E+00 20 4.5407467888E-02 1.0000000000E+00 1.0000000000E+00 21 2.0581099937E-02 1.0000000000E+00 1.0000000000E+00 P- 1 1.5304938890E+05 1.0000000000E+00 1.0000000000E+00 2 3.8685025423E+04 1.0000000000E+00 1.0000000000E+00 3 1.1551474554E+04 1.0000000000E+00 1.0000000000E+00 4 3.8844979735E+03 1.0000000000E+00 1.0000000000E+00 5 1.4301873012E+03 1.0000000000E+00 1.0000000000E+00 6 5.6543162606E+02 1.0000000000E+00 1.0000000000E+00 7 2.3665881499E+02 1.0000000000E+00 1.0000000000E+00 8 1.0374936547E+02 1.0000000000E+00 1.0000000000E+00 9 4.7213168704E+01 1.0000000000E+00 1.0000000000E+00 10 2.1813347249E+01 1.0000000000E+00 1.0000000000E+00 11 1.0202929855E+01 1.0000000000E+00 1.0000000000E+00 12 4.8575813887E+00 1.0000000000E+00 1.0000000000E+00 13 2.2700888728E+00 1.0000000000E+00 1.0000000000E+00 14 1.0486738145E+00 1.0000000000E+00 1.0000000000E+00 15 4.7002444734E-01 1.0000000000E+00 1.0000000000E+00 16 1.9463186871E-01 1.0000000000E+00 1.0000000000E+00 P+ 1 1.1551474554E+04 1.0000000000E+00 1.0000000000E+00 2 3.8844979735E+03 1.0000000000E+00 1.0000000000E+00 3 1.4301873012E+03 1.0000000000E+00 1.0000000000E+00 4 5.6543162606E+02 1.0000000000E+00 1.0000000000E+00 5 2.3665881499E+02 1.0000000000E+00 1.0000000000E+00 6 1.0374936547E+02 1.0000000000E+00 1.0000000000E+00 7 4.7213168704E+01 1.0000000000E+00 1.0000000000E+00 8 2.1813347249E+01 1.0000000000E+00 1.0000000000E+00 9 1.0202929855E+01 1.0000000000E+00 1.0000000000E+00 10 4.8575813887E+00 1.0000000000E+00 1.0000000000E+00 11 2.2700888728E+00 1.0000000000E+00 1.0000000000E+00 12 1.0486738145E+00 1.0000000000E+00 1.0000000000E+00 13 4.7002444734E-01 1.0000000000E+00 1.0000000000E+00 14 1.9463186871E-01 1.0000000000E+00 1.0000000000E+00 SPINOR ENERGIES AND VECTORS 1S+ 2S+ 3S+ 4S+ -1.5016367E+02 -1.6967340E+01 -2.2620062E+00 -1.9628591E-01 ------------ ------------ ------------ ------------ *** Large-Component *** 1 1.0650160E-05 -3.1232398E-06 -1.0772746E-06 2.5754881E-07 2 5.7989697E-05 -1.7032113E-05 -5.8748064E-06 1.4041598E-06 3 2.7008131E-04 -7.9423867E-05 -2.7406302E-05 6.5537894E-06 4 1.1163910E-03 -3.2880330E-04 -1.1343009E-04 2.7105702E-05 5 4.1352401E-03 -1.2213898E-03 -4.2171235E-04 1.0087799E-04 6 1.3788126E-02 -4.1030806E-03 -1.4167923E-03 3.3851102E-04 7 4.1189378E-02 -1.2484243E-02 -4.3230226E-03 1.0347944E-03 8 1.0757507E-01 -3.4064191E-02 -1.1837492E-02 2.8294257E-03 9 2.3074816E-01 -8.0467706E-02 -2.8296249E-02 6.7898484E-03 10 3.5602408E-01 -1.5279058E-01 -5.4886705E-02 1.3158715E-02 11 3.0195558E-01 -1.8684922E-01 -7.0443945E-02 1.7098809E-02 12 8.9277477E-02 -1.6623486E-02 -5.9779087E-03 1.2616707E-03 13 3.3423502E-03 4.0601981E-01 1.9308543E-01 -4.7666312E-02 14 1.4422674E-03 5.6273401E-01 4.2442842E-01 -1.1333930E-01 15 -5.4441365E-04 1.7098775E-01 1.4027597E-01 -3.3111298E-02 16 2.4304342E-04 2.3564939E-03 -5.7973725E-01 1.7813900E-01 17 -1.8543001E-04 3.8586845E-03 -6.1472133E-01 3.1310355E-01 18 1.2206579E-04 -1.7508894E-03 -8.6523900E-02 2.0093727E-01 19 -8.1119557E-05 1.1785409E-03 6.1394961E-03 -3.5997864E-01 20 2.7627820E-05 -3.9635040E-04 -3.8108044E-04 -6.7577232E-01 21 -7.5260485E-06 1.0762119E-04 -4.1411875E-05 -2.4840019E-01 *** Small-Component *** 22 4.9405345E-05 -1.4464575E-05 -4.9885770E-06 1.1927394E-06 23 1.7888857E-04 -5.2379983E-05 -1.8060382E-05 4.3160908E-06 24 4.9423347E-04 -1.4474737E-04 -4.9927864E-05 1.1939769E-05 25 1.1876007E-03 -3.4815682E-04 -1.2004451E-04 2.8682984E-05 26 2.5879780E-03 -7.6067407E-04 -2.6251230E-04 6.2794267E-05 27 5.2044281E-03 -1.5412335E-03 -5.3190938E-04 1.2707655E-04 28 9.6389147E-03 -2.9078416E-03 -1.0064456E-03 2.4090134E-04 29 1.6019484E-02 -5.0505133E-03 -1.7542806E-03 4.1928417E-04 30 2.2377078E-02 -7.7721589E-03 -2.7319814E-03 6.5552816E-04 31 2.2941721E-02 -9.8093618E-03 -3.5225604E-03 8.4447004E-04 32 1.3149511E-02 -8.1110295E-03 -3.0572663E-03 7.4206952E-04 33 2.6443129E-03 -4.9659435E-04 -1.7928843E-04 3.7945391E-05 34 6.7717493E-05 8.1939729E-03 3.8949910E-03 -9.6148537E-04 35 2.0103396E-05 7.8401306E-03 5.9110607E-03 -1.5784423E-03 36 -5.1764750E-06 1.6287820E-03 1.3361093E-03 -3.1542067E-04 37 1.5629547E-06 1.5242464E-05 -3.7518411E-03 1.1528012E-03 38 -7.9658848E-07 1.6728854E-05 -2.6634776E-03 1.3565649E-03 39 3.3454078E-07 -4.8866901E-06 -2.4125623E-04 5.6023394E-04 40 -1.6427802E-07 2.4489963E-06 1.2749297E-05 -7.4713773E-04 41 3.5645235E-08 -5.3463499E-07 -5.1531062E-07 -9.1003944E-04 42 -6.3325694E-09 9.7810304E-08 -3.6919905E-08 -2.2520824E-04 2P- 3P- -1.3731588E+01 -1.3491662E+00 ------------ ------------ *** Large-Component *** 1 1.1191760E-05 -3.6442086E-06 2 2.0167433E-05 -6.5590654E-06 3 7.0323142E-05 -2.2937743E-05 4 2.2913147E-04 -7.4508998E-05 5 9.0780447E-04 -2.9683235E-04 6 3.5527482E-03 -1.1601612E-03 7 1.3236681E-02 -4.3643760E-03 8 4.2953424E-02 -1.4303220E-02 9 1.1929298E-01 -4.0901392E-02 10 2.5676244E-01 -9.0757648E-02 11 3.7593044E-01 -1.4115469E-01 12 3.0123538E-01 -1.0606670E-01 13 8.4142755E-02 1.5109186E-01 14 2.7191610E-03 4.5784262E-01 15 9.4286391E-04 4.3878236E-01 16 -2.3152483E-04 1.1171877E-01 *** Small-Component *** 17 1.9074371E-06 -6.2408084E-07 18 6.4832988E-06 -2.1010549E-06 19 2.3426957E-05 -7.6628361E-06 20 7.5399840E-05 -2.4496062E-05 21 2.3013149E-04 -7.5287053E-05 22 6.3495264E-04 -2.0732100E-04 23 1.6032959E-03 -5.2866426E-04 24 3.5144024E-03 -1.1702693E-03 25 6.6401977E-03 -2.2768128E-03 26 9.7509983E-03 -3.4471135E-03 27 9.7793219E-03 -3.6726165E-03 28 5.4072926E-03 -1.9050030E-03 29 1.0290329E-03 1.8578202E-03 30 1.8631013E-05 3.8256202E-03 31 4.0893612E-06 2.4544827E-03 32 -2.9018088E-06 4.0234520E-04 2P+ 3P+ -1.3592416E+01 -1.3337628E+00 ------------ ------------ *** Large-Component *** 1 2.9024646E-05 -9.4828403E-06 2 1.3178562E-04 -4.2824377E-05 3 7.1493300E-04 -2.3391811E-04 4 3.1496439E-03 -1.0286204E-03 5 1.2451294E-02 -4.1058817E-03 6 4.1485555E-02 -1.3815367E-02 7 1.1694366E-01 -4.0089351E-02 8 2.5428029E-01 -8.9869103E-02 9 3.7576637E-01 -1.4107896E-01 10 3.0471951E-01 -1.0852327E-01 11 8.6714903E-02 1.4624692E-01 12 2.9334818E-03 4.5516527E-01 13 9.7638504E-04 4.4251483E-01 14 -2.4071389E-04 1.1550158E-01 *** Small-Component *** 15 2.3039060E-05 -7.5254323E-06 16 6.3969310E-05 -2.0774839E-05 17 2.1429501E-04 -7.0086930E-05 18 6.0173112E-04 -1.9642437E-04 19 1.5498274E-03 -5.1086114E-04 20 3.4334814E-03 -1.1429646E-03 21 6.5441560E-03 -2.2426338E-03 22 9.6833428E-03 -3.4213616E-03 23 9.7918798E-03 -3.6753622E-03 24 5.4805663E-03 -1.9515619E-03 25 1.0662738E-03 1.7974261E-03 26 2.4521230E-05 3.8027964E-03 27 5.4603446E-06 2.4752324E-03 28 -8.6590656E-07 4.1574656E-04 RADIAL MOMENTS Sym Orb S+ 1 7.94147E+02 1.97483E+01 7.67678E-02 7.92702E-03 1.03167E-03 1.62511E-04 2 7.00022E+01 4.08878E+00 3.60954E-01 1.54133E-01 7.54751E-02 4.19658E-02 3 8.75078E+00 1.19788E+00 1.15362E+00 1.53105E+00 2.27911E+00 3.77982E+00 4 5.56603E-01 3.01264E-01 4.20206E+00 2.02999E+01 1.10993E+02 6.81705E+02 P- 1 2.22496E+01 3.98757E+00 3.24377E-01 1.29910E-01 6.22223E-02 3.48271E-02 2 2.54071E+00 1.06628E+00 1.26827E+00 1.88978E+00 3.22451E+00 6.25322E+00 P+ 1 2.15437E+01 3.94705E+00 3.26806E-01 1.31724E-01 6.34640E-02 3.57231E-02 2 2.46703E+00 1.05856E+00 1.27570E+00 1.91188E+00 3.28130E+00 6.40065E+00