---------------------------------------------------------------------------------------------------- SODIUM K(2)L(8)3S(1), 2S CHARGE = 11.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 16 8 NUMBER OF CLOSED SHELLS 2 1 NUMBER OF OPEN SHELLS 1 0 OPEN SHELL OCCUPATION NUMBER 1 0 OPEN-SHELL ENERGY COEFFICIENTS J( 0, 0, 0) = 0.00000000 K( 0, 0, 0) = -1.00000000 *** FINAL SCF RESULTS *** E = -161.858570524 T = 161.858568784 V = -323.717139308 V/T = -2.000000011 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S BASIS/ORB.ENERGY -40.4783956 -2.7969297 -0.1820630 1S 4.1909531d+05 0.0000183 -0.0000045 0.0000007 1S 6.2765924d+04 0.0001420 -0.0000347 0.0000052 1S 1.4283425d+04 0.0007463 -0.0001820 0.0000274 1S 4.0453310d+03 0.0031384 -0.0007704 0.0001156 1S 1.3194791d+03 0.0112838 -0.0027713 0.0004178 1S 4.7620692d+02 0.0354297 -0.0088978 0.0013351 1S 1.8559567d+02 0.0961586 -0.0248432 0.0037625 1S 7.6768842d+01 0.2138302 -0.0606393 0.0091439 1S 3.3281725d+01 0.3486047 -0.1164710 0.0179854 1S 1.4988304d+01 0.3242942 -0.1623495 0.0251288 1S 6.8670741d+00 0.1124519 -0.0437806 0.0076130 1S 2.6824562d+00 0.0070936 0.3381276 -0.0614718 1S 1.1083495d+00 0.0005829 0.5614827 -0.1157678 1S 4.5371667d-01 0.0002090 0.2448936 -0.1588255 1S 6.0153252d-02 -0.0000065 0.0040448 0.6262908 1S 2.3816978d-02 0.0000023 -0.0012713 0.4755543 P 2P BASIS/ORB.ENERGY -1.5180177 2P 4.1518489d+02 0.0009020 2P 9.8342231d+01 0.0073763 2P 3.1455730d+01 0.0356545 2P 1.1639661d+01 0.1183789 2P 4.6720458d+00 0.2620372 2P 1.9163784d+00 0.3779672 2P 7.7671916d-01 0.3365776 2P 3.0102222d-01 0.1136552 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.329 0.755 1.000 5 0.037 0.151 0.415 0.799 1.000 6 0.017 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.262 0.533 0.852 1.000 8 0.004 0.018 0.056 0.141 0.308 0.575 0.868 1.000 9 0.002 0.010 0.030 0.076 0.172 0.347 0.609 0.880 1.000 10 0.001 0.005 0.016 0.042 0.097 0.202 0.381 0.636 0.890 1.000 11 0.001 0.003 0.009 0.024 0.054 0.115 0.226 0.407 0.654 0.895 1.000 12 0.000 0.001 0.005 0.012 0.027 0.058 0.115 0.217 0.381 0.608 0.852 1.000 13 0.000 0.001 0.002 0.006 0.014 0.030 0.060 0.115 0.210 0.360 0.575 0.868 1.000 14 0.000 0.000 0.001 0.003 0.007 0.015 0.031 0.060 0.111 0.196 0.335 0.590 0.865 1.000 15 0.000 0.000 0.000 0.001 0.002 0.003 0.007 0.013 0.025 0.045 0.080 0.159 0.294 0.516 1.000 16 0.000 0.000 0.000 0.000 0.001 0.002 0.003 0.007 0.012 0.022 0.040 0.081 0.154 0.287 0.856 1.000 P 1 2 3 4 5 6 7 8 1 1.000 2 0.549 1.000 3 0.187 0.680 1.000 4 0.061 0.297 0.743 1.000 5 0.020 0.112 0.369 0.777 1.000 6 0.007 0.039 0.148 0.405 0.786 1.000 7 0.002 0.013 0.052 0.163 0.409 0.781 1.000 8 0.001 0.004 0.017 0.055 0.157 0.388 0.763 1.000 ---------------------------------------------------------------------------------------------------- MAGNESIUM K(2)L(8)3S(2), 1S CHARGE = 12.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 16 8 NUMBER OF CLOSED SHELLS 3 1 NUMBER OF OPEN SHELLS 0 0 OPEN SHELL OCCUPATION NUMBER 0 0 *** FINAL SCF RESULTS *** E = -199.614215193 T = 199.614216054 V = -399.228431247 V/T = -1.999999996 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S BASIS/ORB.ENERGY -49.0316194 -3.7676153 -0.2529450 1S 5.9123323d+05 0.0000148 -0.0000037 0.0000007 1S 8.8544370d+04 0.0001151 -0.0000291 0.0000056 1S 2.0151262d+04 0.0006050 -0.0001527 0.0000293 1S 5.7077159d+03 0.0025458 -0.0006463 0.0001249 1S 1.8619646d+03 0.0091758 -0.0023296 0.0004468 1S 6.7210915d+02 0.0290087 -0.0075105 0.0014560 1S 2.6204306d+02 0.0800571 -0.0212320 0.0040751 1S 1.0850770d+02 0.1843797 -0.0530312 0.0103862 1S 4.7127355d+01 0.3228796 -0.1067512 0.0206983 1S 2.1271370d+01 0.3488254 -0.1639316 0.0335854 1S 9.7533218d+00 0.1610895 -0.0906688 0.0174996 1S 3.7546443d+00 0.0148005 0.2722422 -0.0590344 1S 1.6053662d+00 -0.0004514 0.5718580 -0.1670064 1S 6.7446500d-01 0.0005772 0.3075209 -0.1874317 1S 1.1406656d-01 -0.0000695 0.0081193 0.5921730 1S 4.0867512d-02 0.0000299 -0.0024387 0.5397025 P 2P BASIS/ORB.ENERGY -2.2820869 2P 5.4015757d+02 0.0008333 2P 1.2796894d+02 0.0068830 2P 4.1040618d+01 0.0337875 2P 1.5252435d+01 0.1143583 2P 6.1637752d+00 0.2599984 2P 2.5591680d+00 0.3844344 2P 1.0594433d+00 0.3372436 2P 4.1728744d-01 0.1017744 *** Overlap Matrix *** S 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 1 1.000 2 0.552 1.000 3 0.213 0.685 1.000 4 0.086 0.329 0.755 1.000 5 0.037 0.151 0.415 0.799 1.000 6 0.017 0.072 0.210 0.481 0.830 1.000 7 0.009 0.036 0.107 0.262 0.533 0.852 1.000 8 0.004 0.018 0.056 0.141 0.308 0.576 0.868 1.000 9 0.002 0.010 0.030 0.077 0.173 0.348 0.610 0.881 1.000 10 0.001 0.005 0.017 0.042 0.097 0.203 0.383 0.637 0.891 1.000 11 0.001 0.003 0.009 0.024 0.055 0.116 0.227 0.408 0.655 0.895 1.000 12 0.000 0.001 0.005 0.012 0.027 0.057 0.115 0.216 0.378 0.604 0.848 1.000 13 0.000 0.001 0.002 0.006 0.014 0.030 0.061 0.117 0.213 0.365 0.582 0.877 1.000 14 0.000 0.000 0.001 0.003 0.007 0.016 0.032 0.062 0.115 0.203 0.345 0.609 0.872 1.000 15 0.000 0.000 0.000 0.001 0.002 0.004 0.009 0.016 0.031 0.056 0.099 0.197 0.351 0.590 1.000 16 0.000 0.000 0.000 0.000 0.001 0.002 0.004 0.008 0.014 0.026 0.046 0.094 0.174 0.316 0.827 1.000 P 1 2 3 4 5 6 7 8 1 1.000 2 0.549 1.000 3 0.188 0.681 1.000 4 0.061 0.299 0.745 1.000 5 0.021 0.113 0.373 0.780 1.000 6 0.007 0.040 0.152 0.412 0.791 1.000 7 0.002 0.014 0.055 0.171 0.421 0.790 1.000 8 0.001 0.004 0.018 0.059 0.166 0.402 0.770 1.000 ----------------------------------------------------------------------------------------------------