POTASSIUM K(2)L(8)3S(2)3P(6)4S(1), 2S CHARGE = 19.000000 SYMMETRY SPECIES S P NUMBER OF BASIS FUNCTIONS 20 15 NUMBER OF CLOSED SHELLS 3 2 NUMBER OF OPEN SHELLS 1 0 OPEN SHELL OCCUPATION NUMBER 1 0 *** FINAL SCF RESULTS *** E = -601.464044069 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -134.1355200 -14.6011630 -1.7608683 -.1475713 1S .1461230D+08 .0000266 -.0000077 -.0000025 -.0000005 1S .1741461D+07 .0000961 -.0000278 -.0000092 -.0000018 1S .3361761D+06 .0002874 -.0000833 -.0000274 -.0000053 1S .8431995D+05 .0007870 -.0002284 -.0000754 -.0000146 1S .2526447D+05 .0020805 -.0006044 -.0001989 -.0000382 1S .8625915D+04 .0055200 -.0016136 -.0005337 -.0001039 1S .3220934D+04 .0149213 -.0043847 -.0014420 -.0002746 1S .1285786D+04 .0392041 -.0117771 -.0039145 -.0007676 1S .5436000D+03 .0945382 -.0293776 -.0096949 -.0018319 1S .2403147D+03 .1975968 -.0671203 -.0226560 -.0044908 1S .1097085D+03 .3215846 -.1283417 -.0433141 -.0080799 1S .5144194D+02 .3244053 -.1822896 -.0656579 -.0134906 1S .2448655D+02 .1422935 -.0812801 -.0278300 -.0039308 1S .1039178D+02 .0138401 .3222526 .1326501 .0226156 1S .4915152D+01 -.0005783 .5770634 .3830284 .0883175 1S .2373158D+01 .0004626 .2501097 .2030637 .0279985 1S .8729544D+00 -.0002111 .0168893 -.5681074 -.1100336 1S .3752636D+00 .0000700 -.0016612 -.5939106 -.2832210 1S .1671590D+00 -.0000301 .0008653 -.0910745 -.0372791 1S .2767764D-01 .0000033 -.0000839 -.0010204 1.0759179 P 2P 3P BASIS/ORB.ENERGY -11.5242430 -.9530934 2P .4096503D+05 .0000153 -.0000047 2P .7144112D+04 .0000919 -.0000281 2P .1976100D+04 .0004836 -.0001472 2P .6821308D+03 .0022592 -.0006926 2P .2692792D+03 .0089763 -.0027501 2P .1162312D+03 .0300782 -.0093600 2P .5327426D+02 .0842963 -.0266187 2P .2548098D+02 .1872044 -.0613041 2P .1245399D+02 .3120773 -.1048146 2P .6155921D+01 .3490815 -.1278942 2P .3053428D+01 .1951319 -.0245975 2P .1434969D+01 .0335029 .2566280 2P .6654156D+00 .0001982 .4585006 2P .3021998D+00 .0004955 .3547818 2P .1287552D+00 -.0001091 .0793233