COPPER K(2)L(8)3S(2)3P(6)4S(1)3D(10), 2S CHARGE = 29.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 15 9 NUMBER OF CLOSED SHELLS 3 2 1 NUMBER OF OPEN SHELLS 1 0 0 OPEN SHELL OCCUPATION NUMBER 1 0 0 *** FINAL SCF RESULTS *** E = -1653.194993352 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -332.4893700 -41.6565580 -5.1539998 -0.2445242 S 6.7793730D+07 0.0000289 -0.0000091 -0.0000034 -0.0000006 S 7.4022270D+06 0.0001098 -0.0000344 -0.0000129 -0.0000023 S 1.3080110D+06 0.0003355 -0.0001053 -0.0000395 -0.0000070 S 3.0053580D+05 0.0009223 -0.0002899 -0.0001088 -0.0000192 S 8.2258000D+04 0.0023856 -0.0007514 -0.0002822 -0.0000499 S 2.5879870D+04 0.0060631 -0.0019217 -0.0007222 -0.0001277 S 8.9765310D+03 0.0156728 -0.0050048 -0.0018831 -0.0003329 S 3.3675650D+03 0.0404938 -0.0132201 -0.0049858 -0.0008820 S 1.3428960D+03 0.0999706 -0.0338814 -0.0128436 -0.0022732 S 5.6418310D+02 0.2127992 -0.0792731 -0.0303890 -0.0053832 S 2.4811230D+02 0.3417635 -0.1524140 -0.0598883 -0.0106563 S 1.1300260D+02 0.3211710 -0.2040535 -0.0840489 -0.0149903 S 5.2547730D+01 0.1134427 -0.0351352 -0.0153095 -0.0028645 S 2.3161700D+01 0.0060441 0.4686598 0.2687147 0.0503923 S 1.0756720D+01 0.0005586 0.5704648 0.4994813 0.0975406 S 4.6423960D+00 -0.0002549 0.1175133 -0.0901180 -0.0227210 S 2.0779930D+00 0.0000671 -0.0025749 -0.7635495 -0.1952527 S 8.5188350D-01 -0.0000355 0.0022232 -0.3895842 -0.1882508 S 1.1547540D-01 0.0000056 -0.0002272 -0.0085037 0.5523084 S 4.0529830D-02 -0.0000025 0.0001032 0.0025687 0.5635438 P 2P 3P BASIS/ORB.ENERGY -35.7998020 -3.3612464 P 5.1547640D+04 0.0000644 0.0000238 P 8.8521460D+03 0.0003704 0.0001372 P 2.3887210D+03 0.0019015 0.0007056 P 8.0480520D+02 0.0087293 0.0032611 P 3.1098980D+02 0.0331796 0.0125471 P 1.3335420D+02 0.0987677 0.0384250 P 6.1725930D+01 0.2203937 0.0891831 P 3.0004980D+01 0.3449769 0.1477044 P 1.5137720D+01 0.3240481 0.1361566 P 7.7766310D+00 0.1388239 -0.0546252 P 4.1183440D+00 0.0192957 -0.2957214 P 2.3086330D+00 0.0032639 -0.3283406 P 1.3821200D+00 -0.0000682 -0.2845808 P 7.3677900D-01 0.0004799 -0.1707545 P 3.1498890D-01 0.0000374 -0.0249183 D 3D BASIS/ORB.ENERGY -0.4793844 D 3.1281730D+02 0.0008629 D 8.8135560D+01 0.0081044 D 3.2228440D+01 0.0394674 D 1.3186590D+01 0.1239251 D 5.7295240D+00 0.2527732 D 2.5019170D+00 0.3353050 D 1.0550470D+00 0.3237648 D 4.1568650D-01 0.2296603 D 1.4785470D-01 0.0883465