ARSENIC K(2)L(8)M(18)4S(2)4P(3), 4S CHARGE = 33.000000 SYMMETRY SPECIES S P D NUMBER OF BASIS FUNCTIONS 20 15 9 NUMBER OF CLOSED SHELLS 4 2 1 NUMBER OF OPEN SHELLS 0 1 0 OPEN SHELL OCCUPATION NUMBER 0 3 0 *** FINAL SCF RESULTS *** E = -2259.095511826 ORBITAL ENERGIES AND EXPANSION COEFFICIENTS S 1S 2S 3S 4S BASIS/ORB.ENERGY -438.9577400 -57.7759910 -8.2740835 -0.7027929 S 7.2421890D+07 0.0000408 -0.0000131 -0.0000051 -0.0000014 S 7.7040750D+06 0.0001575 -0.0000504 -0.0000197 -0.0000054 S 1.3365730D+06 0.0004840 -0.0001550 -0.0000606 -0.0000168 S 3.0394350D+05 0.0013170 -0.0004225 -0.0001651 -0.0000457 S 8.3289250D+04 0.0033816 -0.0010894 -0.0004263 -0.0001181 S 2.5994450D+04 0.0086027 -0.0027863 -0.0010898 -0.0003012 S 8.9795770D+03 0.0218944 -0.0071922 -0.0028237 -0.0007834 S 3.3667950D+03 0.0553655 -0.0186023 -0.0073028 -0.0020162 S 1.3464700D+03 0.1308397 -0.0465134 -0.0184686 -0.0051420 S 5.6774580D+02 0.2607128 -0.1033889 -0.0414234 -0.0114418 S 2.4923080D+02 0.3673427 -0.1861924 -0.0777822 -0.0219019 S 1.1199520D+02 0.2665249 -0.1844035 -0.0802660 -0.0221396 S 4.6328140D+01 0.0515716 0.1583685 0.0810341 0.0219824 S 2.2611220D+01 -0.0062117 0.5924934 0.4311878 0.1342824 S 1.0910110D+01 0.0032639 0.3817974 0.3577699 0.1061374 S 4.5498340D+00 -0.0016351 0.0430589 -0.4529038 -0.1560591 S 2.1494630D+00 0.0009331 -0.0030621 -0.6795838 -0.4009016 S 1.0337510D+00 -0.0003923 0.0016736 -0.1811291 -0.1328504 S 3.0892460D-01 0.0001001 -0.0003318 -0.0047624 0.7170595 S 1.1206710D-01 -0.0000306 0.0000878 0.0005291 0.4949176 P 2P 3P 4P BASIS/ORB.ENERGY -50.4853970 -5.9328692 -0.3680265 P 4.9515580D+04 0.0001124 0.0000441 0.0000098 P 8.4637830D+03 0.0006493 0.0002553 0.0000569 P 2.2908560D+03 0.0032876 0.0012953 0.0002874 P 7.7965970D+02 0.0143992 0.0057321 0.0012807 P 3.0545690D+02 0.0520421 0.0210459 0.0046790 P 1.3097990D+02 0.1477822 0.0621095 0.0139804 P 5.9698960D+01 0.3012652 0.1326249 0.0297125 P 2.8408790D+01 0.3855789 0.1807578 0.0416023 P 1.3883000D+01 0.2377668 0.0428504 0.0057380 P 6.6102210D+00 0.0475902 -0.3159446 -0.0838241 P 3.0821260D+00 0.0016841 -0.5170709 -0.1548983 P 1.3919830D+00 0.0007929 -0.2858490 -0.0779075 P 4.8254700D-01 -0.0001076 -0.0262492 0.2924507 P 1.9228260D-01 0.0000567 0.0032250 0.5668626 P 7.2849660D-02 -0.0000193 -0.0009048 0.2963080 D 3D BASIS/ORB.ENERGY -2.0668833 D 7.1896480D+02 0.0003604 D 2.0798400D+02 0.0032671 D 7.9590850D+01 0.0171524 D 3.4514110D+01 0.0610645 D 1.5730540D+01 0.1637904 D 7.2805600D+00 0.2993089 D 3.3000700D+00 0.3734579 D 1.4173160D+00 0.2979159 D 5.4472730D-01 0.0987108