ZIRCONIUM K(2)L(8)M(18)4S(2)4P(6)5S(2)4D(2), 3F
CHARGE = 40.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 5 3 1
NUMBER OF OPEN SHELLS 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 2
*** FINAL SCF RESULTS ***
E = -3596.257826079
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -665.0901800 -94.7992050 -16.6864400 -2.5055860 -0.2134876
S 1.3409480D+09 0.0000089 -0.0000029 -0.0000012 -0.0000005 0.0000001
S 1.3986370D+08 0.0000343 -0.0000113 -0.0000047 -0.0000018 0.0000005
S 2.4062260D+07 0.0001028 -0.0000339 -0.0000141 -0.0000053 0.0000014
S 5.1674850D+06 0.0002902 -0.0000957 -0.0000399 -0.0000151 0.0000041
S 1.2477940D+06 0.0007661 -0.0002531 -0.0001055 -0.0000399 0.0000107
S 3.4595500D+05 0.0018248 -0.0006042 -0.0002517 -0.0000952 0.0000257
S 1.1069580D+05 0.0040286 -0.0013398 -0.0005595 -0.0002115 0.0000569
S 3.9814830D+04 0.0087602 -0.0029319 -0.0012211 -0.0004622 0.0001246
S 1.5286390D+04 0.0199602 -0.0067627 -0.0028369 -0.0010720 0.0002884
S 6.0352230D+03 0.0477383 -0.0165297 -0.0069044 -0.0026173 0.0007062
S 2.4339590D+03 0.1125554 -0.0408134 -0.0173095 -0.0065475 0.0017611
S 1.0105550D+03 0.2352732 -0.0939707 -0.0399568 -0.0152129 0.0041087
S 4.3316720D+02 0.3637196 -0.1789831 -0.0796548 -0.0303195 0.0081565
S 1.9046440D+02 0.3045314 -0.2072086 -0.0949148 -0.0368883 0.0100199
S 8.0050680D+01 0.0738679 0.0877980 0.0452695 0.0189032 -0.0052909
S 3.8418340D+01 -0.0056816 0.5843074 0.4500725 0.1870384 -0.0507684
S 1.8113770D+01 0.0031057 0.4450687 0.4245901 0.1950418 -0.0546407
S 6.8791370D+00 -0.0013586 0.0505975 -0.5916747 -0.3598981 0.1054613
S 3.1906480D+00 0.0006275 -0.0063209 -0.6989954 -0.6562195 0.2016554
S 9.3450750D-01 -0.0002384 0.0019575 -0.0541657 0.6779563 -0.2712878
S 4.1915020D-01 0.0001189 -0.0009861 0.0115494 0.6409380 -0.4051507
S 7.6307310D-02 -0.0000311 0.0002443 -0.0025244 0.0234814 0.6581110
S 3.0220390D-02 0.0000141 -0.0001105 0.0011070 -0.0069928 0.5274843
P 2P 3P 4P
BASIS/ORB.ENERGY -84.3294520 -13.1706510 -1.4948716
P 1.3873920D+06 0.0000113 -0.0000048 0.0000017
P 2.0533990D+05 0.0000449 -0.0000192 0.0000067
P 4.6117600D+04 0.0001656 -0.0000709 0.0000247
P 1.3285410D+04 0.0005982 -0.0002566 0.0000892
P 4.5629230D+03 0.0021430 -0.0009224 0.0003212
P 1.7769700D+03 0.0074810 -0.0032376 0.0011267
P 7.5621980D+02 0.0243950 -0.0106850 0.0037315
P 3.4352750D+02 0.0702251 -0.0314533 0.0110045
P 1.6445350D+02 0.1655945 -0.0770966 0.0271940
P 8.1916590D+01 0.2951617 -0.1445414 0.0513015
P 4.2050510D+01 0.3495433 -0.1783246 0.0640948
P 2.1953340D+01 0.2187185 -0.0388566 0.0069313
P 1.1350420D+01 0.0535311 0.2832752 -0.1291721
P 5.8758880D+00 0.0031228 0.4865547 -0.2455300
P 3.0823000D+00 0.0008357 0.3014031 -0.1571040
P 1.5989270D+00 -0.0002039 0.0589577 0.2243260
P 7.9890740D-01 0.0000842 0.0028778 0.5283008
P 3.8326360D-01 -0.0000404 0.0002724 0.3803323
P 1.6045860D-01 0.0000082 -0.0000472 0.0662426
D 3D 4D
BASIS/ORB.ENERGY -7.3906182 -0.3159060
D 1.4472630D+03 0.0002717 -0.0000649
D 4.2789390D+02 0.0022748 -0.0005508
D 1.6486610D+02 0.0124985 -0.0030050
D 7.1796700D+01 0.0485566 -0.0118519
D 3.3226150D+01 0.1394210 -0.0341040
D 1.5940230D+01 0.2788830 -0.0686324
D 7.6873630D+00 0.3740700 -0.0860415
D 3.6833530D+00 0.3004638 -0.0513398
D 1.6994100D+00 0.1022262 0.1363830
D 6.9344320D-01 0.0073209 0.4005676
D 2.6663750D-01 0.0001440 0.4705723
D 9.3592730D-02 0.0000255 0.2379564