NEODIUM [XE]6S(2)5D(0)4F(4), 5I
CHARGE = 60.000000
SYMMETRY SPECIES S P D F
NUMBER OF BASIS FUNCTIONS 27 23 15 10
NUMBER OF CLOSED SHELLS 6 4 2 0
NUMBER OF OPEN SHELLS 0 0 0 1
OPEN SHELL OCCUPATION NUMBER 0 0 0 4
*** FINAL SCF RESULTS ***
E = -9620.368528785
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S 6S
BASIS/ORB.ENERGY -1609.1241000 -264.3924300 -59.0884480 -12.4964680 -1.8494977 -0.1734712
S 2.9095464D+10 0.0000041 -0.0000015 0.0000007 0.0000003 0.0000001 0.0000000
S 3.5474248D+09 0.0000138 -0.0000049 0.0000023 0.0000011 0.0000004 -0.0000001
S 6.2660415D+08 0.0000418 -0.0000149 0.0000069 0.0000032 0.0000013 -0.0000003
S 1.3247865D+08 0.0001133 -0.0000405 0.0000186 0.0000088 0.0000034 -0.0000009
S 3.2558625D+07 0.0002751 -0.0000982 0.0000451 0.0000214 0.0000084 -0.0000022
S 9.1881109D+06 0.0006022 -0.0002152 0.0000988 0.0000468 0.0000183 -0.0000048
S 2.9315518D+06 0.0012400 -0.0004434 0.0002036 0.0000965 0.0000378 -0.0000100
S 1.0008688D+06 0.0025742 -0.0009239 0.0004241 0.0002011 0.0000788 -0.0000208
S 3.5389774D+05 0.0053098 -0.0019108 0.0008785 0.0004164 0.0001631 -0.0000431
S 1.3037114D+05 0.0107832 -0.0039190 0.0018013 0.0008547 0.0003351 -0.0000884
S 4.9842271D+04 0.0222042 -0.0081409 0.0037565 0.0017810 0.0006976 -0.0001843
S 1.9521555D+04 0.0467296 -0.0175953 0.0081228 0.0038604 0.0015143 -0.0003995
S 7.8510058D+03 0.0972674 -0.0378255 0.0176383 0.0083750 0.0032808 -0.0008671
S 3.2730637D+03 0.1899726 -0.0802547 0.0376571 0.0179829 0.0070635 -0.0018630
S 1.4102050D+03 0.3129487 -0.1503503 0.0728080 0.0348040 0.0136489 -0.0036104
S 6.2666120D+02 0.3351248 -0.2117965 0.1058200 0.0514756 0.0203204 -0.0053547
S 2.8753121D+02 0.1544400 -0.0528809 0.0267724 0.0122206 0.0046683 -0.0012623
S 1.2276019D+02 0.0135809 0.4817222 -0.3822602 -0.2029313 -0.0813321 0.0216226
S 5.6635177D+01 -0.0008156 0.5801374 -0.6165149 -0.3656437 -0.1512579 0.0400553
S 2.2562431D+01 0.0002476 0.1082338 0.3898408 0.3471996 0.1580672 -0.0420791
S 1.1584069D+01 -0.0001790 -0.0182374 0.8616617 1.0143370 0.4875526 -0.1334950
S 4.4274956D+00 0.0000796 0.0064850 0.1260358 -0.5342920 -0.3720851 0.1085552
S 2.2154057D+00 -0.0000360 -0.0032512 -0.0192295 -0.8959827 -0.8197312 0.2435086
S 6.2284904D-01 0.0000122 0.0010489 0.0050627 -0.0633007 0.7013590 -0.2599035
S 2.8814518D-01 -0.0000063 -0.0005168 -0.0024680 0.0156213 0.6469881 -0.4327512
S 5.0162524D-02 0.0000016 0.0001354 0.0006143 -0.0032617 0.0219282 0.7103886
S 2.1350077D-02 -0.0000008 -0.0000653 -0.0002957 0.0015313 -0.0074689 0.4759315
P 2P 3P 4P 5P
BASIS/ORB.ENERGY -236.3468300 -50.0205640 -9.4215805 -1.0172260
P 4.8217378D+07 0.0000040 -0.0000019 -0.0000009 -0.0000003
P 7.2613553D+06 0.0000128 -0.0000062 -0.0000029 -0.0000010
P 1.5073401D+06 0.0000387 -0.0000188 -0.0000087 -0.0000031
P 3.8235630D+05 0.0001078 -0.0000524 -0.0000244 -0.0000086
P 1.1381377D+05 0.0002935 -0.0001428 -0.0000664 -0.0000235
P 3.8195061D+04 0.0008122 -0.0003961 -0.0001844 -0.0000650
P 1.4131438D+04 0.0022905 -0.0011214 -0.0005226 -0.0001848
P 5.7042242D+03 0.0065142 -0.0032086 -0.0014962 -0.0005272
P 2.4781889D+03 0.0183557 -0.0091344 -0.0042729 -0.0015132
P 1.1422855D+03 0.0492687 -0.0249728 -0.0117152 -0.0041297
P 5.5255985D+02 0.1179650 -0.0617203 -0.0291951 -0.0103706
P 2.7845795D+02 0.2299257 -0.1259033 -0.0600694 -0.0212131
P 1.4526851D+02 0.3298649 -0.1902637 -0.0922810 -0.0330694
P 7.7536685D+01 0.2943162 -0.1444460 -0.0653272 -0.0223520
P 4.1634185D+01 0.1265215 0.1323483 0.0972266 0.0359821
P 2.2368480D+01 0.0168207 0.4777592 0.3494995 0.1377611
P 1.2189504D+01 0.0008993 0.4143113 0.3058593 0.1110877
P 6.5377726D+00 -0.0002970 0.1127333 -0.2648314 -0.1341215
P 3.3940219D+00 0.0000355 0.0071423 -0.6315696 -0.3623269
P 1.7295041D+00 -0.0000719 0.0007176 -0.3192268 -0.1372745
P 7.5379370D-01 0.0000229 -0.0000956 -0.0311411 0.4632934
P 3.3887829D-01 -0.0000097 0.0000286 0.0012302 0.5844264
P 1.3960772D-01 0.0000026 -0.0000062 -0.0003116 0.1531668
D 3D 4D
BASIS/ORB.ENERGY -37.3088230 -4.9083092
D 1.2677919D+04 0.0000517 -0.0000238
D 3.3468628D+03 0.0003830 -0.0001766
D 1.2195618D+03 0.0021144 -0.0009765
D 5.2306807D+02 0.0093875 -0.0043634
D 2.4731472D+02 0.0333560 -0.0156115
D 1.2413536D+02 0.0942268 -0.0448243
D 6.4965013D+01 0.2041826 -0.0981123
D 3.4760943D+01 0.3207313 -0.1505958
D 1.8905104D+01 0.3323567 -0.1316222
D 1.0333931D+01 0.1837705 0.0698769
D 5.5709417D+00 0.0430452 0.3476103
D 2.9519905D+00 0.0028033 0.4313625
D 1.5328380D+00 0.0002624 0.2478214
D 7.5575620D-01 -0.0000220 0.0586992
D 3.0598871D-01 0.0000122 0.0032204
F 4F
BASIS/ORB.ENERGY -0.4369494
F 3.7959709D+02 -0.0003538
F 1.3109244D+02 -0.0031276
F 5.6143064D+01 -0.0158540
F 2.6350663D+01 -0.0526287
F 1.2769647D+01 -0.1356307
F 6.2466792D+00 -0.2511032
F 2.9709753D+00 -0.3361944
F 1.3491672D+00 -0.3288720
F 5.6686572D-01 -0.2286271
F 2.0819149D-01 -0.0909939