MOLYBDENUM K(2)L(8)M(18)4S(2)4P(6)5S(1)4D(5), 7S
CHARGE = 42.000000
SYMMETRY SPECIES S P D
NUMBER OF BASIS FUNCTIONS 23 19 12
NUMBER OF CLOSED SHELLS 4 3 1
NUMBER OF OPEN SHELLS 1 0 1
OPEN SHELL OCCUPATION NUMBER 1 0 5
*** FINAL SCF RESULTS ***
E = -4046.292011494
ORBITAL ENERGIES AND EXPANSION COEFFICIENTS
S 1S 2S 3S 4S 5S
BASIS/ORB.ENERGY -738.9189700 -107.1150400 -19.4078570 -2.8956597 -0.2370909
S 1.4423010D+09 0.0000102 -0.0000034 -0.0000014 -0.0000006 0.0000001
S 1.3850920D+08 0.0000422 -0.0000140 -0.0000059 -0.0000023 0.0000006
S 2.2330600D+07 0.0001289 -0.0000429 -0.0000181 -0.0000071 0.0000019
S 4.8760050D+06 0.0003411 -0.0001135 -0.0000479 -0.0000188 0.0000050
S 1.2466860D+06 0.0008535 -0.0002843 -0.0001202 -0.0000471 0.0000125
S 3.5922570D+05 0.0020179 -0.0006739 -0.0002848 -0.0001117 0.0000296
S 1.1456530D+05 0.0045932 -0.0015407 -0.0006526 -0.0002557 0.0000678
S 4.0226950D+04 0.0101563 -0.0034329 -0.0014509 -0.0005696 0.0001512
S 1.5261270D+04 0.0228096 -0.0078091 -0.0033233 -0.0013017 0.0003447
S 6.0670310D+03 0.0526862 -0.0184900 -0.0078394 -0.0030840 0.0008194
S 2.4900560D+03 0.1199842 -0.0441690 -0.0190277 -0.0074585 0.0019739
S 1.0531300D+03 0.2408190 -0.0981967 -0.0424197 -0.0167761 0.0044641
S 4.6145170D+02 0.3567087 -0.1790484 -0.0811358 -0.0319941 0.0084640
S 2.0721980D+02 0.2913603 -0.2008403 -0.0933453 -0.0378199 0.0101429
S 9.0051400D+01 0.0712773 0.0902098 0.0475938 0.0209931 -0.0058375
S 4.3063020D+01 -0.0035553 0.5804685 0.4556318 0.1965333 -0.0524777
S 2.0396970D+01 0.0022988 0.4473644 0.4333044 0.2096913 -0.0582177
S 7.8512320D+00 -0.0010417 0.0526349 -0.5873321 -0.3831555 0.1119486
S 3.7185010D+00 0.0004841 -0.0068239 -0.7060291 -0.6870366 0.2086032
S 1.1453490D+00 -0.0001827 0.0020440 -0.0580356 0.6942597 -0.2774364
S 5.0537080D-01 0.0000904 -0.0010129 0.0113983 0.6482264 -0.4026790
S 1.0456460D-01 -0.0000252 0.0002638 -0.0027393 0.0269224 0.4980573
S 4.0524980D-02 0.0000107 -0.0001173 0.0011492 -0.0112202 0.6871143
P 2P 3P 4P
BASIS/ORB.ENERGY -95.5423090 -15.5041140 -1.7488269
P 1.4176790D+06 0.0000136 -0.0000059 0.0000022
P 2.0865440D+05 0.0000543 -0.0000237 0.0000086
P 4.6272250D+04 0.0002023 -0.0000883 0.0000321
P 1.3257510D+04 0.0007254 -0.0003173 0.0001152
P 4.5679090D+03 0.0025731 -0.0011294 0.0004107
P 1.7793670D+03 0.0089335 -0.0039466 0.0014353
P 7.5673640D+02 0.0288640 -0.0129178 0.0047140
P 3.4351670D+02 0.0816992 -0.0375038 0.0137250
P 1.6440970D+02 0.1866685 -0.0892650 0.0329482
P 8.1916810D+01 0.3159408 -0.1595899 0.0593857
P 4.2078780D+01 0.3420744 -0.1748539 0.0654411
P 2.1905730D+01 0.1854156 0.0125188 -0.0158812
P 1.1282450D+01 0.0359765 0.3538921 -0.1714666
P 5.8690470D+00 0.0018212 0.4868715 -0.2745045
P 3.0850870D+00 0.0003711 0.2311728 -0.0800295
P 1.5987470D+00 -0.0000775 0.0312378 0.3531786
P 8.0073240D-01 -0.0000023 0.0017118 0.5210330
P 3.8552660D-01 -0.0000122 0.0001608 0.2789365
P 1.6187280D-01 -0.0000006 0.0000355 0.0385143
D 3D 4D
BASIS/ORB.ENERGY -9.1464741 -0.3409629
D 2.5824030D+03 0.0001263 -0.0000324
D 6.9301570D+02 0.0011848 -0.0003123
D 2.5547700D+02 0.0072595 -0.0018789
D 1.0751770D+02 0.0323236 -0.0085619
D 4.8475040D+01 0.1054893 -0.0277891
D 2.2831430D+01 0.2432203 -0.0656039
D 1.0889790D+01 0.3741045 -0.0945962
D 5.1458410D+00 0.3491265 -0.0762204
D 2.3426160D+00 0.1347105 0.1214173
D 9.4059410D-01 0.0103911 0.4094502
D 3.5013850D-01 0.0000834 0.4712928
D 1.1727850D-01 -0.0000165 0.2554680