All the following calculation is using 6-31G** in GAMESS: 1) H2 (this is the title card) E(RHF)= -1.1312843467, E(NUC)= 0.7142857143, 5 ITERS POPULATION ANALYSIS H 1.00000 0.00000 1.00000 0.00000 H 1.00000 0.00000 1.00000 0.00000 MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 0.700000 DIPOLE 0.000000 0.000000 0.000000 2) CO (this is the title card) E(RHF)= -112.7373211921, E(NUC)= 22.5140712946, 11 ITERS POPULATION ANALYSIS C 5.71588 0.28412 5.91622 0.08378 O 8.28412 -0.28412 8.08378 -0.08378 MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 1.218120 DIPOLE 0.000000 0.000000 -0.332277 3) N2 (this is the title card) E(RHF)= -108.9426863885, E(NUC)= 23.6258437801, 8 ITERS POPULATION ANALYSIS N 7.00000 0.00000 7.00000 0.00000 N 7.00000 0.00000 7.00000 0.00000 MOMENTS AT POINT 1 X,Y,Z= 0.000000 0.000000 1.037000 DIPOLE 0.000000 0.000000 0.000000 There had been misunderstanding in my former calculations of the ensuing molecules: since Szabo and Ostlund's book provided standard geometry for these molecules, I thought that the properties (energy, dipole moment) tabled on the book under 6-31G** basis set would be all for this standard geometry, i.e, without specific geometry optimization for each basis set. It turned out that the authors doesn't mean that and optimization is required (The minimized geometry would be different for different basis sets). After doing that the results agreed with the book. It should be kept in mind from now on that properties listed under a specific basis set are meant to be the optimized values. 4) H2O (this is the title card) COORDINATES OF SYMMETRY UNIQUE ATOMS (ANGS) ATOM CHARGE X Y Z ------------------------------------------------------------ O 8.0 0.0000000000 0.0000000000 -0.2357489875 H 1.0 0.7530039649 0.0000000000 -0.8035000122 TOTAL ENERGY = -76.0236150193, E(NUC)= 9.32945350371 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 O 8.670689 -0.670689 8.443054 -0.443054 2 H 0.664655 0.335345 0.778473 0.221527 3 H 0.664655 0.335345 0.778473 0.221527 DX DY DZ /D/ (DEBYE) 0.000000 0.000000 -2.147606 2.147606 5) NH3 (this is the title card) INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ N H H H 1 N 0.0000000 1.0008645 * 1.0008645 * 1.0008645 * 2 H 1.0008645 * 0.0000000 1.6150752 * 1.6150752 * 3 H 1.0008645 * 1.6150752 * 0.0000000 1.6150752 * 4 H 1.0008645 * 1.6150752 * 1.6150752 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 12.0860691590 ELECTRONIC ENERGY = -68.2816138101 TOTAL ENERGY = -56.1955446512 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 N 7.792229 -0.792229 7.527206 -0.527206 2 H 0.735924 0.264076 0.823502 0.176498 3 H 0.735924 0.264076 0.823502 0.176498 4 H 0.735924 0.264076 0.825790 0.174210 DX DY DZ /D/ (DEBYE) 0.000000 0.000000 1.838417 1.838417 6) CH4 (this is the title card) INTERNUCLEAR DISTANCES (ANGS.) ------------------------------ H C H H H 1 H 0.0000000 1.0835400 * 1.7694129 * 1.7694129 * 1.7694129 * 2 C 1.0835400 * 0.0000000 1.0835403 * 1.0835403 * 1.0835403 * 3 H 1.7694129 * 1.0835403 * 0.0000000 1.7694146 * 1.7694146 * 4 H 1.7694129 * 1.0835403 * 1.7694146 * 0.0000000 1.7694146 * 5 H 1.7694129 * 1.0835403 * 1.7694146 * 1.7694146 * 0.0000000 * ... LESS THAN 3.000 NUCLEAR ENERGY = 13.5154887550 ELECTRONIC ENERGY = -53.7171935424 TOTAL ENERGY = -40.2017047874 TOTAL MULLIKEN AND LOWDIN ATOMIC POPULATIONS ATOM MULL.POP. CHARGE LOW.POP. CHARGE 1 H 0.881688 0.118312 0.895420 0.104580 2 C 6.473249 -0.473249 6.426934 -0.426934 3 H 0.881688 0.118312 0.891828 0.108172 4 H 0.881688 0.118312 0.891828 0.108172 5 H 0.881688 0.118312 0.893989 0.106011 ********************************************************************************************* An sample input file for CH4 looks like: $CONTRL SCFTYP=RHF RUNTYP=OPTIMIZE COORD=ZMT UNITS=BOHR NZVAR=0 $END $STATPT OPTTOL=1.0E-5 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=1 POLAR=POPLE $END $GUESS GUESS=HUCKEL $END $DATA CH4 (this is the title card) CNV 3 H C 1 rCH H 2 rCH 1 aHCH H 2 rCH 1 aHCH 3 120 H 2 rCH 1 aHCH 3 240 rCH = 2.050 aHCH = 109.47 $END Li Ju. Oct.23, 95