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! EXAM02. ! 3-B-1 CH2 UHF calculation on methylene ground state. ! ! This test uses the default choice, COORD=UNIQUE, to ! enter the molecule. Only the symmetry unique atoms ! are given, and they must be given in the orientation ! which GAMESS expects. ! ! This job tests the UHF energy and the UHF gradient. ! In addition, the orbitals are localized. ! ! The initial energy is -37.228465066. ! The FINAL energy is -37.2810867259 after 11 iterations. ! The unrestricted wavefunction has= 2.013. ! Mulliken, Lowdin charges on C are -0.020584, 0.018720. ! The spin density at Hydrogen is -0.0167104. ! The dipole moment is 0.016188. ! The RMS gradient is 0.027589766. ! FINAL localization sums are 30.57 and 25.14 Debye**2. ! $CONTRL SCFTYP=UHF MULT=3 RUNTYP=GRADIENT LOCAL=BOYS $END $SYSTEM TIMLIM=1 $END $BASIS GBASIS=STO NGAUSS=2 $END $GUESS GUESS=HUCKEL $END $DATA Methylene...3-B-1 state...UHF/STO-2G Cnv 2 Carbon 6.0 Hydrogen 1.0 0.0 0.82884 0.7079 $END