[Molden Format] [N_ATOMS] 6 [ATOMS] (AU) H 1 1 0.00000000 0.00000000 2.47554122 H 2 1 0.00000000 2.47554122 0.00000000 H 3 1 -2.47554122 0.00000000 0.00000000 H 4 1 0.00000000 0.00000000 -2.47554122 H 5 1 0.00000000 -2.47554122 0.00000000 H 6 1 2.47554122 0.00000000 0.00000000 [GTO] (AU) 1 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 2 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 3 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 4 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 5 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 6 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 [MO] Sym= a1g Ene= -17.23869 Spin= Alpha Occup= 2.00000 1 0.32743 2 0.32743 3 0.32743 4 0.32743 5 0.32743 6 0.32743 Sym= t1u Ene= -13.276707 Spin= Alpha Occup= 2.00000 1 0.00000 2 0.72146 3 0.00000 4 0.00000 5 -0.72146 6 0.00000 Sym= t1u Ene= -13.276707 Spin= Alpha Occup= 1.00000 1 0.72146 2 0.00000 3 0.00000 4 -0.72146 5 0.00000 6 0.00000 Sym= t1u Ene= -13.276707 Spin= Alpha Occup= 1.0000 1 0.00000 2 0.00000 3 0.72146 4 0.00000 5 0.00000 6 -0.72146 Sym= eg Ene= -10.53217 Spin= Alpha Occup= 0.00000 1 0.67244 2 -0.33622 3 -0.33622 4 0.67244 5 -0.33622 6 -0.33622 Sym= eg Ene= -10.53216 Spin= Alpha Occup= 0.00000 1 -0.00000 2 0.58235 3 -0.58235 4 -0.00000 5 0.58235 6 -0.58235