[Molden Format] [N_ATOMS] 6 [ATOMS] (AU) H1 1 1 0.00000000 0.00000000 2.47554122 H1 2 1 0.00000000 0.00000000 -2.47554122 H2 3 1 0.00000000 2.47554122 0.00000000 H2 4 1 0.00000000 -2.47554122 0.00000000 H3 5 1 -2.47554122 0.00000000 0.00000000 H3 6 1 2.47554122 0.00000000 0.00000000 [CHARGE] (MULLIKEN) -5.8175686490358203E-014 -5.8175686490358203E-014 2.8199664825478976E-014 2.8199664825478976E-014 2.7533531010703882E-014 2.7533531010703882E-014 [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= 1ag Ene= -0.4580 Spin= Alpha Occup= 2.00000 1 0.31841387 2 0.31841387 3 0.31841387 4 0.31841387 5 0.31841387 6 0.31841387 Sym= 2ag Ene= 0.2039 Spin= Alpha Occup= 0.00000 1 -0.39429107 2 -0.39429107 3 0.66888266 4 0.66888266 5 -0.27459159 6 -0.27459159 Sym= 3ag Ene= 0.2039 Spin= Alpha Occup= 0.00000 1 -0.54471511 2 -0.54471511 3 -0.06910853 4 -0.06910853 5 0.61382364 6 0.61382364 Sym= 1b3u Ene= -0.1008 Spin= Alpha Occup= 1.33333 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.72146229 6 -0.72146229 Sym= 1b2u Ene= -0.1008 Spin= Alpha Occup= 1.33333 1 0.00000000 2 0.00000000 3 0.72146229 4 -0.72146229 5 0.00000000 6 0.00000000 Sym= 1b1u Ene= -0.1008 Spin= Alpha Occup= 1.33333 1 0.72146229 2 -0.72146229 3 0.00000000 4 0.00000000 5 0.00000000 6 0.00000000