[Molden Format] [Atoms] Angs O 1 8 0.0000000000 0.0000000000 0.0000000000 H 2 1 0.9686300000 0.0000000000 0.0000000000 H 3 1 -0.2344057191 0.9398393670 0.0000000000 [STO] 1 0 0 0 1 1.5521451600 0.9776767193 1 1 0 0 0 1.5521451600 1.6933857512 1 0 1 0 0 1.5521451600 1.6933857512 1 0 0 1 0 1.5521451600 1.6933857512 2 0 0 0 0 1.4738648100 1.0095121222 3 0 0 0 0 1.4738648100 1.0095121222 [MO] Sym= A' Ene= -36.5122808905 Spin = Alpha Occup = 1.0 1 -0.9641485187 2 -0.0496565346 3 -0.0635625479 4 0.0000000000 5 -0.1787619435 6 -0.1787619435 Sym= A' Ene= -16.7800017103 Spin = Alpha Occup = 1.0 1 -0.0000000000 2 -0.6282552553 3 0.4908075563 4 0.0000000000 5 -0.4268508387 6 0.4268508387 Sym= A' Ene= -14.8976183371 Spin = Alpha Occup = 1.0 1 0.2049268409 2 -0.5119434830 3 -0.6553101709 4 -0.0000000000 5 -0.3650256429 6 -0.3650256429 Sym= A'' Ene= -12.9206548926 Spin = Alpha Occup = 1.0 1 -0.0000000000 2 0.0000000000 3 0.0000000000 4 -1.0000000000 5 0.0000000000 6 0.0000000000 Sym= A' Ene= 4.2427560253 Spin = Alpha Occup = 0.0 1 -0.1685901056 2 -0.3383038776 3 -0.4330438402 4 -0.0000000000 5 0.5786194324 6 0.5786194324 Sym= A' Ene= 6.4604898640 Spin = Alpha Occup = 0.0 1 0.0000000000 2 -0.4757036046 3 0.3716306736 4 -0.0000000000 5 0.5637360744 6 -0.5637360744 Sym= A' Ene= -36.5122808905 Spin = Beta Occup = 1.0 1 -0.9641485187 2 -0.0496565346 3 -0.0635625479 4 -0.0000000000 5 -0.1787619435 6 -0.1787619435 Sym= A' Ene= -16.7800017103 Spin = Beta Occup = 1.0 1 0.0000000000 2 -0.6282552553 3 0.4908075563 4 0.0000000000 5 -0.4268508387 6 0.4268508387 Sym= A' Ene= -14.8976183370 Spin = Beta Occup = 1.0 1 0.2049268409 2 -0.5119434830 3 -0.6553101709 4 0.0000000000 5 -0.3650256429 6 -0.3650256429 Sym= A'' Ene= -12.9206548926 Spin = Beta Occup = 1.0 1 -0.0000000000 2 0.0000000000 3 0.0000000000 4 1.0000000000 5 0.0000000000 6 0.0000000000 Sym= A' Ene= 4.2427560253 Spin = Beta Occup = 0.0 1 -0.1685901056 2 -0.3383038776 3 -0.4330438402 4 0.0000000000 5 0.5786194324 6 0.5786194324 Sym= A' Ene= 6.4604898640 Spin = Beta Occup = 0.0 1 -0.0000000000 2 -0.4757036046 3 0.3716306736 4 0.0000000000 5 0.5637360744 6 -0.5637360744