[Molden Format] [N_ATOMS] 7 [ATOMS] (AU) S1 1 16 0.00000000 0.00000000 0.00000000 H2 2 1 0.00000000 0.00000000 2.47554122 H2 3 1 0.00000000 0.00000000 -2.47554122 H3 4 1 0.00000000 2.47554122 0.00000000 H3 5 1 0.00000000 -2.47554122 0.00000000 H4 6 1 -2.47554122 0.00000000 0.00000000 H4 7 1 2.47554122 0.00000000 0.00000000 [CHARGE] (MULLIKEN) 0.96445172895301923 -0.32148390965102003 -0.32148390965102003 -0.32148390965101425 -0.32148390965101425 -0.32148390965101825 -0.32148390965101825 [GTO] (AU) 1 s 3 0.533125740E+03 0.154328971E+00 0.971095180E+02 0.535328142E+00 0.262816250E+02 0.444634542E+00 s 3 0.333297520E+02 -0.999672285E-01 0.774511750E+01 0.399512828E+00 0.251895260E+01 0.700115466E+00 s 3 0.202919430E+01 -0.219620370E+00 0.566140050E+00 0.225595430E+00 0.221583380E+00 0.900398428E+00 p 3 0.333297520E+02 0.155916271E+00 0.774511750E+01 0.607683723E+00 0.251895260E+01 0.391957392E+00 p 3 0.202919430E+01 0.105876040E-01 0.566140050E+00 0.595167008E+00 0.221583380E+00 0.462001008E+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 7 s 3 0.342525091E+01 0.154328971E+00 0.623913730E+00 0.535328142E+00 0.168855400E+00 0.444634542E+00 [MO] Sym= 1ag Ene= -91.2170 Spin= Alpha Occup= 2.00000 1 0.99415041 2 0.01713143 3 -0.00376554 4 0.00000000 5 0.00000000 6 0.00000000 7 0.00000000 8 0.00000000 9 0.00000000 10 0.00068329 11 0.00068329 12 0.00068329 13 0.00068329 14 0.00068329 15 0.00068329 Sym= 2ag Ene= -9.0378 Spin= Alpha Occup= 2.00000 1 -0.36661101 2 1.04549201 3 0.07125756 4 0.00000000 5 0.00000000 6 0.00000000 7 0.00000000 8 0.00000000 9 0.00000000 10 -0.01066430 11 -0.01066430 12 -0.01066430 13 -0.01066430 14 -0.01066430 15 -0.01066430 Sym= 3ag Ene= -1.1295 Spin= Alpha Occup= 2.00000 1 0.08470416 2 -0.29188992 3 0.80349364 4 0.00000000 5 0.00000000 6 0.00000000 7 0.00000000 8 0.00000000 9 0.00000000 10 0.08468370 11 0.08468370 12 0.08468370 13 0.08468370 14 0.08468370 15 0.08468370 Sym= 4ag Ene= -0.2428 Spin= Alpha Occup= 2.00000 1 0.00000000 2 -0.00000000 3 -0.00000000 4 0.00000000 5 0.00000000 6 0.00000000 7 0.00000000 8 0.00000000 9 0.00000000 10 -0.22191536 11 -0.22191536 12 -0.43876969 13 -0.43876969 14 0.66068505 15 0.66068505 Sym= 5ag Ene= -0.2428 Spin= Alpha Occup= 2.00000 1 0.00000000 2 -0.00000000 3 0.00000000 4 0.00000000 5 0.00000000 6 0.00000000 7 0.00000000 8 0.00000000 9 0.00000000 10 -0.63477049 11 -0.63477049 12 0.50956958 13 0.50956958 14 0.12520091 15 0.12520091 Sym= 6ag Ene= 0.4462 Spin= Alpha Occup= 0.00000 1 -0.07771484 2 0.21396865 3 -1.48692881 4 0.00000000 5 0.00000000 6 0.00000000 7 0.00000000 8 0.00000000 9 0.00000000 10 0.51818435 11 0.51818435 12 0.51818435 13 0.51818435 14 0.51818435 15 0.51818435 Sym= 1b3u Ene= -6.6735 Spin= Alpha Occup= 2.00000 1 0.00000000 2 0.00000000 3 0.00000000 4 0.98322744 5 0.00000000 6 0.00000000 7 0.06440263 8 0.00000000 9 0.00000000 10 0.00000000 11 0.00000000 12 0.00000000 13 0.00000000 14 0.01725795 15 -0.01725795 Sym= 2b3u Ene= -0.7054 Spin= Alpha Occup= 2.00000 1 0.00000000 2 0.00000000 3 0.00000000 4 0.22301170 5 0.00000000 6 0.00000000 7 -0.64140196 8 0.00000000 9 0.00000000 10 0.00000000 11 0.00000000 12 0.00000000 13 0.00000000 14 0.34445837 15 -0.34445837 Sym= 3b3u Ene= 0.6271 Spin= Alpha Occup= 0.00000 1 0.00000000 2 0.00000000 3 0.00000000 4 -0.29011272 5 0.00000000 6 0.00000000 7 1.20741722 8 0.00000000 9 0.00000000 10 0.00000000 11 0.00000000 12 0.00000000 13 0.00000000 14 0.89070037 15 -0.89070037 Sym= 1b2u Ene= -6.6735 Spin= Alpha Occup= 2.00000 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.98322744 6 0.00000000 7 0.00000000 8 0.06440263 9 0.00000000 10 0.00000000 11 0.00000000 12 -0.01725795 13 0.01725795 14 0.00000000 15 0.00000000 Sym= 2b2u Ene= -0.7054 Spin= Alpha Occup= 2.00000 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 -0.22301170 6 0.00000000 7 0.00000000 8 0.64140196 9 0.00000000 10 0.00000000 11 0.00000000 12 0.34445837 13 -0.34445837 14 0.00000000 15 0.00000000 Sym= 3b2u Ene= 0.6271 Spin= Alpha Occup= 0.00000 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.29011272 6 0.00000000 7 0.00000000 8 -1.20741722 9 0.00000000 10 0.00000000 11 0.00000000 12 0.89070037 13 -0.89070037 14 0.00000000 15 0.00000000 Sym= 1b1u Ene= -6.6735 Spin= Alpha Occup= 2.00000 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.00000000 6 0.98322744 7 0.00000000 8 0.00000000 9 0.06440263 10 -0.01725795 11 0.01725795 12 0.00000000 13 0.00000000 14 0.00000000 15 0.00000000 Sym= 2b1u Ene= -0.7054 Spin= Alpha Occup= 2.00000 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.00000000 6 -0.22301170 7 0.00000000 8 0.00000000 9 0.64140196 10 0.34445837 11 -0.34445837 12 0.00000000 13 0.00000000 14 0.00000000 15 0.00000000 Sym= 3b1u Ene= 0.6271 Spin= Alpha Occup= 0.00000 1 0.00000000 2 0.00000000 3 0.00000000 4 0.00000000 5 0.00000000 6 0.29011272 7 0.00000000 8 0.00000000 9 -1.20741722 10 0.89070037 11 -0.89070037 12 0.00000000 13 0.00000000 14 0.00000000 15 0.00000000