[Molden Format] [N_Atoms] 7 [Atoms] (AU) C1 1 6 0.00000000 0.00000000 2.45594098 H2 2 1 0.00000000 1.70859966 3.58168863 H2 3 1 0.00000000 -1.70859966 3.58168863 C3 4 6 0.00000000 0.00000000 0.00000000 C4 5 6 0.00000000 0.00000000 -2.45594098 H5 6 1 1.70859966 0.00000000 -3.58168863 H5 7 1 -1.70859966 0.00000000 -3.58168863 [GTO] (AU) 1 s 3 0.294124936E+01 -0.999672292E-01 0.683483096E+00 0.399512826E+00 0.222289916E+00 0.700115469E+00 p 3 0.294124936E+01 0.155916275E+00 0.683483096E+00 0.607683719E+00 0.222289916E+00 0.391957393E+00 2 s 3 0.342525091E+01 0.154328967E+00 0.623913730E+00 0.535328142E+00 0.168855404E+00 0.444634542E+00 3 s 3 0.342525091E+01 0.154328967E+00 0.623913730E+00 0.535328142E+00 0.168855404E+00 0.444634542E+00 4 s 3 0.294124936E+01 -0.999672292E-01 0.683483096E+00 0.399512826E+00 0.222289916E+00 0.700115469E+00 p 3 0.294124936E+01 0.155916275E+00 0.683483096E+00 0.607683719E+00 0.222289916E+00 0.391957393E+00 5 s 3 0.294124936E+01 -0.999672292E-01 0.683483096E+00 0.399512826E+00 0.222289916E+00 0.700115469E+00 p 3 0.294124936E+01 0.155916275E+00 0.683483096E+00 0.607683719E+00 0.222289916E+00 0.391957393E+00 6 s 3 0.342525091E+01 0.154328967E+00 0.623913730E+00 0.535328142E+00 0.168855404E+00 0.444634542E+00 7 s 3 0.342525091E+01 0.154328967E+00 0.623913730E+00 0.535328142E+00 0.168855404E+00 0.444634542E+00 [MO] Sym= 2a1 Ene= -0.68007 Spin= Alpha Occup= 2.00000 1 0.18404 2 0.00000 3 0.00000 4 0.32269 5 0.22524 6 0.22524 7 -0.38866 8 0.00000 9 0.00000 10 0.00000 11 0.18404 12 0.00000 13 0.00000 14 -0.32269 15 0.22524 16 0.22524 Sym= 4a1 Ene= 2.00749 Spin= Alpha Occup= 0.00000 1 -1.00200 2 0.00000 3 0.00000 4 0.64813 5 0.18753 6 0.18753 7 1.65880 8 0.00000 9 0.00000 10 0.00000 11 -1.00200 12 0.00000 13 0.00000 14 -0.64813 15 0.18753 16 0.18753 Sym= 3e Ene= -0.47685 Spin= Alpha Occup= 2.00000 1 0.00000 2 0.66358 3 -0.01807 4 0.00000 5 -0.02525 6 0.02525 7 0.00000 8 0.53720 9 0.07178 10 0.00000 11 0.00000 12 -0.13523 13 0.08866 14 0.00000 15 -0.18896 16 0.18896 Sym= 4e Ene= -0.47685 Spin= Alpha Occup= 2.00000 1 0.00000 2 -0.08866 3 -0.13523 4 0.00000 5 -0.18896 6 0.18896 7 0.00000 8 -0.07178 9 0.53720 10 0.00000 11 0.00000 12 0.01807 13 0.66358 14 0.00000 15 0.02525 16 -0.02525 Sym= 5e Ene= -0.28130 Spin= Alpha Occup= 0.00000 1 0.00000 2 -0.78426 3 -0.00337 4 0.00000 5 0.02911 6 -0.02911 7 0.00000 8 0.83337 9 -0.10105 10 0.00000 11 0.00000 12 0.02775 13 0.09509 14 0.00000 15 -0.24005 16 0.24005 Sym= 6e Ene= -0.28130 Spin= Alpha Occup= 0.00000 1 0.00000 2 -0.09509 3 0.02775 4 0.00000 5 -0.24005 6 0.24005 7 0.00000 8 0.10105 9 0.83337 10 0.00000 11 0.00000 12 0.00337 13 -0.78426 14 0.00000 15 -0.02911 16 0.02911 Sym= 1b2 Ene= -0.53323 Spin= Alpha Occup= 2.00000 1 0.05711 2 0.00000 3 0.00000 4 -0.40835 5 -0.18522 6 -0.18522 7 0.00000 8 0.00000 9 0.00000 10 0.46993 11 -0.05711 12 0.00000 13 0.00000 14 -0.40835 15 0.18522 16 0.18522 Sym= 2b2 Ene= 2.37386 Spin= Alpha Occup= 0.00000 1 -1.25088 2 0.00000 3 0.00000 4 0.62641 5 0.26288 6 0.26288 7 0.00000 8 0.00000 9 0.00000 10 1.67305 11 1.25088 12 0.00000 13 0.00000 14 0.62641 15 -0.26288 16 -0.26288