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ÊäÈëÎļþ %chk=G:\gaussian\exercise\ben opt.chk #p opt hf/3-21g geom=connectivity ben opt 0 1 C -0.83333332 1.14583335 0.00000000 C 0.56182668 1.14583335 0.00000000 C 1.25936468 2.35358435 0.00000000 C 0.56171068 3.56209335 -0.00119900 C -0.83311432 3.56201535 -0.00167800 C -1.53071532 2.35380935 -0.00068200 H -1.38309232 0.19351635 0.00045000 H 1.11133468 0.19332035 0.00131500 H 2.35904468 2.35366435 0.00063400 H 1.11191068 4.51423635 -0.00125800 H -1.38323632 4.51429635 -0.00263100 H -2.63031932 2.35399235 -0.00086200 1 2 1.5 6 1.5 7 1.0 2 3 1.5 8 1.0 3 4 1.5 9 1.0 4 5 1.5 10 1.0 5 6 1.5 11 1.0 6 12 1.0 7 8 9 10 11 12 ËãÍêºó£¬ÔÚgauss viewÀresult ÀïÃæoptimizationÊÇ»ÒÉ«µÄ£¬Ôõô»ØÊ°¡£¡Çë¸ßÊִͽ̡£Íò·Ö¸Ðл£¡ |
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