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# b3lyp/genecp pop=nboread Title Card Required 0 1 Au 1.60730000 4.73500000 1.91980000 C 1.49650000 3.53030000 0.37620000 N 1.09110000 2.23300000 0.34220000 C 1.07370000 1.75640000 -0.95470000 H 0.81320000 0.88690000 -1.23620000 C 1.49630000 2.76400000 -1.74080000 H 1.60080000 2.73930000 -2.68520000 N 1.74790000 3.84230000 -0.91080000 C 0.77550000 1.44090000 1.51480000 C -0.46880000 1.62120000 2.13650000 C -0.73120000 0.85780000 3.26900000 H -1.56000000 0.97270000 3.71980000 C 0.18280000 -0.06980000 3.76510000 C 1.38610000 -0.24430000 3.08270000 H 2.00030000 -0.89860000 3.39290000 C 1.71480000 0.51180000 1.96110000 C -1.49200000 2.57790000 1.59010000 H -2.35390000 2.42230000 2.02900000 H -1.58810000 2.43830000 0.62480000 H -1.20210000 3.49970000 1.75800000 C -0.11060000 -0.87240000 5.00620000 H 0.03940000 -0.31550000 5.79810000 H 0.48210000 -1.65320000 5.03890000 H -1.04380000 -1.17190000 4.98960000 C 3.03650000 0.32130000 1.26780000 H 2.88370000 0.00440000 0.35380000 H 3.56940000 -0.34020000 1.75580000 H 3.51830000 1.17480000 1.24290000 C 2.16250000 5.15150000 -1.37080000 C 3.52310000 5.40010000 -1.52620000 C 3.89610000 6.66070000 -1.99590000 H 4.81880000 6.85700000 -2.10510000 C 2.96120000 7.63190000 -2.30600000 C 1.60980000 7.33970000 -2.13600000 H 0.95880000 7.99830000 -2.34920000 C 1.19240000 6.08640000 -1.65390000 C 4.56780000 4.33140000 -1.21830000 H 4.35030000 3.89810000 -0.36730000 H 5.45280000 4.74870000 -1.15560000 H 4.57090000 3.66260000 -1.93490000 C 3.37970000 8.99430000 -2.81530000 H 3.43740000 9.62100000 -2.06260000 H 2.71760000 9.32000000 -3.46000000 H 4.25430000 8.92600000 -3.25180000 C -0.27840000 5.79850000 -1.46020000 H -0.51540000 4.97550000 -1.93490000 H -0.80600000 6.54440000 -1.81620000 H -0.46640000 5.69090000 -0.50390000 Cl 1.76180500 6.32321880 3.61761897 H C N Cl 0 6-311++g** **** Au 0 lanl2dz **** Au 0 lanl2dz $nbo bndidx $end ÕâÊÇÊäÈëÎļþ°ïæ¿´¿´°É£¬Ð»Ð» |

3Â¥2013-11-04 11:32:55
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5Â¥2013-11-04 14:35:03
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