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应助: 0 (幼儿园)
金币: 1797.5
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虫号: 2178753
注册: 2012-12-10
性别: GG
专业: 理论和计算化学

[求助] NBO正常结束但是没有分析结果

# b3lyp/genecp pop=nboread

Title Card Required

0 1
Au                1.60730000 4.73500000 1.91980000
O                1.74080000 6.10730000 3.38680000
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
C                0.95000000 6.15470000 4.45350000
C                0.27290000 5.03080000 4.95540000
H                0.34940000 4.19040000 4.51930000
C                -0.51040000 5.16450000 6.09980000
C                -0.63540000 6.38010000 6.75950000
H                -1.15670000 6.45130000 7.54940000
C                0.01810000 7.48650000 6.23950000
C                0.81050000 7.39200000 5.10740000
H                1.25850000 8.16120000 4.77460000
O                -1.21480000 4.12730000 6.68050000
C                -1.18870000 2.86430000 6.04440000
H                -1.49190000 2.95880000 5.11730000
H                -1.78210000 2.24640000 6.52150000
H                -0.27500000 2.51250000 6.05560000
O                -0.16030000 8.65870000 6.95210000
C                0.60740000 9.78820000 6.55950000
H                1.56010000 9.55850000 6.58190000
H                0.43530000 10.52970000 7.17540000
H                0.35590000 10.05280000 5.65030000

H C N O 0
6-311++g**
****
Au 0
lanl2dz
****

Au 0
lanl2dz

$nbo bndidx $end

这个输入文件正常结束但是输出文件是这样的
NATURAL BOND ORBITAL ANALYSIS:

A bond orbital with an occupancy of  2.22663 electrons was found!
Please check you input data.
我的输入文件是由晶体衍射数据转化过来的结构应该没有问题。

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