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undergoer

铁虫 (正式写手)

应助: 1 (幼儿园)
金币: 507.9
散金: 1580
红花: 10
帖子: 473
在线: 142.2小时
虫号: 1200367
注册: 2011-02-09
专业: 有机高分子功能材料

[求助] Gaussian计算有错无法进行

一个简单的分子算了几次，每次都一样，每次显示的根本没有进行，是为什么，有可能哪个方面出错了？指点一下，现在找不到出路啊！

Execution terminated
Exit_status=0
resources_used.cput=00:00:00
resources_used.mem=0kb
resources_used.vmem=0kb
resources_used.walltime=00:00:00

下面是作业
%nprocshared=4
%mem=350MW
%chk=PbPc-single.chk
# opt b3lyp/cep-121g(d,p) pop=regular

0  1
C          -5.3235       -1.6973       -0.2495
C          -5.5927       -0.4481       -0.6456
C          -4.4853       0.2823       -0.4405
N          -3.5862       -0.4818       0.1383
C          -4.0603       -1.7033       0.2018
C          -0.3111       -3.4514       1.6530
C          -1.5805       -3.8106       1.4162
C          -2.2337       -2.7251       0.9695
N          -1.3563       -1.7985       0.9615
C          -0.1923       -2.1478       1.3505
N          -3.4557       -2.7316       0.6313
C          1.8631       1.6511       0.7377
C          2.1471       0.4069       1.1393
C          0.9941       -0.2788       1.1444
N          0.0236       0.5379       0.8113
C          0.5439       1.7011       0.4927
N          0.8981       -1.5071       1.4449
C          -3.2121       3.4908       -0.8663
C          -1.9416       3.8493       -0.6314
C          -1.2822       2.7593       -0.2052
N          -2.1596       1.8354       -0.2050
C          -3.3254       2.1826       -0.5831
N          -4.3980       1.5199       -0.7047
N          -0.0522       2.7494       0.0990
C          2.8247       2.5760       0.6210
C          4.0850       2.2180       0.9216
C          4.3703       0.9652       1.3205
C          3.4014       0.0399       1.4309
C          0.5850       -4.3390       2.1045
C          0.1747       -5.6013       2.3165
C          -1.0994       -5.9613       2.0787
C          -1.9941       -5.0677       1.6232
C          -4.1111       4.3800       -1.3081
C          -3.7037       5.6451       -1.5087
C          -2.4291       6.0048       -1.2730
C          -1.5305       5.1084       -0.8308
C          -6.2342       -2.6728       -0.3594
C          -7.4367       -2.3566       -0.8702
C          -7.7099       -1.0996       -1.2646
C          -6.7869       -0.1278       -1.1601
Pb          -1.5359       -0.2078       -0.4839
H          2.5951       3.5993       0.2839
H          4.8964       2.9602       0.8331
H          5.4125       0.6914       1.5564
H          3.6357       -0.9873       1.7525
H          1.6298       -4.0479       2.2977
H          0.8932       -6.3512       2.6885
H          -1.4147       -7.0032       2.2579
H          -3.0363       -5.3656       1.4268
H          -5.1551       4.0873       -1.5030
H          -4.4246       6.3969       -1.8721
H          -2.1161       7.0485       -1.4451
H          -0.4869       5.4050       -0.6395
H          -6.0084       -3.7029       -0.0412
H          -8.2073       -3.1396       -0.9705
H          -8.7019       -0.8635       -1.6856
H          -7.0084       0.8985       -1.4936

[ Last edited by undergoer on 2012-2-6 at 18:21 ]

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