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求助
输入文件如下所示,log文件一直报错,不知是哪里出了问题,在线请教~
%chk=/scratch/OTrPhCzBr.chk
#p td=(singlet,nstates=30) b3lyp/6-31g(d)
[No Title]
0 1
N 2.80370000 11.37510000 11.57270000
N 3.02890000 9.82950000 13.33130000
N 3.45190000 13.78390000 10.29140000
N 4.78390000 10.08620000 11.75770000
N 1.47690000 10.84470000 15.53070000
C 2.68300000 11.52710000 15.75680000
C 2.37380000 10.76530000 12.66670000
C 3.34360000 10.84970000 16.79600000
C 2.10140000 14.01530000 10.10640000
C 1.64180000 14.92070000 11.09760000
C 4.55810000 11.59470000 9.91910000
C 3.01160000 16.03050000 13.03210000
H 2.29220000 16.52180000 13.41150000
C 0.31230000 15.33460000 11.09990000
H -0.01180000 15.93940000 11.75800000
C 2.81300000 15.22310000 11.93120000
C 0.54160000 11.06590000 14.42990000
C 3.88050000 14.49160000 11.40590000
C 5.13880000 14.56430000 11.93810000
H 5.85600000 14.06930000 11.56090000
C 4.25490000 12.89540000 9.50110000
C 4.26640000 9.51860000 12.86080000
C 5.08400000 8.56090000 13.62130000
C 4.01890000 10.99670000 11.15930000
C 0.98740000 11.11660000 13.12800000
C 4.61800000 11.33620000 17.16830000
H 5.12260000 10.88130000 17.83290000
C 1.39050000 9.75850000 16.39860000
C 5.34170000 15.37680000 13.04120000
H 6.20420000 15.43730000 13.43430000
C 0.07970000 11.47140000 12.12310000
H 0.38250000 11.54720000 11.22710000
C 1.25710000 13.48320000 9.16310000
H 1.55930000 12.83820000 8.53410000
C 2.54770000 9.75680000 17.18880000
C 6.34050000 8.17230000 13.12570000
H 6.66620000 8.51370000 12.30070000
C 3.15700000 12.66060000 15.16760000
H 2.66920000 13.11870000 14.49220000
C 4.66010000 8.05240000 14.82040000
H 3.80460000 8.30360000 15.14780000
C 0.39450000 8.81760000 16.56300000
H -0.40150000 8.84750000 16.04510000
C 4.39560000 13.10990000 15.60840000
H 4.75350000 13.90250000 15.22580000
C 4.28110000 16.10480000 13.57110000
C -1.66120000 11.61490000 13.72640000
H -2.57470000 11.76830000 13.93610000
C 2.73420000 8.73490000 18.12980000
H 3.50320000 8.71890000 18.68680000
C -0.78950000 11.30410000 14.72900000
H -1.09450000 11.25280000 15.62770000
C 5.40810000 10.85310000 9.10600000
H 5.64610000 9.97060000 9.36590000
C -1.24910000 11.71120000 12.41540000
H -1.86430000 11.93670000 11.72650000
C 6.67550000 6.83790000 15.07160000
H 7.24730000 6.27770000 15.58280000
C 5.12840000 12.45950000 16.57670000
C 1.78140000 7.76530000 18.22350000
C 5.91460000 11.36490000 7.92980000
H 6.47120000 10.82450000 7.38180000
C 0.59980000 7.82100000 17.52000000
H -0.07960000 7.17830000 17.68480000
C -0.07460000 13.93590000 9.17000000
H -0.68340000 13.61960000 8.51210000
C 7.08720000 7.28210000 13.86570000
H 7.91570000 6.97360000 13.51780000
C 4.78900000 13.43250000 8.30660000
H 4.57390000 14.31800000 8.04080000
C 5.43490000 7.18420000 15.57180000
H 5.12440000 6.83840000 16.40040000
C -0.50750000 14.84640000 10.13150000
C 5.61950000 12.66220000 7.53700000
H 5.99210000 13.01490000 6.73830000
C 6.80940000 9.07100000 5.31930000
H 0.93800000 6.06750000 15.45740000
N 4.60560000 5.51690000 11.26660000
N 4.38030000 7.06250000 9.50800000
N 3.95740000 3.10810000 12.54790000
N 2.62530000 6.80580000 11.08160000
N 5.93230000 6.04730000 7.30860000
C 4.72620000 5.36490000 7.08250000
C 5.03540000 6.12670000 10.17260000
C 4.06560000 6.04230000 6.04330000
C 5.30780000 2.87670000 12.73290000
C 5.76740000 1.97130000 11.74170000
C 2.85110000 5.29730000 12.92020000
C 4.39760000 0.86150000 9.80720000
H 5.11700000 0.37020000 9.42780000
C 7.09690000 1.55740000 11.73940000
H 7.42110000 0.95260000 11.08130000
C 4.59620000 1.66890000 10.90800000
C 6.86760000 5.82610000 8.40940000
C 3.52870000 2.40040000 11.43330000
C 2.27050000 2.32770000 10.90120000
H 1.55330000 2.82270000 11.27830000
C 3.15440000 3.99660000 13.33810000
C 3.14280000 7.37340000 9.97850000
C 2.32520000 8.33110000 9.21790000
C 3.39040000 5.89530000 11.68000000
C 6.42180000 5.77540000 9.71130000
C 2.79120000 5.55580000 5.67100000
H 2.28660000 6.01070000 5.00640000
C 6.01870000 7.13350000 6.44070000
C 2.06760000 1.51520000 9.79800000
H 1.20510000 1.45470000 9.40490000
C 7.32960000 5.42060000 10.71620000
H 7.02680000 5.34480000 11.61220000
C 6.15210000 3.40880000 13.67620000
H 5.84990000 4.05380000 14.30520000
C 4.86160000 7.13520000 5.65040000
C 1.06870000 8.71970000 9.71350000
H 0.74300000 8.37830000 10.53850000
C 4.25220000 4.23140000 7.67170000
H 4.74000000 3.77330000 8.34710000
C 2.74910000 8.83960000 8.01890000
H 3.60470000 8.58840000 7.69140000
C 7.01470000 8.07440000 6.27620000
H 7.81080000 8.04450000 6.79420000
C 3.01360000 3.78210000 7.23090000
H 2.65570000 2.98950000 7.61350000
C 3.12810000 0.78720000 9.26820000
C 9.07040000 5.27710000 9.11290000
H 9.98400000 5.12370000 8.90310000
C 4.67500000 8.15710000 4.70950000
H 3.90610000 8.17310000 4.15250000
C 8.19870000 5.58790000 8.11020000
H 8.50370000 5.63920000 7.21150000
C 2.00120000 6.03890000 13.73330000
H 1.76320000 6.92140000 13.47340000
C 8.65840000 5.18080000 10.42380000
H 9.27360000 4.95530000 11.11270000
C 0.73380000 10.05410000 7.76760000
H 0.16190000 10.61430000 7.25650000
C 2.28080000 4.43250000 6.26250000
C 5.62790000 9.12670000 4.61580000
C 1.49470000 5.52710000 14.90950000
H 0.93800000 6.06750000 15.45740000
C 6.80940000 9.07100000 5.31930000
H 7.48880000 9.71370000 5.15450000
C 7.48380000 2.95610000 13.66930000
H 8.09270000 3.27240000 14.32720000
C 0.32210000 9.60990000 8.97360000
H -0.50650000 9.91840000 9.32150000
C 2.62030000 3.45950000 14.53260000
H 2.83530000 2.57400000 14.79850000
C 1.97430000 9.70780000 7.26750000
H 2.28480000 10.05360000 6.43890000
C 7.91680000 2.04560000 12.70780000
C 1.78980000 4.22980000 15.30230000
H 1.41720000 3.87710000 16.10100000
C 0.59980000 7.82100000 17.52000000
H 6.47120000 10.82450000 7.38180000
Br 4.58804494 17.23429645 15.08044508
Br -2.32492307 15.43236712 10.09007611
Br 2.09736252 6.27361373 19.37377812
Br 6.84522697 13.12020485 17.09058155
Br 5.31204359 10.61834802 3.46544314
Br 0.56392440 3.77177643 5.74880503
Br 2.82113535 -0.34238658 7.75892638
Br 9.73422307 1.45963288 12.74922389
log文件如下所示:
Leave Link 101 at Sat Feb 12 06:36:26 2022, MaxMem= 32212254720 cpu: 8.2 elap: 0.4
(Enter /opt/g16/l202.exe)
Small interatomic distances encountered:
139 77 0.00D+00
Atoms too close.
Error termination via Lnk1e in /opt/g16/l202.exe at Sat Feb 12 06:36:27 2022.
Job cpu time: 0 days 0 hours 0 minutes 13.7 seconds.
Elapsed time: 0 days 0 hours 0 minutes 0.7 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
这里有说道139号原子距离太近,应该如何去做修改呢?
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