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ssyexing

木虫 (小有名气)

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虫号: 3530933
注册: 2014-11-08
性别: GG
专业: 理论和计算化学

[求助] gaussian中oniom计算时出现120错误是怎么回事已有1人参与

我的输入文件是
%chk=a.chk
%nprocshared=16
%mem=100MW
#p opt=(calcfc,tight,ts,maxcycle=500,noeigentest) oniom(b3lyp/6-31g:pm6:uff)

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0 1 0 2 0 2 0 2 0 2 0 2
C-C_R          0 2.56877900 -1.26200300 -0.27416500 H
C-C_R          0 1.35435500 -0.65489300 -0.11530200 H
C-C_R          0 2.87508100 0.86506800 0.18370700 H
N-N_R          0 3.52475300 -0.28753400 -0.08205300 H
H-H_          0 2.83147100 -2.28352900 -0.50135000 H
H-H_          0 0.35230300 -1.08415000 -0.17945100 H
H-H_          0 0.53486300 1.64760600 0.40885800 H
H-H_          0 3.38187200 1.79942100 0.37802100 H
N-N_R          0 1.56649700 0.67912900 0.17151500 H
C-C_3          0 4.96266900 -0.46935600 -0.15155900 H
H-H_          0 5.45434100 0.48114400 0.05914200 H
H-H_          0 5.28743700 -1.20615700 0.58715900 H
H-H_          0 5.25526700 -0.80539900 -1.14938500 H
C-C_2          0 -1.42317300 1.05471800 0.99460800 H
C-C_3          0 -1.36125300 1.55040700 -0.35488100 H
O-O_3          0 -0.38489300 2.23990700 0.54174800 H
H-H_          0 -2.15096200 1.46021800 1.68811200 H
H-H_          0 -0.86064100 0.18484300 1.29386800 H
H-H_          0 -0.86499000 0.89755800 -1.06960200 H
C-C_3          0 -2.43176500 2.42585500 -0.92096400 H
H-H_          0 -2.06127900 3.01880100 -1.76119900 H
H-H_          0 -3.22768500 1.76399400 -1.27541000 H
H-H_          0 -2.84092100 3.09727400 -0.16156100 H
Br-Br          0 -2.36911000 -1.44830900 0.01582600 H
C-C_R          0 -9.66546983 3.14360323 -1.19400824 L
C-C_R          0 -9.21410563 1.97168581 -1.73894915 L
C-C_R          0  -11.41771965 1.84093467 -1.30077624 L
N-N_R          0  -11.01678997 3.01930268 -0.85075102 L
H-H_          0 -9.07632806 4.04246277 -1.06477160 L
H-H_          0 -8.22561624 1.77777773 -2.13305979 L
H-H_          0  -10.35565350 0.19383821 -2.34133384 L
H-H_          0  -12.48183300 1.50714671 -1.36625183 L
N-N_R          0  -10.30412628 1.07506833 -1.78458279 L
Br-Br          0  -13.86394570 2.42892041 -1.72837784 L
C-C_3          0  -11.90968610 4.13406706 -0.50299118 L
H-H_          0  -12.23470225 4.62310372 -1.39747854 L
H-H_          0  -12.75978502 3.75814248 0.02702065 L
H-H_          0  -11.38450191 4.83238178 0.11461558 L
C-C_R          0 -3.03761204 10.06887899 3.21944289 L
C-C_R          0 -1.98571195 10.83035407 2.78615018 L
C-C_R          0 -1.40524431 8.65755225 2.86979069 L
N-N_R          0 -2.63803202 8.73329548 3.34551737 L
H-H_          0 -4.03706680 10.43497952 3.41641800 L
H-H_          0 -2.00000192 11.88817153 2.56064448 L
H-H_          0 -0.01574156 10.18537011 2.05817128 L
H-H_          0 -0.86159697 7.70802040 2.64423473 L
N-N_R          0 -0.88569768 9.96650218 2.59152525 L
Br-Br          0 0.55883437 8.04941737 0.98234491 L H-H_ 74
C-C_3          0 -3.54496877 7.58893244 3.51522001 L
H-H_          0 -3.96249592 7.32108216 2.56715498 L
H-H_          0 -3.00033327 6.75807176 3.91264006 L
H-H_          0 -4.33222812 7.85467204 4.18939001 L
C-C_R          0 13.16908895 -1.20879730 -1.14739820 L
C-C_R          0 14.20311654 -2.03741631 -0.80351135 L
C-C_R          0 12.38162862 -2.49169175 0.43778706 L
N-N_R          0 12.07111884 -1.44633949 -0.31230680 L
H-H_          0 13.18448035 -0.49014349 -1.95674263 L
H-H_          0 15.16535723 -2.11127360 -1.29205281 L
H-H_          0 14.21290061 -3.73538003 0.59060644 L
H-H_          0 11.66140223 -3.06223244 1.07323645 L
N-N_R          0 13.75771530 -2.85784322 0.25604883 L
Br-Br          0 10.17400253 -3.11445432 -0.84257824 L
C-C_3          0 10.70507406 -0.95682840 -0.54725477 L
H-H_          0 10.22311245 -1.57877029 -1.27237634 L
H-H_          0 10.15368727 -0.98455573 0.36931699 L
H-H_          0 10.74409098 0.04915151 -0.90972147 L
C-C_R          0 6.23444201 6.48161460 1.57637917 M
C-C_R          0 5.79263008 7.72517003 1.21243849 M
C-C_R          0 4.11206805 6.51886207 2.09874459 M
N-N_R          0 5.16252418 5.71521811 2.04857707 M
H-H_          0 7.26134993 6.14261415 1.52865701 M
H-H_          0 6.39469876 8.54674347 0.84834348 M
H-H_          0 3.82511829 8.64669228 1.53868229 M
H-H_          0 3.14675811 6.28221328 2.60885509 M
N-N_R          0 4.40851630 7.78291880 1.48638091 M
Br-Br          0 3.42725103 3.43413047 1.38296257 M H-H_ 8
C-C_3          0 5.28446201 4.44518795 2.77868292 M
H-H_          0 5.52659393 4.64379028 3.80182967 M
H-H_          0 4.35681477 3.91431288 2.72826212 M
H-H_          0 6.05873481 3.85301736 2.33739433 M
C-C_R          0 3.14875551 -6.80129562 0.25842059 M
C-C_R          0 3.60314851 -8.09207262 0.29718159 M
C-C_R          0 1.68237751 -7.89666862 1.45366859 M
N-N_R          0 2.00029751 -6.67725062 1.04898959 M
H-H_          0 3.59403951 -5.99706862 -0.31313841 M
H-H_          0 4.44735851 -8.49919762 -0.24281241 M
H-H_          0 2.64154051 -9.87427562 1.14912259 M
H-H_          0 0.71674951 -8.18063362 1.93840059 M
N-N_R          0 2.71127951 -8.83401662 1.10231459 M
Br-Br          0 -1.08923677 -6.70490876 2.00019882 M
C-C_3          0 1.08131872 -5.52998981 1.03592716 M
H-H_          0 0.42933282 -5.60486455 0.19081878 M
H-H_          0 0.50107812 -5.52753706 1.93493486 M
H-H_          0 1.64462898 -4.62248717 0.97251982 M

错误信息是 ONIOM: calculating first derivatives.
ONIOM: calculating second derivatives.
Compact only with two layers.
Error termination via Lnk1e in /public/software/Gaussian09/g09/l120.exe at Wed Apr 22 19:25:58 2015.
Job cpu time:  0 days  1 hours 49 minutes 36.0 seconds.
File lengths (MBytes):  RWF= 736 Int=    0 D2E=    0 Chk=    7 Scr=    1

还有我的连接原子是自己随意设定的，因为计算的是离子液体，高层是过渡态，中层是两个离子液体，低层是三个离子液体，连接原子是将低层的溴与中层的一个氢相连，中层的溴与高层的氢相连

a2.png

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