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lm214019银虫 (小有名气)
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[求助]
过渡态
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| 计算过渡态时，一直出现9999错误（超过5个），应该加个什么关键词可以避免？ |
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3楼2012-05-16 14:47:44
2楼2012-05-16 14:35:01
lm214019
银虫 (小有名气)
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- 专业: 理论和计算化学
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我的输入文件是这样的： %chk=5Tcuzsm-5.chk %mem=6MW %nproc=1 #N opt=(ts,z-matrix,noeigentest,nrscale) freq b3lyp/3-21g optcyc=300 Title Card Required 2 1 Si 0.00000000 0.00000000 0.00000000 Si 0.00000000 0.00000000 6.41770817 Al 1.29801685 0.00000000 3.21107229 O 0.33237084 0.00010657 4.73012718 O 0.34620934 -0.04882568 1.68408882 O 2.76575769 -1.21674610 3.16045999 Si 2.92082130 -2.93769984 3.07576355 Si 2.33863405 3.04541412 3.53816768 O 2.62399645 1.35919585 3.27713846 H 0.75407383 -1.08709958 -0.66331527 H 0.42704873 1.30726459 -0.54689002 H -1.45070396 -0.19388262 -0.21969879 H 1.00301304 0.85066069 7.09648737 H 0.09712464 -1.38610032 6.92730870 H -1.35773233 0.53666734 6.66050660 H 4.34792661 -3.31939068 2.98586063 H 2.41839893 -3.48644048 1.79636703 H 2.54807112 -3.59559693 4.34801696 H 3.30496835 3.73939673 2.65783471 H 2.57380310 3.28988594 4.97876793 H 0.92877746 3.22178395 3.12392369 Al 4.09876604 0.15116763 3.15956939 Cl 6.01828139 0.19570053 4.68140303 Cl 4.46132208 0.12056725 1.01014697 Mg -1.43180142 -0.02717497 3.22700087 Si 8.26631441 -0.28422264 4.12834776 C 6.81483360 -0.25970718 2.59567709 H 6.13745546 -1.00011244 2.96697067 H 6.35381359 0.70439162 2.64928705 H 7.06218171 -0.48070527 1.57838717 Cl 9.47291120 1.07354540 3.07450236 Cl 8.49773348 -0.03973570 6.20118913 Cl 9.01568130 -2.18821704 3.65584951 |
4楼2012-05-16 15:00:09
lm214019
银虫 (小有名气)
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出错部分： Sum of Mulliken charges= 2.00000 Electronic spatial extent (au): Charge= 2.0000 electrons Dipole moment (field-independent basis, Debye): X= 8.7970 Y= 5.8364 Z= -1.2550 Tot= 10.6314 Quadrupole moment (field-independent basis, Debye-Ang): XX= -101.3779 YY= -152.1076 ZZ= -129.0925 XY= -2.8804 XZ= -40.2458 YZ= 1.6128 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 26.1481 YY= -24.5816 ZZ= -1.5665 XY= -2.8804 XZ= -40.2458 YZ= 1.6128 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 11.3080 YYY= 60.5999 ZZZ= -58.2902 XYY= 72.0253 XXY= 39.9780 XXZ= 110.9472 XZZ= 74.3849 YZZ= 21.3764 YYZ= -39.7445 XYZ= -15.4819 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9084.0365 YYYY= -2720.6517 ZZZZ= -2253.0993 XXXY= -192.6681 XXXZ= -447.6416 YYYX= 80.3685 YYYZ= 0.6904 ZZZX= -245.0311 ZZZY= -26.2051 XXYY= -1943.6951 XXZZ= -1936.7095 YYZZ= -889.3074 XXYZ= -51.2733 YYXZ= -120.6486 ZZXY= 14.7472 N-N= 3.193312440948D+03 E-N=-1.564641506277D+04 KE= 3.902425821285D+03 THERE IS NO SUBJECT, HOWEVER COMPLEX, WHICH, IF STUDIED WITH PATIENCE AND INTELLIGIENCE WILL NOT BECOME MORE COMPLEX QUOTED BY D. GORDON ROHMAN Error termination request processed by link 9999. Error termination via Lnk1e in /home/g03/l9999.exe at Tue May 15 07:16:07 2012. Job cpu time: 0 days 10 hours 40 minutes 22.0 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 21 Scr= 1 |
5楼2012-05-16 15:05:01
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