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在接赝势原子优化后计算拉曼频率出现错误 刚运行就死 已有2人参与
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Entering Link 1 = E:\gs09\G09W\l1.exe PID= 10912. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: IA32W-G09RevD.01 24-Apr-2013 10-Apr-2015 ****************************************** %chk=E:\yb\shamingdan\3ag\3ag.chk ------------------------------------------------------------------- # b3lyp/gen guess=read geom=check extrabasis pseudo=read freq=raman ------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=7,10=1,11=2,14=-4,16=1,17=8,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3; 4/5=1/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --- 0 2 --- Wanted an integer as input. Found a string as input. 4ag pl ? Error termination via Lnk1e in E:\gs09\G09W\l101.exe at Fri Apr 10 12:12:28 2015. Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 19 Scr= 1 请详细解释下，谢谢了 辛苦各位前辈老师了 |
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%chk=E:\yb\fensaiqin\1ag\1ag pl.chk -------------------------------------------------------------------- #p b3lyp/Gen geom=check guess=read ExtraBasis Pseudo=Read freq=raman -------------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/12=2,40=1/2; 3/5=7,10=1,11=2,14=-4,16=1,17=8,25=1,30=1,71=2,74=-5,116=-2,140=1/1,2,3; 4/5=1/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Leave Link 1 at Tue Apr 14 10:35:28 2015, MaxMem= 0 cpu: 0.0 (Enter E:\gs09\G09W\l101.exe) ------ 1ag pl ------ Structure from the checkpoint file: "E:\yb\fensaiqin\1ag\1ag pl.chk" FileIO operation on non-existent file. FileIO: IOper= 2 IFilNo(1)=-20997 Len= 10 IPos= 0 Q= 2289692 dumping /fiocom/, unit = 1 NFiles = 14 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 622080 FType=2 FMxFil=10000 Number 0 501 502 598 989 991 Base 96256 23552 41472 44032 24576 37888 End 622080 24552 43525 44035 37076 41169 End1 622080 24576 44032 44544 37376 41472 Wr Pntr 96256 23552 41524 44032 24576 37888 Rd Pntr 96256 23552 41472 44032 24576 41169 Length 525824 1000 2053 3 12500 3281 Number 992 993 994 995 996 997 Base 37376 23040 20480 22528 21504 22016 End 37381 23140 20510 22538 21604 22072 End1 37888 23552 20992 23040 22016 22528 Wr Pntr 37376 23040 20480 22528 21504 22016 Rd Pntr 37381 23140 20510 22538 21604 22072 Length 5 100 30 10 100 56 Number 998 999 Base 20992 44544 End 21192 95796 End1 21504 96256 Wr Pntr 20992 44544 Rd Pntr 21192 45796 Length 200 51252 dumping /fiocom/, unit = 2 NFiles = 1 SizExt = 0 WInBlk = 512 defal = F LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512 defal = T LstWrd = 67072 FType=2 FMxFil=10000 Number 0 Base 20480 End 67072 End1 67072 Wr Pntr 20480 Rd Pntr 20480 Length 46592 Error termination in NtrErr: NtrErr Called from FileIO. 我按照您的指点还是不行，这上面的是错误 |
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