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【求助】求教：为什么无法运行啊？（我是新虫）
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我是新虫，最近做氧化镝的模拟，从晶体数据库查得的晶体数据用 Diamond建立，导出为 .mol 文件，再用Chem3D9.0打开建立了Gaussian文件，可是无法在Gaussian下运行，提示如下： Sever Error Message #2070 The processing of the last link ended abnormally. All processing has been aborted. 运行出的部分如下： Entering Link 1 = g:\tools\Gaussian 03\l1.exe PID= 2080. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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 DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA 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 subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- 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 03, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.01 3-Mar-2003 26-Oct-2008 ********************************************* Default route: MaxDisk=15GB --------- # SP Test --------- 1/38=1/1; 2/17=6,18=5,40=1/2; 3/11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 99/5=1,9=1/99; ---------- [No Title] ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Dy 0 0. 0. 0. Dy 0 5.21 0. 0. Dy 0 0. 5.21 0. Dy 0 5.21 5.21 0. Dy 0 0. 0. 5.21 Dy 0 5.21 0. 5.21 Dy 0 0. 5.21 5.21 Dy 0 5.21 5.21 5.21 Dy 0 0. 2.605 2.605 Dy 0 5.21 2.605 2.605 Dy 0 2.605 0. 2.605 Dy 0 2.605 5.21 2.605 Dy 0 2.605 2.605 0. Dy 0 2.605 2.605 5.21 O 0 1.3025 1.3025 1.3025 O 0 1.3025 3.9075 3.9075 O 0 3.9075 1.3025 3.9075 O 0 3.9075 3.9075 1.3025 O 0 3.9075 1.3025 1.3025 O 0 3.9075 3.9075 3.9075 O 0 1.3025 1.3025 3.9075 O 0 1.3025 3.9075 1.3025 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 66 0 0.000000 0.000000 0.000000 2 66 0 5.210000 0.000000 0.000000 3 66 0 0.000000 5.210000 0.000000 4 66 0 5.210000 5.210000 0.000000 5 66 0 0.000000 0.000000 5.210000 6 66 0 5.210000 0.000000 5.210000 7 66 0 0.000000 5.210000 5.210000 8 66 0 5.210000 5.210000 5.210000 9 66 0 0.000000 2.604999 2.604999 10 66 0 5.210000 2.604999 2.604999 11 66 0 2.604999 0.000000 2.604999 12 66 0 2.604999 5.210000 2.604999 13 66 0 2.604999 2.604999 0.000000 14 66 0 2.604999 2.604999 5.210000 15 8 0 1.302499 1.302499 1.302499 16 8 0 1.302499 3.907500 3.907500 17 8 0 3.907500 1.302499 3.907500 18 8 0 3.907500 3.907500 1.302499 19 8 0 3.907500 1.302499 1.302499 20 8 0 3.907500 3.907500 3.907500 21 8 0 1.302499 1.302499 3.907500 22 8 0 1.302499 3.907500 1.302499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Dy 0.000000 2 Dy 5.210000 0.000000 3 Dy 5.210000 7.368053 0.000000 4 Dy 7.368053 5.210000 5.210000 0.000000 5 Dy 5.210000 7.368053 7.368053 9.023985 0.000000 6 Dy 7.368053 5.210000 9.023985 7.368053 5.210000 7 Dy 7.368053 9.023985 5.210000 7.368053 5.210000 8 Dy 9.023985 7.368053 7.368053 5.210000 7.368053 9 Dy 3.684025 6.380920 3.684026 6.380921 3.684026 10 Dy 6.380920 3.684025 6.380921 3.684026 6.380921 11 Dy 3.684025 3.684026 6.380920 6.380921 3.684026 12 Dy 6.380920 6.380921 3.684025 3.684026 6.380921 13 Dy 3.684025 3.684026 3.684026 3.684028 6.380920 14 Dy 6.380920 6.380921 6.380921 6.380922 3.684025 15 O 2.255994 4.319904 4.319904 5.677467 4.319904 16 O 5.677466 6.767989 4.319903 5.677467 4.319903 17 O 5.677466 4.319903 6.767989 5.677467 4.319903 18 O 5.677466 4.319903 4.319903 2.255996 6.767989 19 O 4.319903 2.255995 5.677466 4.319904 5.677466 20 O 6.767989 5.677466 5.677466 4.319904 5.677466 21 O 4.319903 5.677466 5.677466 6.767990 2.255995 22 O 4.319903 5.677466 2.255995 4.319904 5.677466 6 7 8 9 10 6 Dy 0.000000 7 Dy 7.368053 0.000000 8 Dy 5.210000 5.210000 0.000000 9 Dy 6.380921 3.684028 6.380922 0.000000 10 Dy 3.684026 6.380922 3.684028 5.210000 0.000000 11 Dy 3.684028 6.380921 6.380922 3.684025 3.684026 12 Dy 6.380922 3.684026 3.684028 3.684026 3.684028 13 Dy 6.380921 6.380921 6.380922 3.684025 3.684026 14 Dy 3.684026 3.684026 3.684028 3.684026 3.684028 15 O 5.677467 5.677467 6.767990 2.255996 4.319905 16 O 5.677467 2.255996 4.319905 2.255997 4.319905 17 O 2.255996 5.677467 4.319905 4.319904 2.255997 18 O 5.677467 5.677467 4.319905 4.319904 2.255997 19 O 4.319904 6.767990 5.677467 4.319904 2.255996 20 O 4.319904 4.319904 2.255996 4.319904 2.255997 21 O 4.319904 4.319904 5.677467 2.255996 4.319905 22 O 6.767990 4.319904 5.677467 2.255996 4.319905 11 12 13 14 15 11 Dy 0.000000 12 Dy 5.210000 0.000000 13 Dy 3.684025 3.684026 0.000000 14 Dy 3.684026 3.684028 5.210000 0.000000 15 O 2.255996 4.319905 2.255996 4.319905 0.000000 16 O 4.319904 2.255997 4.319904 2.255997 3.684028 17 O 2.255997 4.319905 4.319904 2.255997 3.684028 18 O 4.319904 2.255997 2.255997 4.319905 3.684028 19 O 2.255996 4.319905 2.255996 4.319905 2.605001 20 O 4.319904 2.255997 4.319904 2.255997 4.511994 21 O 2.255996 4.319905 4.319904 2.255996 2.605001 22 O 4.319904 2.255996 2.255996 4.319905 2.605001 16 17 18 19 20 16 O 0.000000 17 O 3.684028 0.000000 18 O 3.684028 3.684028 0.000000 19 O 4.511994 2.605001 2.605001 0.000000 20 O 2.605001 2.605001 2.605001 3.684028 0.000000 21 O 2.605001 2.605001 4.511994 3.684028 3.684028 22 O 2.605001 4.511994 2.605001 3.684028 3.684028 21 22 21 O 0.000000 22 O 3.684028 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry Dy14O8 Framework group C1[X(Dy14O8)] Deg. of freedom 60 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 66 0 2.833185 -2.354805 -2.605000 2 66 0 2.354805 2.833186 -2.605000 3 66 0 -2.354806 -2.833185 -2.605000 4 66 0 -2.833186 2.354806 -2.605000 5 66 0 2.833185 -2.354805 2.605000 6 66 0 2.354805 2.833186 2.605000 7 66 0 -2.354806 -2.833185 2.605000 8 66 0 -2.833186 2.354806 2.605000 9 66 0 0.239191 -2.593995 0.000000 10 66 0 -0.239189 2.593996 0.000000 11 66 0 2.593995 0.239189 0.000000 12 66 0 -2.593996 -0.239191 0.000000 13 66 0 0.000000 0.000000 -2.605000 14 66 0 0.000000 0.000000 2.605000 15 8 0 1.416594 -1.177403 -1.302501 16 8 0 -1.177403 -1.416594 1.302500 17 8 0 1.177403 1.416593 1.302500 18 8 0 -1.416593 1.177403 -1.302501 19 8 0 1.177403 1.416593 -1.302501 20 8 0 -1.416593 1.177403 1.302500 21 8 0 1.416594 -1.177403 1.302500 22 8 0 -1.177403 -1.416594 -1.302501 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0222804 0.0222804 0.0222804 Standard basis: STO-3G (5D, 7F) IA out of range in STO. Error termination via Lnk1e in g:\tools\Gaussian 03\l301.exe at Sun Oct 26 15:52:39 2008. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 1 Scr= 1 有哪位高手能够帮忙解决啊？不胜感激～～！ [ Last edited by Tom_LXD on 2008-11-6 at 20:50 ] |
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