&& 查看话题
【求助】求教：为什么无法运行啊？（我是新虫）
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) 92,98,2003, 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
2/17=6,18=5,40=1/2;
3/11=9,16=1,25=1,30=1/1,2,3;
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;
----------
----------
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
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～～！
建立Gaussian文件后,用gview打开,如果不能打开,就是结构有问题 哦，是这样啊，那我再试试，谢了…… 瞎说！
STO基组只能用于1-54号元素！
你的原子都有66号了，怎么还可以用STO呢？ 这不是扯蛋呢吗？
Standard basis: STO-3G (5D, 7F)
IA out of range in STO.
这里不是写的很清楚吗？ 基组范围错误嘛？&&不要说你不明白这句话的意思。
推荐你在Linux下处理吧，否则在Win下的报错很迷茫的！ 一般都是2070错误！ 的确是基组的问题，你把Dy用Lanl2dz，氧用别的基组就可以了 谢谢各位，已经改了基组，运行正常，谢谢 好像高斯做晶体计算不是很好啊【求助】曲线拉伸成面，求教我的源码那些错误？_百度知道
【求助】曲线拉伸成面，求教我的源码那些错误？
我的代码如下： 其中我已经成功创建了曲线。 int object_count = 1; UF_MODL_SWEEP_TRIM_object_p_t trim_data = NULL; char taper_angle = '0'; char *limits[2] ; char *offsets[2]; char lm_1 = '0'; limits[0] = [$lm_1] char lm_2 = '3'; limits[1] = [$lm_2] char of_1 = '0'; offsets[0] = [$of_1] char of_2 = '0'; offsets[1] = [$of_2] double region_point[3] = {0.0,0.0,0.0}; logical region_specified = logical solid_creation = double direction[3] = {0.0,0.0,1.0}; UF_FEATURE_SIGN sign = UF_NULLSIGN; tag_t *ex_ int number_of_ reEdge =UF_MODL_create_extrusion(&ugcrv_id,object_count,trim_data,
&taper_angle,limits,offsets,region_point,region_specified,s
olid_creation,direction,sign,[$ex_features,&number_of_features)]
int object_count = 1; UF_MODL_SWEEP_TRIM_object_p_t trim_data = NULL; char *taper_angle = “0”; char *limits[2] ; char *offsets[2]; limits[0] = “0”； limits[1] = “3” ； offsets[0] = “0”； offsets[1] = “0”； double region_point[3] = {0.0,0.0,0.0}; logical region_specified = logical solid_creation = double direction[3] = {0.0,0.0,1.0}; UF_FEATURE_SIGN sign = UF_NULLSIGN; tag_t *ex_ int number_of_
reEdge =UF_MODL_create_extrusion(&ugcrv_id,object_count,trim_data,
taper_angle,limits,offsets,region_point,region_specified,s
olid_creation,direction,sign,ex_features,&number_of_features)；
其他类似问题
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其他2条回答
你用UF_get_fail_message（）测试一下，看看哪里设置错了，你用下面的参数试试： char *taper_angle =“0”；
非常的感谢！！！成功了！看来我的Ｃ＋＋太差了，需要恶补了。
等待您来回答
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出门在外也不愁[求助]请问求教，封口机海关编码是什么？？_百度知道
[求助]请问求教，封口机海关编码是什么？？
如题，封口机海关编码，我在中国海关查了，但是不知道哪个是。。。。所以请问一下立刻网的版友，是不是上立刻网就可以帮助我们解决？立刻查：
提问者采纳
国际物流查询：
查看原帖&&
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出门在外也不愁&& 查看话题
求助 PVC胶条生产中出现表面不光滑情况，求教专家帮忙！是不是配方有问题啊？急死了
配方：树脂4.5公斤，石蜡油10公斤，DOP油2公斤，硬脂酸0.1公斤，钙粉60公斤，钛白粉0.4公斤，加料的时候一锅搅，但是出料时出现表面不光滑情况，是润滑剂家的过多还是太少？
润滑剂加少了，可以考虑多加一些外润滑剂聚乙烯蜡或氧化聚乙烯蜡等。 : Originally posted by Pureland at
润滑剂加少了，可以考虑多加一些外润滑剂聚乙烯蜡或氧化聚乙烯蜡等。 非常感谢啊！但是我也想控制下成本，有哪些东西可以是当天减少吗？ : Originally posted by Pureland at
润滑剂加少了，可以考虑多加一些外润滑剂聚乙烯蜡或氧化聚乙烯蜡等。 石蜡油主要是内润滑的吗？用量能适当减少吗？然后dop的量可以减少吗？
求助 硬脂酸也是外润滑剂，可以多加一些。 : Originally posted by Pureland at
硬脂酸也是外润滑剂，可以多加一些。 谢谢 兴许是温度和压力控制的不到位吧。。。 轻钙重钙
要是轻钙&&量就太多了
适当的少一点 填充比较多&&应该是滑剂偏少吧 钙粉确实比例较大，要加强润滑，目前在PVC润滑中氧化聚乙烯蜡是最好的，促进塑化，改善后期润滑都是它的优势，国外的A-C316A是一支好的产品，国内唯一一家能生产高密度聚乙烯蜡的是上海可博司，她们的160系列及180系列很不错，楼主有兴趣可看看及咨询：/ 也许一锅搅会造成这种现象，不妨试试分批次加入。