| 查看: 2652 | 回复: 9 | ||
| 当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖 | ||
hbl1877102金虫 (小有名气)
|
[求助]
求高手帮忙看看高斯的input文件，为啥老是报错 已有1人参与
|
|
|
我用DFT/赝势基组计算我的含有Pd的中间体，这个中间体的单晶是有所报道的，我只是去掉了两个非键联的阴离子，然后加入两个电荷，可是始终报错，无法计算，麻烦大神帮我看看我的输入文件，谢谢！ %chk=C:\software\Gauusian\Cal\Pd(OAc)2+bpy.chk %mem=1000MW %nproc=16 #P opt freq b3lyp/genecp geom=connectivity Pd(OAc)2+bpy 2 1 C -1.63598119 2.61591137 0.01017138 C 0.49344538 3.48987348 -0.56737372 C -0.06245261 4.77970482 -0.66545931 C -1.43543662 4.96882174 -0.41307388 C -2.23660933 3.86965308 -0.06730935 C -2.41443827 1.28695890 0.38606460 C -2.15143481 -1.04938651 0.61220228 C -3.51265802 -1.19488851 0.91591855 C -4.33506791 -0.05373742 0.96970137 C -3.77769475 1.21234159 0.70604122 H 1.53614786 3.32868657 -0.74709944 H 0.55656797 5.61109046 -0.92612701 H -1.86533088 5.94333508 -0.48710932 H -3.28127716 3.99013059 0.13259933 H -1.50938698 -1.90376640 0.57421359 H -3.91923748 -2.16556467 1.11039321 H -5.37766608 -0.15441440 1.20959963 H -4.38706813 2.09004219 0.74178244 C -0.83349019 -0.39159911 3.21914515 C 0.30975852 1.11901026 1.80888937 C -0.25518587 2.21180963 2.49116307 C -1.12457274 1.98493851 3.56937817 C -1.42590103 0.65663683 3.93530985 C -1.04211247 -1.92905618 3.52973840 C -0.39440351 -4.11234503 2.89245762 C -1.24243586 -4.65554558 3.87677125 C -1.99139871 -3.79422764 4.69855149 C -1.87885356 -2.40522082 4.53157505 H 0.98217081 1.28311923 0.98868687 H -0.02250460 3.21508639 2.19195700 H -1.55151550 2.80964403 4.10701870 H -2.08491999 0.45879487 4.75006708 H 0.19559296 -4.74902598 2.26857102 H -1.31921398 -5.71524945 3.99787993 H -2.64110185 -4.19466218 5.44472829 H -2.42119823 -1.72784323 5.15870144 N -1.67002705 0.17372512 0.37478449 N -0.30858227 2.47630983 -0.24926940 N -0.34302187 -2.78437478 2.74843525 N -0.00477664 -0.12448225 2.19949863 Pd 0.17465483 0.59973415 -0.06426187 Pd 0.67886454 -1.77949611 1.41708721 C 0.53377528 -1.76670164 -1.51903694 C 2.65681470 -0.39443198 0.84909387 O 0.73481020 -0.47099045 -1.55619652 O 1.58099601 0.25299243 1.19768758 O 0.32529067 -2.44831363 -0.39249521 O 2.60294297 -1.56709254 1.31946404 C 3.79259356 0.15632526 -0.03843093 H 4.53575576 0.62563067 0.58184843 H 4.23980827 -0.64823192 -0.58588217 H 3.39471660 0.87217644 -0.72040570 C 0.52799019 -2.54156443 -2.85570320 H -0.13601466 -3.37518455 -2.77789500 H 0.19427034 -1.89392914 -3.64677786 H 1.51650624 -2.88601137 -3.07038255 Pd 0 LanL2DZ **** C H O N 0 6-31G* **** Pd 0 LanL2DZ |
回复此楼» 猜你喜欢
全奖博士 英国利物浦大学 × 台湾清华大学 联合培养
已经有0人回复
-
寻博导
已经有13人回复
-
物理化学论文润色/翻译怎么收费?
已经有299人回复
-
基金正文30页指的是报告正文还是整个申请书
已经有9人回复
-
哈尔滨工业大学（深圳）绿色化学团队招收2026年秋季入学博士生
已经有11人回复
-
澳大利亚昆士兰科技大学PhD博士奖学金
已经有0人回复
-
【211博士招生】环境化学、地学、毒理方向，擅长污染物迁移转化降解、计算模拟者优先
已经有15人回复
-
求助如何利用vasp计算磁光克尔效应
已经有1人回复
» 本主题相关价值贴推荐，对您同样有帮助:
- Gaussion 加水进行优化计算出错，求高手帮忙看看啊，感激不尽
已经有2人回复
- gaussian运算出错，贴出log和输入文件求高手给指点一下
已经有9人回复
Woodeninsect
银虫 (正式写手)
- 应助: 23 (小学生)
- 金币: 868.8
- 红花: 9
- 帖子: 983
- 在线: 583.3小时
- 虫号: 1142878
- 注册: 2010-11-10
- 专业: 无机非金属类光电信息与功
5楼2016-04-12 21:50:06
2楼2016-04-12 10:36:36
hbl1877102
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 858
- 红花: 1
- 帖子: 157
- 在线: 81.6小时
- 虫号: 3698552
- 注册: 2015-02-26
- 性别: GG
- 专业: 金属有机化学
|
报错输出文件如下，后面不是定义两次，第二次应该是启动赝势基组的意思 Entering Gaussian System, Link 0=g09 Initial command: /home/cau/g09/l1.exe /home/cau/g09/calculation/Gau-8002.inp -scrdir=/home/cau/g09/calculation/ Entering Link 1 = /home/cau/g09/l1.exe PID= 8003. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 17-Aug-2007 ****************************************** %chk=1.chk %mem=1000MW %nprocshared=16 Will use up to 16 processors via shared memory. ------------------------------------- #p opt b3lyp/genecp geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Aug 17 20:20:26 2007, MaxMem= 1048576000 cpu: 2.2 (Enter /home/cau/g09/l101.exe) ------------ Pd(OAc)2+bpy ------------ Symbolic Z-matrix: Charge = 2 Multiplicity = 1 C -1.53366 2.74597 -0.04433 C 0.5182 3.55903 -0.8926 C -0.04406 4.8384 -1.04824 C -1.38675 5.05829 -0.68459 C -2.1455 3.99452 -0.17329 C -2.26293 1.45733 0.5103 C -1.99479 -0.85697 0.8974 C -3.32839 -0.94979 1.33096 C -4.13097 0.20715 1.36571 C -3.58999 1.43293 0.94637 H 1.53731 3.37488 -1.16132 H 0.54488 5.64109 -1.44089 H -1.8248 6.02811 -0.79708 H -3.16765 4.13613 0.11013 H -1.37146 -1.72581 0.86479 H -3.73113 -1.89401 1.63439 H -5.14333 0.1514 1.70704 H -4.18086 2.32522 0.95696 C -1.12414 -0.50187 3.17151 C -0.27261 1.1284 1.68903 C -0.88542 2.14552 2.44227 C -1.6499 1.80795 3.57577 C -1.77006 0.46055 3.94916 C -1.11985 -2.04833 3.49989 C -0.35088 -4.15368 2.74811 C -0.95916 -4.77896 3.85095 C -1.66496 -4.00254 4.79022 C -1.74687 -2.61286 4.6131 H 0.3117 1.36696 0.82447 H -0.77308 3.17028 2.15547 H -2.13328 2.57159 4.14732 H -2.34016 0.17813 4.80953 H 0.18779 -4.72863 2.02438 H -0.88656 -5.83867 3.97555 H -2.13433 -4.46804 5.6321 H -2.27675 -2.00135 5.31338 N -1.51861 0.33529 0.53036 N -0.2428 2.57824 -0.40114 N -0.45815 -2.82906 2.62077 N -0.4367 -0.14083 2.07048 Pd 0.29575 0.73273 -0.06656 Pd 0.26339 -1.72945 1.17984 C 0.4108 -1.63586 -1.61074 C 2.63594 -0.46825 0.7352 O 0.82641 -0.43936 -1.522 O 1.80998 0.6193 1.13944 O -0.37423 -2.25332 -0.5746 O 2.16793 -1.61714 0.84863 C 4.04929 -0.2361 0.1686 H 4.75928 -0.24186 0.96904 H 4.28796 -1.01509 -0.52569 H 4.08248 0.7094 -0.33145 C 0.75043 -2.45335 -2.87037 H -0.02998 -3.16208 -3.05559 H 0.84083 -1.79514 -3.7092 H 1.67491 -2.97123 -2.72204 WANTED AN INTEGER AS INPUT. FOUND A STRING AS INPUT. Pd 0 ? Error termination via Lnk1e in /home/cau/g09/l101.exe at Fri Aug 17 20:20:27 2007. Job cpu time: 0 days 0 hours 0 minutes 7.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
3楼2016-04-12 14:44:16
hbl1877102
金虫 (小有名气)
- 应助: 1 (幼儿园)
- 金币: 858
- 红花: 1
- 帖子: 157
- 在线: 81.6小时
- 虫号: 3698552
- 注册: 2015-02-26
- 性别: GG
- 专业: 金属有机化学
|
报错输出文件如下，请各位帮忙分析 Entering Gaussian System, Link 0=g09 Initial command: /home/cau/g09/l1.exe /home/cau/g09/calculation/Gau-8002.inp -scrdir=/home/cau/g09/calculation/ Entering Link 1 = /home/cau/g09/l1.exe PID= 8003. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 17-Aug-2007 ****************************************** %chk=1.chk %mem=1000MW %nprocshared=16 Will use up to 16 processors via shared memory. ------------------------------------- #p opt b3lyp/genecp geom=connectivity ------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Fri Aug 17 20:20:26 2007, MaxMem= 1048576000 cpu: 2.2 (Enter /home/cau/g09/l101.exe) ------------ Pd(OAc)2+bpy ------------ Symbolic Z-matrix: Charge = 2 Multiplicity = 1 C -1.53366 2.74597 -0.04433 C 0.5182 3.55903 -0.8926 C -0.04406 4.8384 -1.04824 C -1.38675 5.05829 -0.68459 C -2.1455 3.99452 -0.17329 C -2.26293 1.45733 0.5103 C -1.99479 -0.85697 0.8974 C -3.32839 -0.94979 1.33096 C -4.13097 0.20715 1.36571 C -3.58999 1.43293 0.94637 H 1.53731 3.37488 -1.16132 H 0.54488 5.64109 -1.44089 H -1.8248 6.02811 -0.79708 H -3.16765 4.13613 0.11013 H -1.37146 -1.72581 0.86479 H -3.73113 -1.89401 1.63439 H -5.14333 0.1514 1.70704 H -4.18086 2.32522 0.95696 C -1.12414 -0.50187 3.17151 C -0.27261 1.1284 1.68903 C -0.88542 2.14552 2.44227 C -1.6499 1.80795 3.57577 C -1.77006 0.46055 3.94916 C -1.11985 -2.04833 3.49989 C -0.35088 -4.15368 2.74811 C -0.95916 -4.77896 3.85095 C -1.66496 -4.00254 4.79022 C -1.74687 -2.61286 4.6131 H 0.3117 1.36696 0.82447 H -0.77308 3.17028 2.15547 H -2.13328 2.57159 4.14732 H -2.34016 0.17813 4.80953 H 0.18779 -4.72863 2.02438 H -0.88656 -5.83867 3.97555 H -2.13433 -4.46804 5.6321 H -2.27675 -2.00135 5.31338 N -1.51861 0.33529 0.53036 N -0.2428 2.57824 -0.40114 N -0.45815 -2.82906 2.62077 N -0.4367 -0.14083 2.07048 Pd 0.29575 0.73273 -0.06656 Pd 0.26339 -1.72945 1.17984 C 0.4108 -1.63586 -1.61074 C 2.63594 -0.46825 0.7352 O 0.82641 -0.43936 -1.522 O 1.80998 0.6193 1.13944 O -0.37423 -2.25332 -0.5746 O 2.16793 -1.61714 0.84863 C 4.04929 -0.2361 0.1686 H 4.75928 -0.24186 0.96904 H 4.28796 -1.01509 -0.52569 H 4.08248 0.7094 -0.33145 C 0.75043 -2.45335 -2.87037 H -0.02998 -3.16208 -3.05559 H 0.84083 -1.79514 -3.7092 H 1.67491 -2.97123 -2.72204 WANTED AN INTEGER AS INPUT. FOUND A STRING AS INPUT. Pd 0 ? Error termination via Lnk1e in /home/cau/g09/l101.exe at Fri Aug 17 20:20:27 2007. Job cpu time: 0 days 0 hours 0 minutes 7.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 |
4楼2016-04-12 14:44:45
