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hbl1877102金虫 (小有名气)
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[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
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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 |
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hbl1877102
金虫 (小有名气)
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6楼2016-04-13 09:46:07
2楼2016-04-12 10:36:36
hbl1877102
金虫 (小有名气)
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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)
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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