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sgchen木虫 (小有名气)
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[交流]
【求助】帮忙用Gaussion算最低能量态，谢谢
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两个分子，是对映体，名字是Chemdraw自动命名的 ((2S,5S)-2,5-diisopropylpiperazine-1,4-diyl)bis(pyridin-4-ylmethanone) ((2R,5R)-2,5-diisopropylpiperazine-1,4-diyl)bis(pyridin-4-ylmethanone) 小弟初次接触Gaussion，不太会用，每次算，总是出现2070的错误 这是input文件 %chk=6R.chk %mem=6MW %nproc=1 # opt rb3lyp/6-31++g(d,p) geom=connectivity Guest 6R 0 1 N C 1 B1 C 2 B2 1 A1 N 2 B3 1 A2 3 D1 C 1 B4 3 A3 2 D2 C 1 B5 5 A4 3 D3 H 3 B6 2 A5 1 D4 H 5 B7 1 A6 6 D5 H 6 B8 1 A7 5 D6 H 2 B9 1 A8 6 D7 H 3 B10 2 A9 1 D8 H 6 B11 1 A10 5 D9 C 1 B12 6 A11 2 D10 C 4 B13 2 A12 1 D11 O 13 B14 1 A13 6 D12 O 14 B15 4 A14 2 D13 C 2 B16 1 A15 13 D14 H 17 B17 2 A16 1 D15 C 5 B18 1 A17 13 D16 H 19 B19 5 A18 1 D17 C 17 B20 2 A19 1 D18 H 21 B21 17 A20 2 D19 H 21 B22 17 A21 2 D20 H 21 B23 17 A22 2 D21 C 17 B24 2 A23 1 D22 H 25 B25 17 A24 2 D23 H 25 B26 17 A25 2 D24 H 25 B27 17 A26 2 D25 C 19 B28 5 A27 1 D26 H 29 B29 19 A28 5 D27 H 29 B30 19 A29 5 D28 H 29 B31 19 A30 5 D29 C 19 B32 5 A31 1 D30 H 33 B33 19 A32 5 D31 H 33 B34 19 A33 5 D32 H 33 B35 19 A34 5 D33 C 13 B36 1 A35 6 D34 N 37 B37 13 A36 1 D35 C 37 B38 13 A37 1 D36 C 37 B39 13 A38 1 D37 C 38 B40 37 A39 13 D38 C 38 B41 37 A40 13 D39 H 39 B42 37 A41 13 D40 H 40 B43 37 A42 13 D41 H 41 B44 38 A43 37 D42 H 42 B45 38 A44 37 D43 C 14 B46 4 A45 2 D44 N 47 B47 14 A46 4 D45 C 47 B48 14 A47 4 D46 C 47 B49 14 A48 4 D47 C 48 B50 47 A49 14 D48 C 48 B51 47 A50 14 D49 H 49 B52 47 A51 14 D50 H 50 B53 47 A52 14 D51 H 51 B54 48 A53 47 D52 H 52 B55 48 A54 47 D53 H 37 B56 13 A55 1 D54 H 38 B57 37 A56 13 D55 H 39 B58 37 A57 13 D56 H 40 B59 37 A58 13 D57 H 41 B60 38 A59 37 D58 H 42 B61 38 A60 37 D59 H 47 B62 14 A61 4 D60 H 48 B63 47 A62 14 D61 H 49 B64 47 A63 14 D62 H 50 B65 47 A64 14 D63 H 51 B66 48 A65 47 D64 H 52 B67 48 A66 47 D65 B1 2.72483577 B2 2.43180365 B3 1.50819230 B4 1.50345668 B5 1.49859601 B6 1.09770579 B7 1.10158295 B8 1.10051761 B9 1.10014635 B10 1.09481688 B11 1.09373854 B12 1.44770094 B13 1.47060158 B14 1.30159940 B15 1.31081463 B16 1.57179324 B17 1.09443410 B18 1.56578606 B19 1.09611769 B20 1.54152457 B21 1.09614096 B22 1.09548437 B23 1.09181225 B24 1.53689752 B25 1.09676023 B26 1.08812178 B27 1.09442268 B28 1.53442791 B29 1.09450537 B30 1.09596989 B31 1.09463282 B32 1.53778965 B33 1.09247380 B34 1.09546383 B35 1.09551130 B36 1.60931228 B37 3.17783464 B38 1.56964964 B39 1.58170067 B40 1.42803957 B41 1.42925190 B42 1.07000000 B43 1.07000000 B44 1.07000000 B45 1.07000000 B46 1.60451301 B47 3.18804533 B48 1.58299495 B49 1.58764133 B50 1.42836060 B51 1.42869941 B52 1.07000000 B53 1.07000000 B54 1.07000000 B55 1.07000000 B56 1.07000000 B57 1.00000000 B58 1.07000000 B59 1.07000000 B60 1.07000000 B61 1.07000000 B62 1.07000000 B63 1.00000000 B64 1.07000000 B65 1.07000000 B66 1.07000000 B67 1.07000000 A1 60.46804768 A2 91.65227426 A3 33.37519299 A4 107.32360937 A5 94.22274001 A6 104.29812994 A7 104.55761773 A8 130.59960534 A9 142.20447164 A10 109.77726741 A11 119.31158561 A12 121.52752391 A13 118.62310795 A14 120.52388677 A15 106.68573774 A16 109.68933764 A17 113.19114772 A18 109.43693912 A19 112.24037688 A20 111.03343922 A21 110.99735738 A22 112.49206238 A23 113.38668443 A24 111.36512948 A25 111.96743201 A26 111.39391186 A27 113.54044651 A28 111.25000780 A29 110.89647781 A30 111.34293392 A31 111.10259723 A32 112.38150968 A33 110.98389396 A34 110.65125180 A35 137.99786983 A36 145.22129690 A37 121.18946099 A38 117.80715024 A39 58.19548654 A40 57.98908383 A41 107.59753235 A42 107.63011567 A43 106.64033603 A44 106.55578359 A45 141.61980122 A46 130.14584935 A47 117.44917633 A48 116.84878328 A49 57.62873968 A50 57.60203563 A51 107.77861335 A52 107.79023362 A53 106.64895761 A54 106.58809473 A55 91.64103372 A56 138.57945405 A57 107.59753235 A58 107.63011567 A59 106.64033603 A60 106.55578359 A61 97.03549103 A62 135.23755717 A63 107.77861335 A64 107.79023362 A65 106.64895761 A66 106.58809473 D1 -19.72251808 D2 -152.15427030 D3 -42.89381681 D4 95.24710689 D5 70.22880194 D6 -74.24490625 D7 22.57252226 D8 -138.06211460 D9 175.82238365 D10 -98.48584928 D11 164.45992469 D12 65.22707560 D13 -108.97912403 D14 -7.97548100 D15 -44.65472781 D16 -35.02478429 D17 57.29950546 D18 75.24467563 D19 174.65806399 D20 54.66684631 D21 -66.93938406 D22 -164.80146467 D23 -164.95433900 D24 77.59404735 D25 -44.84907412 D26 176.05257215 D27 -67.94220043 D28 173.64249407 D29 53.45605276 D30 -62.26383316 D31 56.71611939 D32 -63.89977391 D33 176.44588471 D34 -116.90103204 D35 174.90609569 D36 100.66095441 D37 -115.84466305 D38 74.19300922 D39 -81.64523177 D40 3.07168684 D41 -3.62863382 D42 -106.80537592 D43 107.71115038 D44 82.43915727 D45 167.16425655 D46 100.26679845 D47 -126.63220253 D48 79.23627299 D49 -80.86631613 D50 -15.57391331 D51 15.85345096 D52 -104.61118299 D53 105.25543600 D54 -4.69255051 D55 -3.85948812 D56 -112.89053691 D57 112.39523270 D58 138.92482287 D59 -138.15802024 D60 -12.82780522 D61 -0.83017571 D62 -131.88224788 D63 132.18429237 D64 141.10475291 D65 -140.56082101 1 5 1.0 6 1.0 13 1.0 2 4 1.0 6 1.0 10 1.0 17 1.0 3 4 1.0 5 1.0 7 1.0 11 1.0 4 14 1.0 5 8 1.0 19 1.0 6 9 1.0 12 1.0 7 8 9 10 11 12 13 15 1.5 37 1.0 14 16 1.5 47 1.0 15 16 17 18 1.0 21 1.0 25 1.0 18 19 20 1.0 29 1.0 33 1.0 20 21 22 1.0 23 1.0 24 1.0 22 23 24 25 26 1.0 27 1.0 28 1.0 26 27 28 29 30 1.0 31 1.0 32 1.0 30 31 32 33 34 1.0 35 1.0 36 1.0 34 35 36 37 39 1.0 40 1.0 57 1.0 38 41 1.0 42 1.0 58 1.0 39 42 1.0 43 1.0 59 1.0 40 41 1.0 44 1.0 60 1.0 41 45 1.0 61 1.0 42 46 1.0 62 1.0 43 44 45 46 47 49 1.0 50 1.0 63 1.0 48 51 1.0 52 1.0 64 1.0 49 52 1.0 53 1.0 65 1.0 50 51 1.0 54 1.0 66 1.0 51 55 1.0 67 1.0 52 56 1.0 68 1.0 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 大家帮忙看看 |
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7楼2009-07-16 15:44:06
sgchen
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这个是output文件 Entering Link 1 = c:\program files\chemistry\G03W\l1.exe PID= 3960. 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 15-Jul-2009 ********************************************* %chk=6R.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. fname=gxx.scr fd = -1 open-new-file |
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