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sgchen

木虫 (小有名气)

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专业: 有机分子功能材料化学

[交流] 【求助】帮忙用Gaussion算最低能量态，谢谢

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

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1楼 2009-07-15 21:37:08

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王中学

木虫 (正式写手)

海边拾贝的顽童

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★ ★
sgchen(金币+1):谢谢参与
lei0736(金币+1,VIP+0):谢谢 7-16 12:23

主要是把输出文件的后部分给出，那上面有出错信息

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4楼2009-07-16 11:24:10

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查看全部 18 个回答

sgchen

木虫 (小有名气)

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专业: 有机分子功能材料化学

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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2楼2009-07-15 21:38:51

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