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zhanping

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[交流] 【求助】gaussian运行失败

我作了苏氨酸的频率计算，先是四个收敛后两个是NO出错，后加了opt=gdiis
收敛了，可是试了n次，总是在频率能量计算后出现L103错误，不明白了。
输出的部分如下：

   Zero-point correction=                         0.140693 (Hartree/Particle)
Thermal correction to Energy=                   0.150051
Thermal correction to Enthalpy=                0.150995
Thermal correction to Gibbs Free Energy=       0.106359
Sum of electronic and zero-point Energies=          -438.253455
Sum of electronic and thermal Energies=             -438.244098
Sum of electronic and thermal Enthalpies=          -438.243153
Sum of electronic and thermal Free Energies=       -438.287790

                  E (Thermal)          CV             S
                  KCal/Mol       Cal/Mol-Kelvin Cal/Mol-Kelvin
Total                94.158          33.330          93.945
Electronic             0.000             0.000             0.000
Translational          0.889             2.981          40.238
Rotational             0.889             2.981          28.455
Vibrational          92.381          27.368          25.252
Vibration  1          0.595             1.978             4.849
Vibration  2          0.599             1.965             3.988
Vibration  3          0.623             1.886             2.498
Vibration  4          0.648             1.807             1.941
Vibration  5          0.651             1.798             1.895
Vibration  6          0.671             1.739             1.634
Vibration  7          0.680             1.710             1.530
Vibration  8          0.698             1.657             1.370
Vibration  9          0.743             1.533             1.077
Vibration 10          0.759             1.489             0.996
Vibration 11          0.822             1.330             0.754
Vibration 12          0.896             1.160             0.564
Vibration 13          0.970             1.009             0.431
                     Q          Log10(Q)          Ln(Q)
Total Bot    0.119834D-48       -48.921420    -112.645733
Total V=0    0.620695D+16       15.792878       36.364445
Vib (Bot)    0.635662D-62       -62.196774    -143.213365
Vib (Bot)  1 0.420050D+01       0.623301       1.435203
Vib (Bot)  2 0.270659D+01       0.432422       0.995689
Vib (Bot)  3 0.122761D+01       0.089059       0.205066
Vib (Bot)  4 0.889363D+00       -0.050921       -0.117250
Vib (Bot)  5 0.864817D+00       -0.063076       -0.145238
Vib (Bot)  6 0.733590D+00       -0.134546       -0.309805
Vib (Bot)  7 0.685151D+00       -0.164214       -0.378116
Vib (Bot)  8 0.613302D+00       -0.212326       -0.488898
Vib (Bot)  9 0.491001D+00       -0.308918       -0.711310
Vib (Bot) 10 0.458771D+00       -0.338404       -0.779204
Vib (Bot) 11 0.365294D+00       -0.437358       -1.007054
Vib (Bot) 12 0.292819D+00       -0.533401       -1.228201
Vib (Bot) 13 0.241654D+00       -0.616807       -1.420250
Vib (V=0)    0.329249D+03       2.517524       5.796814
Vib (V=0)  1 0.473015D+01       0.674875       1.553957
Vib (V=0)  2 0.325239D+01       0.512202       1.179389
Vib (V=0)  3 0.182553D+01       0.261388       0.601868
Vib (V=0)  4 0.152028D+01       0.181923       0.418893
Vib (V=0)  5 0.149895D+01       0.175788       0.404767
Vib (V=0)  6 0.138778D+01       0.142321       0.327706
Vib (V=0)  7 0.134819D+01       0.129752       0.298766
Vib (V=0)  8 0.129129D+01       0.111024       0.255641
Vib (V=0)  9 0.120077D+01       0.079461       0.182965
Vib (V=0) 10 0.117858D+01       0.071359       0.164310
Vib (V=0) 11 0.111922D+01       0.048917       0.112636
Vib (V=0) 12 0.107943D+01       0.033196       0.076436
Vib (V=0) 13 0.105533D+01       0.023390       0.053858
Electronic    0.100000D+01       0.000000       0.000000
Translational 0.510616D+08       7.708094       17.748543
Rotational    0.369198D+06       5.567259       12.819088
***** Axes restored to original set *****
-------------------------------------------------------------------
Center    Atomic                Forces (Hartrees/Bohr)
Number    Number             X             Y             Z
-------------------------------------------------------------------
1       6          0.000000061 -0.000000236 -0.000000304
2       6       -0.000000317 -0.000000741 0.000000202
3       6          0.000000221 0.000000505 -0.000001001
4       6       -0.000000288 -0.000000112 0.000000382
5       8       -0.000000175 0.000000074 0.000000236
6       8          0.000000033 0.000000336 -0.000000040
7       8          0.000000043 -0.000000091 0.000000710
8       7          0.000000352 -0.000000095 -0.000000251
9       1       -0.000000117 -0.000000267 0.000000214
10       1          0.000000095 0.000000115 -0.000000071
11       1       -0.000000117 0.000000368 0.000000002
12       1       -0.000000326 0.000000152 0.000000163
13       1       -0.000000169 0.000000455 0.000000037
14       1          0.000000164 -0.000000397 -0.000000104
15       1          0.000000343 -0.000000273 -0.000000061
16       1          0.000000115 0.000000286 -0.000000031
17       1          0.000000082 -0.000000080 -0.000000084
-------------------------------------------------------------------
Cartesian Forces:  Max    0.000001001 RMS    0.000000298

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Internal  Forces:  Max    0.000000668 RMS    0.000000118
Search for a local minimum.
Step number 1 out of a maximum of 2
All quantities printed in internal units (Hartrees-Bohrs-Radians)
Swaping is turned off.
Second derivative matrix not updated -- analytic derivatives used.
   Eigenvalues --- 0.00150 0.00173 0.00227 0.00370 0.00463
   Eigenvalues --- 0.02030 0.03321 0.03881 0.04372 0.04476
   Eigenvalues --- 0.04586 0.04809 0.05131 0.05733 0.05901
   Eigenvalues --- 0.06936 0.12366 0.12570 0.14306 0.14696
   Eigenvalues --- 0.15012 0.15305 0.15557 0.16760 0.18647
   Eigenvalues --- 0.19280 0.20039 0.20816 0.24147 0.26684
   Eigenvalues --- 0.28785 0.31084 0.32854 0.33119 0.33616
   Eigenvalues --- 0.33687 0.34238 0.35434 0.36681 0.38270
   Eigenvalues --- 0.44772 0.45138 0.50297 0.51702 0.87950
   Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
   Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
   Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
   Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
   Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
   Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000
   Eigenvalues --- 1000.000001000.00000
Angle between quadratic step and forces=  73.39 degrees.
Linear search not attempted -- option 19 set.

[ Last edited by zhanping on 2010-3-2 at 23:14 ]

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