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标题: Gaussian优化出错退出 [打印本页]

作者
Author: 曾yw 时间: 2021-11-1 10:56
标题: Gaussian优化出错退出
   各位老师好：本人优化该分子出错，请各位老师看看是什么原因。万分感谢（新手小白）

输入文件请见附件
(, 下载次数 Times of downloads: 6)

输出文件： (, 下载次数 Times of downloads: 2)

输入文件： (, 下载次数 Times of downloads: 5)

以下为部分输出文件：

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Stoichiometry C24H65O32Si8(2)
Framework group  C1[X(C24H65O32Si8)]
Deg. of freedom 381
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       8          0    -11.345815 -5.408407 -0.862309
   2       1          0    -11.125195 -4.916052 -1.701824
   3       6          0    -10.123674 -5.992028 -0.245723
   4       1          0    -10.483289 -6.649004 0.574603
   5       1          0    -9.572295 -6.607840 -1.007779
   6       6          0    -9.174690 -4.942273 0.306220
   7       1          0    -9.737055 -4.273049 1.014589
   8       8          0    -8.718878 -4.158853 -0.876201
   9       1          0    -7.932095 -3.582404 -0.653906
   10       6          0    -7.995319 -5.548544 1.051606
   11       1          0    -8.352579 -6.181918 1.912049
   12       1          0    -7.383504 -6.189010 0.353262
   13       8          0    -7.186351 -4.391215 1.533323
   14       6          0    -6.076664 -4.628588 2.506380
   15       1          0    -6.503885 -5.032093 3.469264
   16       1          0    -5.352398 -5.385178 2.086136
   17       6          0    -5.366737 -3.302308 2.757171
   18       1          0    -4.942020 -2.934510 1.787381
   19       1          0    -6.120580 -2.559551 3.125133
   20       6          0    -4.222531 -3.486217 3.819904
   21       1          0    -3.467275 -4.229543 3.457333
   22       1          0    -4.647885 -3.837661 4.794683
   23       14          0    -3.312666 -1.904233 4.164666
   24       8          0    -2.096321 -2.147864 5.342543
   25       1          0    -1.504429 -1.395777 5.662024
   26       8          0    -4.381766 -0.714051 4.732427
   27       1          0    -3.996336 0.188980 4.971132
   28       8          0    -2.590158 -1.293855 2.679401
   29       14          0    -1.286320 -0.293866 2.578032
   30       8          0       0.124819 -1.301772 2.872067
   31       8          0    -1.622765 0.676339 3.863974
   32       1          0    -1.212710 1.577592 3.823229
   33       8          0    -1.176306 0.217634 0.821608
   34       14          0       1.673534 -1.015947 2.205507
   35       1          0       1.120869 -1.229812 0.602686
   36       14          0    -0.214100 1.222616 -0.243579
   37       8          0       3.083674 -1.959516 2.371246
   38       8          0       2.067375 0.495035 2.660804
   39       14          0       3.346457 1.536319 2.729073
   40       8          0       4.527608 0.753733 3.676478
   41       1          0       5.298073 1.328947 3.966311
   42       8          0       3.753289 1.794654 1.077060
   43       1          0       4.242863 2.643918 0.861441
   44       6          0       2.976475 3.251861 3.456713
   45       1          0       3.967476 3.779896 3.500202
   46       1          0       2.602286 3.083923 4.497380
   47       6          0       1.957689 4.157659 2.651036
   48       1          0       0.931509 3.951263 2.995804
   49       1          0       2.009940 3.956470 1.549715
   50       6          0       2.257464 5.638349 2.869572
   51       1          0       2.274112 5.871693 3.975582
   52       1          0       3.262617 5.906505 2.429465
   53       8          0       1.183839 6.434362 2.200753
   54       6          0       1.269689 7.916920 2.252974
   55       1          0       2.211655 8.271946 1.743956
   56       1          0       1.272996 8.262192 3.326610
   57       6          0       0.061014 8.496844 1.554509
   58       1          0    -0.873147 8.143573 2.072006
   59       8          0       0.044551 8.019781 0.139480
   60       1          0    -0.365000 8.697187 -0.473495
   61       6          0       0.111484 10.011832 1.602635
   62       1          0       0.161190 10.371061 2.665279
   63       1          0       1.018358 10.380810 1.048587
   64       8          0    -1.146210 10.443262 0.919448
   65       1          0    -1.283690 11.429406 0.920560
   66       14          0       4.315230 -1.746161 1.189542
   67       8          0       5.655979 -1.120554 1.958939
   68       1          0       6.499045 -1.701795 1.930680
   69       8          0       4.785552 -3.325875 0.728034
   70       8          0       3.777540 -0.903004 -0.096997
   71       1          0       3.950297 -1.286814 -1.003904
   72       14          0       6.192691 -3.882269 -0.103278
   73       8          0       7.439590 -3.425952 0.984059
   74       1          0       8.159375 -4.078092 1.234108
   75       8          0       6.025531 -5.568911 -0.128711
   76       1          0       6.776995 -6.106925 -0.522684
   77       6          0       6.534238 -3.204612 -1.845605
   78       1          0       5.555072 -3.027232 -2.358355
   79       1          0       7.091032 -2.240757 -1.736640
   80       6          0       7.380881 -4.181431 -2.733092
   81       1          0       6.776925 -5.095331 -2.972779
   82       1          0       8.316163 -4.487464 -2.192086
   83       6          0       7.806187 -3.528701 -4.054943
   84       1          0       6.902185 -3.133124 -4.594886
   85       1          0       8.306238 -4.292831 -4.706149
   86       8          0       8.739511 -2.384577 -3.770413
   87       6          0    10.035307 -2.217834 -4.494335
   88       1          0       9.852300 -2.007534 -5.578340
   89       1          0    10.642897 -3.161234 -4.393128
   90       6          0    10.830107 -1.065735 -3.880228
   91       1          0    11.814592 -1.041139 -4.417196
   92       8          0    11.044200 -1.389731 -2.426635
   93       1          0    11.998820 -1.484818 -2.162995
   94       6          0    10.216320 0.402951 -3.923399
   95       1          0       9.724978 0.571715 -2.941432
   96       1          0    11.061804 1.130638 -4.045194
   97       8          0       9.200382 0.791090 -4.956079
   98       1          0       9.600278 1.166579 -5.787586
   99       8          0       1.097131 0.052731 -0.193553
100       8          0    -0.600232 1.664269 -1.808663
101       8          0    -0.460489 2.775559 0.340477
102       1          0    -1.285762 3.108616 -0.142722
103       14          0    -1.753630 1.093109 -2.983887
104       8          0    -1.160235 1.732699 -4.446756
105       1          0    -1.708928 1.551507 -5.268925
106       8          0    -1.529009 -0.598008 -3.017015
107       1          0    -1.698544 -1.077891 -3.882693
108       6          0    -3.566438 1.631636 -2.664191
109       1          0    -3.503183 2.429770 -1.882019
110       1          0    -3.903253 2.092154 -3.623014
111       6          0    -4.638059 0.508859 -2.217061
112       1          0    -4.127950 -0.448367 -1.986742
113       1          0    -5.139276 0.876522 -1.289529
114       6          0    -5.761591 0.172440 -3.238029
115       1          0    -6.001180 -0.932046 -3.227957
116       1          0    -5.468636 0.447640 -4.270340
117       8          0    -6.997778 0.945206 -2.824771
118       6          0    -8.245836 1.164355 -3.643329
119       1          0    -8.559553 0.176009 -4.081493
120       1          0    -8.984712 1.482660 -2.870745
121       6          0    -8.263594 2.222218 -4.787288
122       1          0    -7.614918 3.084132 -4.483114
123       8          0    -7.732216 1.673057 -6.087687
124       1          0    -8.358752 1.788828 -6.858241
125       6          0    -9.692563 2.704026 -4.996266
126       1          0    -10.078466 3.168972 -4.051346
127       1          0    -10.353990 1.834169 -5.272315
128       8          0    -9.625945 3.692029 -6.116735
129       1          0    -10.512929 4.073138 -6.362860
---------------------------------------------------------------------
Rotational constants (GHZ):    0.0213789    0.0114466    0.0102827
Standard basis: 6-31+G (6D, 7F)
There are 994 symmetry adapted cartesian basis functions of A symmetry.
There are 994 symmetry adapted basis functions of A symmetry.
994 basis functions,  2116 primitive gaussians, 994 cartesian basis functions
289 alpha electrons    288 beta electrons
   nuclear repulsion energy    12739.4855435348 Hartrees.
NAtoms=  129 NActive=  129 NUniq=  129 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 262144 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
------------------------------------------------------------------------------
Polarizable Continuum Model (PCM)
=================================
Model             : PCM (using non-symmetric T matrix).
Atomic radii       : UFF (Universal Force Field).
Polarization charges : Total charges.
Charge compensation  : None.
Solution method    : On-the-fly selection.
Cavity type       : Scaled VdW (van der Waals Surface) (Alpha=1.100).
Cavity algorithm    : GePol (No added spheres)
                     Default sphere list used, NSphG=  129.
                     Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                     Smoothing algorithm: Karplus/York (Gamma=1.0000).
                     Polarization charges: spherical gaussians, with
                                          point-specific exponents (IZeta= 3).
                     Self-potential: point-specific (ISelfS= 7).
                     Self-field : sphere-specific E.n sum rule (ISelfD= 2).
1st derivatives    : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                     Cavity 1st derivative terms included.
Solvent             : Water, Eps=  78.355300 Eps(inf)= 1.777849
------------------------------------------------------------------------------
One-electron integrals computed using PRISM.
NBasis= 994 RedAO= T EigKep=  8.99D-06  NBF= 994
NBsUse= 994 1.00D-06 EigRej= -1.00D+00 NBFU= 994
Initial guess from the checkpoint file:  "C:\Gaussian file\SHI\G-T-REACTION.chk"
B after Tr=    0.000000 0.000000 0.000000
      Rot= 0.980578 0.172680 -0.014743 -0.091818 Ang=  22.62 deg.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7564 S= 0.5032
ExpMin= 3.31D-02 ExpMax= 1.61D+04 ExpMxC= 2.43D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.

作者
Author: zjxitcc 时间: 2021-11-1 11:11
本帖最后由 zjxitcc 于 2021-11-1 11:15 编辑

先别管报错。存在大量问题：
（1）结构不合理。结构似乎是你自己构建的，有一对O-O键长过短，如果你是新手，面对这么复杂的结构，最好的办法是去前人文献里找相同、类似的结构，或去晶体库里找现成结构进行合理的截取。

（2）你这文件写着中性、二重态（即自由基），而看结构像常规有机结构，不太可能是自由基。是/否自由基在计算量上相差很多，算出来性质也差别很大。不要盲目相信GaussView判断的电荷和自旋多重度。如果你不清楚自己在算什么，应立即请教实验室师兄。

（3）基组完全不合理，这文件算出来也没用。看《谈谈量子化学中基组的选择》http://sobereva.com/336
估计你也不知道要加色散校正，看这篇《谈谈“计算时是否需要加DFT-D3色散校正？”》http://sobereva.com/413

（4）这么大的文件才给1GB内存，这就像小刀割麦田，刀断了也是正常的。如果你是囿于Win版Gaussian只能用1.4GB内存，应该立即改用Linux g16，效率高计算快，节约时间，时间=生命。如果你觉得自己不会装linux系统，这也很简单，直接在Win10下安装WSL就可以同时使用两个系统了，然后在WSL里使用Linux g16。

（5）geom=conn和坐标底下的连接关系可以删去，量子化学计算不依赖于这些没用的东西，只会增加文件大小。

作者
Author: tiandikuoyuan 时间: 2021-11-1 11:21
结构构建错了，O上少了个氢原子。这种结构有chemdraw数据的话，直接用chemdraw3D打开应该能生成比较好的初始结构。
(, 下载次数 Times of downloads: 22)

作者
Author: 曾yw 时间: 2021-11-1 12:16
非常感谢老师的指点，我会认真看相关内容。

作者
Author: wzkchem5 时间: 2021-11-1 15:59

曾yw 发表于 2021-11-1 05:16
非常感谢老师的指点，我会认真看相关内容。

另外，如果是gaussview直接画的结构，除非是很小的分子（十几个原子以内），否则建议先用PM6或者UFF优化，再做DFT计算，不然白白浪费DFT计算时间不说，还会增加SCF不收敛的概率

作者
Author: 曾yw 时间: 2021-11-2 09:23

wzkchem5 发表于 2021-11-1 15:59
另外，如果是gaussview直接画的结构，除非是很小的分子（十几个原子以内），否则建议先用PM6或者UFF优化 ...

非常感谢老师的指点

欢迎光临计算化学公社 (http://bbs.keinsci.com/)