24小时热门版块排行榜

南方科技大学公共卫生及应急管理学院2026级博士研究生招生报考通知（长期有效）

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

liuxianlv

金虫 (正式写手)

应助: 0 (幼儿园)
金币: 868
散金: 42
帖子: 883
在线: 61.4小时
虫号: 839985
注册: 2009-09-04
性别: GG
专业: 理论和计算化学

[交流] 【求助】高斯计算出错已有6人参与

请教一下各位大侠，这样的高斯错误是什么啊？不甚感激！

%rwf=LOC1,2000MB,LOC2,2000MB,LOC3,2000MB,LOC4,2000MB,LOC5,2000MB,LOC6,2000MB,LOC
7, 2000MB,LOC8, 2000MB,LOC9, 2000MB,LOC10, 2000MB
%mem=200MW
%nprocshared=4
Will use up to 4 processors via shared memory.
%chk=D:\Data1\Scratch\20100531BDPDT.chk
Default route:  MaxDisk=20GB
----------------------------------------------------
#p opt freq b3lyp/6-31g(d) geom=connectivity pop=reg
----------------------------------------------------
........................................................................................省略

Item             Value    Threshold  Converged?
Maximum Force          0.000018    0.000450    YES
RMS    Force          0.000005    0.000300    YES
Maximum Displacement    0.001512    0.001800    YES
RMS    Displacement    0.000297    0.001200    YES
Predicted change in Energy=-4.984520D-08
Optimization completed.
-- Stationary point found
.......................................................................................省略

Leave Link 9999 at Tue Jun 01 23:45:13 2010, MaxMem=  209715200 cpu:    0.0
Job cpu time:  0 days  8 hours 49 minutes 48.0 seconds.
File lengths (MBytes):  RWF= 2230 Int=    0 D2E=    0 Chk=    12 Scr=    1
Normal termination of Gaussian 03 at Tue Jun 01 23:45:13 2010.
(Enter d:\g03w\l1.exe)
Link1:  Proceeding to internal job step number  2.
------------------------------------------------------------------
#P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq
------------------------------------------------------------------
.......................................................................................。......................................................................................................................省略
XXYZ=    0.0246 YYXZ=    4.3951 ZZXY=    0.0025
N-N= 1.505577785609D+03 E-N=-5.113126351018D+03  KE= 8.963601222402D+02
Orbital energies and kinetic energies (alpha):
                        1       2
   68  (A)--O    -0.24735 1.57439
   69  (A)--O    -0.24547 1.40276
   70  (A)--O    -0.24322 2.00942
   71  (A)--O    -0.24202 1.53511
   72  (A)--O    -0.19488 1.87799
   73  (A)--V    -0.04101 1.74979
   74  (A)--V       0.00122 1.86973
   75  (A)--V       0.04189 2.00546
   76  (A)--V       0.06292 1.50630
   77  (A)--V       0.06448 1.46385
Total kinetic energy from orbitals= 8.963601222402D+02
  Exact polarizability: 309.679  -0.001 182.978  -0.612  -0.001  87.392
Approx polarizability: 392.290  -0.003 304.899 0.594  -0.007 138.534
No NMR shielding tensors so no spin-rotation constants.
Leave Link  601 at Wed Jun 02 02:41:19 2010, MaxMem=  209715200 cpu:    1.0
(Enter d:\g03w\l701.exe)
Compute integral second derivatives.
... and contract with generalized density number  0.
Leave Link  701 at Wed Jun 02 02:41:22 2010, MaxMem=  209715200 cpu:    1.0