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sky309

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虫号: 522911

[交流] [求助]gaussian 计算出错

请大家看看错误是怎么回事？

******************************************
Gaussian 03:  EM64T-G03RevD.02  1-Mar-2006
            20-Jul-2008
******************************************
%chk=/tmp/U3O3-D3h-BP86
%mem=200MW
%nproc=4
Will use up to 4 processors via shared memory.
%nproclinda=2
Will use up to 2 processors via Linda.
-------------------------------------------------
#P BP86/Gen scf(maxcyc=500) opt freq maxdisk=30GB
-------------------------------------------------
1/14=-1,18=20,26=3,38=1/1,3;
2/9=110,17=6,18=5,40=1/2;
3/5=7,11=2,16=1,25=1,30=1,74=404/1,2,3;
4//1;
5/5=2,7=500,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20/3(3);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99//99;
2/9=110/2;
3/5=7,6=1,11=2,16=1,25=1,30=1,74=404,82=7/1,2,3;
4/5=5,16=3/1;
5/5=2,7=500,38=5/2;
7//1,2,3,16;
1/14=-1,18=20/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Sun Jul 20 06:58:34 2008, MaxMem=  209715200 cpu:    0.3
(Enter /export/home/g03/g03/l101.exe)
-------------------
Title Card Required
-------------------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
O
O                   1 B1
O                   1 B2    2 A1
U                   3 B3    1 A2    2 D1    0
U                   1 B4    4 A3    3 D2    0
U                   2 B5    1 A4    5 D3    0
   Variables:
  B1                   5.71339
  B2                   5.71339
  B3                   1.83283
  B4                   1.83283
  B5                   1.83283
  A1                60.
  A2                30.
  A3                17.4778
  A4                30.
  D1                   0.
  D2                180.
  D3                   0.

                  Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom       1          2          3          4          5          6
IAtWgt=       16       16       16       238       238       238
AtmWgt=  15.9949146  15.9949146  15.9949146 238.0508000 238.0508000 238.0508000
NucSpn=          0          0          0          0          0          0
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
Leave Link  101 at Sun Jul 20 06:58:34 2008, MaxMem=  209715200 cpu:    0.2
(Enter /export/home/g03/g03/l103.exe)

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,5)                1.8328       estimate D2E/DX2             !
! R2 R(2,6)                1.8328       estimate D2E/DX2             !
! R3 R(3,4)                1.8328       estimate D2E/DX2             !
! R4 R(4,5)                2.5388       estimate D2E/DX2             !
! R5 R(4,6)                2.5388       estimate D2E/DX2             !
! R6 R(5,6)                2.5388       estimate D2E/DX2             !
! A1 A(3,4,5)             150.0          estimate D2E/DX2             !
! A2 A(3,4,6)             150.0          estimate D2E/DX2             !
! A3 A(1,5,4)             150.0          estimate D2E/DX2             !
! A4 A(1,5,6)             150.0          estimate D2E/DX2             !
! A5 A(2,6,4)             150.0          estimate D2E/DX2             !
! A6 A(2,6,5)             150.0          estimate D2E/DX2             !
! D1 D(3,4,5,1)             0.0          estimate D2E/DX2             !
! D2 D(3,4,6,2)             0.0          estimate D2E/DX2             !
! D3 D(1,5,6,2)             0.0          estimate D2E/DX2             !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
Number of steps in this run=  25 maximum allowed number of steps= 100.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Leave Link  103 at Sun Jul 20 06:58:34 2008, MaxMem=  209715200 cpu:    0.0
(Enter /export/home/g03/g03/l202.exe)
                        Input orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       8          0       0.000000 0.000000 0.000000
2       8          0       0.000000 0.000000 5.713388
3       8          0       4.947939 0.000000 2.856694
4       92          0       3.115110 0.000000 2.856694
5       92          0       0.916414 0.000000 1.587276
6       92          0       0.916414 0.000000 4.126112
---------------------------------------------------------------------
                  Distance matrix (angstroms):
                  1       2       3       4       5
   1  O 0.000000
   2  O 5.713388 0.000000
   3  O 5.713388 5.713388 0.000000
   4  U 4.226655 4.226655 1.832829 0.000000
   5  U 1.832829 4.226655 4.226655 2.538835 0.000000
   6  U 4.226655 1.832829 4.226655 2.538835 2.538835
                  6
   6  U 0.000000
Stoichiometry O3U3
Framework group  D3H[3C2(.UO)]
Deg. of freedom    2
Full point group                D3H
Largest Abelian subgroup       C2V    NOp 4
Largest concise Abelian subgroup C2    NOp 2
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic             Coordinates (Angstroms)
Number    Number    Type             X          Y          Z
---------------------------------------------------------------------
1       8          0    -2.856694 -1.649313 0.000000
2       8          0       2.856694 -1.649313 0.000000
3       8          0       0.000000 3.298626 0.000000
4       92          0       0.000000 1.465797 0.000000
5       92          0    -1.269418 -0.732899 0.000000
6       92          0       1.269418 -0.732899 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ):    0.4914896    0.4914896    0.2457448
Leave Link  202 at Sun Jul 20 06:58:35 2008, MaxMem=  209715200 cpu:    0.2
(Enter /export/home/g03/g03/l301.exe)
General basis read from cards:  (5D, 7F)
Centers: 1  2  3
6-31G(d)
****
Centers: 4  5  6
SDD
****
There are 108 symmetry adapted basis functions of A1  symmetry.
There are 46 symmetry adapted basis functions of A2  symmetry.
There are 90 symmetry adapted basis functions of B1  symmetry.
There are 59 symmetry adapted basis functions of B2  symmetry.
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
303 basis functions, 843 primitive gaussians, 360 cartesian basis functions
150 alpha electrons    150 beta electrons
   nuclear repulsion energy    6500.6954772494 Hartrees.
IExCor= 404 DFT=T Ex=B Corr=P86 ExCW=0 ScaHFX=  0.000000
ScaDFX=  1.000000  1.000000  1.000000  1.000000
IRadAn=    0 IRanWt=    -1 IRanGd=          0 ICorTp=0
NAtoms= 6 NActive= 6 NUniq= 2 SFac= 3.00D+00 NAtFMM=  320 NAOKFM=F Big=F
Leave Link  301 at Sun Jul 20 06:58:35 2008, MaxMem=  209715200 cpu:    0.0
(Enter /export/home/g03/g03/l302.exe)
NPDir=0 NMtPBC=    1 NCelOv=    1 NCel=    1 NClECP=    1 NCelD=    1
      NCelK=    1 NCelE2=    1 NClLst=    1 CellRange=    0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 303 RedAO= T  NBF= 108 46 90 59
NBsUse= 295 1.00D-06 NBFU= 106 44 87 58
Precomputing XC quadrature grid using
IXCGrd= 2 IRadAn=          0 IRanWt=       -1 IRanGd=          0.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
NRdTot=    396 NPtTot=    83406 NUsed=    86203 NTot=    86235
NSgBfM= 358 358 358 358.
Leave Link  302 at Sun Jul 20 06:58:35 2008, MaxMem=  209715200 cpu:    1.1
(Enter /export/home/g03/g03/l303.exe)
DipDrv:  MaxL=1.
Leave Link  303 at Sun Jul 20 06:58:35 2008, MaxMem=  209715200 cpu:    0.0
(Enter /export/home/g03/g03/l401.exe)
Harris functional with IExCor=  404 diagonalized for initial guess.
ExpMin= 5.00D-03 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
HarFok:  IExCor= 404 AccDes= 0.00D+00 IRadAn=       5 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Harris En= -33853.1986445639
Initial guess orbital symmetries:
   Occupied  (E') (E') (A1') (E') (E') (A1') (A2') (E') (E')
               (E") (E") (A2") (E') (E') (A1') (E') (E') (A1')
               (A2') (E') (E') (A1') (E') (E') (E") (E") (A1")
               (E') (E') (A2") (E") (E") (A1') (E') (E') (A1')
               (A2') (E') (E') (E") (E") (A2") (E') (E') (A1')
               (A1') (E') (E') (A1') (E') (E') (A2') (A2") (E")
               (E") (E') (E') (E") (E") (A1') (A1") (A2') (E')
               (E') (E") (E") (A2") (E') (E') (A1') (E') (E')
               (A2") (A1') (E') (E') (E") (E") (A2') (A1') (E')
               (E') (E") (E") (A1") (E') (E') (A2") (E') (E')
               (A1') (E") (E") (A2') (E') (E') (E') (E') (A2')
               (A2") (E") (E") (A1') (E') (E') (A1') (E') (E')
               (A2") (A1') (E") (E") (E') (E') (A1') (E') (E')
               (A2") (A1') (E") (E") (E') (E') (A1') (A2') (E")
               (E") (E') (E') (A2") (A1') (E') (E') (A2') (E')
               (E') (A1') (?A) (A2") (?A) (?A) (E') (E') (A2")
               (?A) (?A) (A1') (E') (E') (A2')
   Virtual (E") (E") (E') (E') (E") (E") (A2') (A1') (E')
               (E') (A1") (A2") (E') (E') (A1') (E') (E') (A1')
               (A2") (E") (E") (E') (E') (A1') (A2") (E') (E')
               (E") (E") (A2') (E") (E") (E') (E') (A2') (E')
               (E') (A1') (E") (E") (E') (E') (A1") (E") (E")
               (A2") (A1') (A2') (E') (E') (E') (E') (E') (E')
               (A1') (A1") (E") (E") (A2") (A1') (E') (E') (E")
               (E") (A2') (E') (E') (E') (E') (A1') (E') (E')
               (A2') (A2") (E") (E") (A2") (A1') (E') (E') (E")
               (E") (E') (E') (E") (E") (A2') (A1") (A1') (E')
               (E') (E') (E') (E") (E") (A1') (A2') (A1') (A2")
               (E') (E') (A1") (E") (E") (A1') (E') (E') (E")
               (E") (A1") (E') (E') (E') (E') (A2") (A1') (A2')
               (E') (E') (E") (E") (A2") (E') (E') (A1') (E")
               (E") (A2') (E') (E') (A2') (A1') (E') (E') (E')
               (E') (A2") (E') (E') (E") (E") (A2') (E') (E')
               (A1')
Leave Link  401 at Sun Jul 20 06:58:36 2008, MaxMem=  209715200 cpu:    2.2
(Enter /export/home/g03/g03/l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 500 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
No special actions if energy rises.
Using DIIS extrapolation, IDIIS=  1040.
Integral symmetry usage will be decided dynamically.
      86202 words used for storage of precomputed grid.
IEnd= 797828 IEndB= 797828 NGot= 209715200 MDV= 209298333
LenX= 209298333
Fock matrices will be formed incrementally for  20 cycles.

Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
Cycle 1  Pass 1  IDiag  1:
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=          0
NFxFlg=          0 DoJE=T BraDBF=F KetDBF=F FulRan=T.
Petite list used in FoFCou.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Defaulting to unpruned grid for atomic number  92.
Spurious integrated density or basis function:
NE=  300 NElCor= 0 El error=6.28D+00 rel=2.09D-02 Tolerance=1.00D-03
Shell 37    absolute error=1.06D-01             Tolerance=1.20D-02
Shell 37    signed error=1.06D-01             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /export/home/g03/g03/l502.exe at Sun Jul 20 06:58:51 2008.
Job cpu time:  0 days  0 hours  0 minutes 59.2 seconds.
File lengths (MBytes):  RWF=    44 Int=    0 D2E=    0 Chk=    1 Scr=    1

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1楼 2008-07-20 08:00:53

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sky309

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错误显示

Inaccurate quadrature in CalDSu.

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3楼2008-07-20 08:38:52

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yuhuobuku

木虫 (正式写手)

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suntao1982(金币+3,VIP+0):谢谢!欢迎常来计算模拟版!

L502错误，是迭代没收敛。解决办法：
1，降低收敛标准
2，增大循环次数
3，换基组和算法
4，改变初始猜测

不收敛的原因很多，前3种解决办法都是属于从计算技术上来解决问题，但我觉得并不是最有效的解决办法，有时候不收敛可能是因为结构不合理，就涉及到了化学问题。建议先看看你的初始结构是否有问题，别盲目的加一些关键字来解决不收敛的问题。有时候，用小基组小方法来算能够normal，但是换大一点的基组和方法比较精确可能就到502就卡住了。

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薄酒可以忘忧，丑妻可以白头，徐行不必驷马，称身不必狐裘平淡才是生活的主旋律

2楼2008-07-20 08:26:10

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hairan

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zzgyb(金币+3,VIP+0):谢谢你的参与，欢迎再次光临计算模拟版！

看了一下lz的信息，分子对称性很高，此时DFT计算出现Inaccurate quadrature in CalDSu，不妨使用scf=dsymm来解决，强制密度对称，如果不行，就用nosymm
(注：不是scf=nosymm)

另外，二楼的方法对本例无效，那四条对scf convergence failure 才有效

[ Last edited by hairan on 2008-7-21 at 11:49 ]

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4楼2008-07-21 11:47:07

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