24小时热门版块排行榜

返回列表

当前主题已经存档。

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

conus110

木虫 (正式写手)

走卒

应助: 0 (幼儿园)
金币: 862
红花: 2
帖子: 334
在线: 284.7小时
虫号: 524644
注册: 2008-03-14
性别: GG
专业: 物理化学

[交流] 用gaussian出错了，有高手能解决一下么，急

(Enter /g03/l502.exe)
Closed shell SCF:
Requested convergence on RMS density matrix=1.00D-08 within 128 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.
   288980 words used for storage of precomputed grid.
IEnd= 884626 IEndB= 884626 NGot= 262144000 MDV= 261452835
LenX= 261452835
Fock matrices will be formed incrementally for  20 cycles.

Cycle 1  Pass 1  IDiag  1:
FoFCou: FMM=F IPFlag=          0 FMFlag=          0 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.
E= -1028.70271462216
DIIS: error= 1.77D+00 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -1028.70271462216    IErMin= 1 ErrMin= 1.77D+00
ErrMax= 1.77D+00 EMaxC= 1.00D-01 BMatC= 2.13D+02 BMatP= 2.13D+02
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com:  0.100D+01
Coeff-En: 0.100D+01
Coeff:    0.100D+01
Gap= -0.012 Goal= None Shift= 0.000
GapD= -0.012 DampG=0.250 DampE=0.125 DampFc=0.1250 IDamp=-1.
Damping current iteration by 1.25D-01
RMSDP=1.97D-01 MaxDP=2.34D+01             OVMax= 7.72D-01

Cycle 2  Pass 1  IDiag  1:
RMSU=  2.09D-02 CP:  9.72D-01
E= -1033.51570215408    Delta-E=    -4.812987531914 Rises=F Damp=T
DIIS: error= 1.50D+00 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -1033.51570215408    IErMin= 2 ErrMin= 1.50D+00
ErrMax= 1.50D+00 EMaxC= 1.00D-01 BMatC= 1.51D+02 BMatP= 2.13D+02
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com: -0.499D+01 0.599D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff:    0.000D+00 0.100D+01
Gap=    0.061 Goal= None Shift= 0.000
RMSDP=2.16D-01 MaxDP=4.31D+01 DE=-4.81D+00 OVMax= 1.18D-01

Cycle 3  Pass 1  IDiag  1:
RMSU=  6.62D-02 CP:  5.66D-01  3.00D+00
E= -1051.00909857231    Delta-E=    -17.493396418236 Rises=F Damp=F
DIIS: error= 3.04D-01 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -1051.00909857231    IErMin= 3 ErrMin= 3.04D-01
ErrMax= 3.04D-01 EMaxC= 1.00D-01 BMatC= 2.09D+01 BMatP= 1.51D+02
IDIUse=3 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-Com: -0.338D+01 0.412D+01 0.265D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff:    0.000D+00 0.000D+00 0.100D+01
Gap= -0.118 Goal= None Shift= 0.000
RMSDP=2.05D-01 MaxDP=5.30D+01 DE=-1.75D+01 OVMax= 9.70D-01

Cycle 4  Pass 1  IDiag  1:
RMSU=  1.17D-01 CP:  9.28D-01  3.00D+00  6.71D-01
E= -982.758371885688    Delta-E=    68.250726686626 Rises=F Damp=F
DIIS: error= 5.93D-01 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 3 EnMin= -1051.00909857231    IErMin= 3 ErrMin= 3.04D-01
ErrMax= 5.93D-01 EMaxC= 1.00D-01 BMatC= 1.14D+02 BMatP= 2.09D+01
IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00
Coeff-En: 0.000D+00 0.000D+00 0.859D+00 0.141D+00
Coeff:    0.000D+00 0.000D+00 0.859D+00 0.141D+00
Gap=    0.027 Goal= None Shift= 0.000
RMSDP=3.46D-01 MaxDP=8.04D+01 DE= 6.83D+01 OVMax= 9.98D-01

Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
Cycle 5  Pass 1  IDiag  1:
RMSU=  1.50D-02 CP:  2.30D-01  1.06D+00 -7.34D-02  3.12D-01
Spurious integrated density or basis function:
NE=  136 NElCor= 0 El error=3.14D-06 rel=1.59D-08 Tolerance=1.00D-03
Shell 25    absolute error=2.71D-02             Tolerance=1.20D-02
Shell 25    signed error=2.71D-02             Tolerance=1.00D-01
Inaccurate quadrature in CalDSu.
Error termination via Lnk1e in /g03/l502.exe at Mon Oct 13 15:18:44 2008.
Job cpu time:  0 days  0 hours  8 minutes 11.1 seconds.
File lengths (MBytes):  RWF=    94 Int=    0 D2E=    0 Chk=    4 Scr=    1

回复此楼