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用gaussian出错了，有高手能解决一下么，急
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(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 |
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