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[求助]gaussian 计算出错
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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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