[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

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