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1. Convergence on wavefunction: 0.001000000000000 Davidson Disk Diagonalization: ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03. Max sub-space: 6072 roots to seek: 1518 dimension of matrix: 1518 Davidson requires 40232613 more words of memory. Error termination via Lnk1e in D:\G09W\l914.exe at Sun Dec 08 17:22:01 2013. 2. Eigenvalue 6 is 0.00D+00 should be greater than 0.000001 Eigenvector: A1 R3 R4 R5 A2 1 0.90298 0.26371 -0.21751 -0.21280 0.12025 R1 R2 1 0.07039 0.05556 NTrRot= -1 NTRed= 7 NAtoms= 4 NSkip= 1 IsLin=F Error in internal coordinate system. Error termination via Lnk1e in D:\G09W\l103.exe at Sun Dec 08 16:27:59 2013. 3. CISAX will form 304 AO SS matrices at one time. NMat= 304 NSing= 304. Out-of-memory error in routine DiskD-NHDiag (IEnd= 23665792 MxCore= 21705727) Use %mem=34MW to provide the minimum amount of memory required to complete this step. Error termination via Lnk1e in D:\G09W\l914.exe at Sun Dec 08 17:11:47 2013. ÕâÈýÀà±È½Ï³£¼û£¬ÊÇʲôÔÒò£¬¸ÄÔõô½â¾ö£¿ÇëÇó¸ßÈ˸øÓè½â´ð... |
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