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杨寻

铁杆木虫 (著名写手)

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注册: 2010-02-04
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专业: 凝聚态物性 II ：电子结构

[求助] 高斯计算出错加入stable=opt

Leave Link  601 at Sun Sep 16 18:12:10 2012, MaxMem= 33554432 cpu:    4.8
(Enter /public/software/g09/l801.exe)
Range of M.O.s used for correlation:    1  1498
NBasis=  1498 NAE= 356 NBE= 336 NFC=    0 NFV=    0
NROrb= 1498 NOA= 356 NOB= 336 NVA=  1142 NVB=  1162
Leave Link  801 at Sun Sep 16 18:12:10 2012, MaxMem= 33554432 cpu:    0.1
(Enter /public/software/g09/l914.exe)
UHF ground state
Doing stability rather than CIS.
MDV= 33554432 DFT=T DoStab=T Mixed=T DoRPA=F DoScal=F NonHer=F
Would need an additional************ words for in-memory AO integral storage.
Making orbital integer symmetry assigments:
Orbital symmetries:
Alpha Orbitals:
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12 initial guesses have been made.
Convergence on wavefunction: 0.001000000000000
Davidson Disk Diagonalization:  ConvIn= 1.00D-03 SkipCon=T Conv= 1.00D-03.
Max sub-space: 200 roots to seek: 12 dimension of matrix: 796984
Iteration    1 Dimension 12 NMult 12
CISAX needs 3656358 more words of memory.
Error termination via Lnk1e in /public/software/g09/l914.exe at Sun Sep 16 18:12:15 2012.
Job cpu time:  0 days 12 hours 49 minutes  9.1 seconds.
File lengths (MBytes):  RWF= 4067 Int=    0 D2E=    0 Chk= 1170 Scr=    1

g09 job started: Sun Sep 16 05:20:22 CST 2012
g09 job finished: Sun Sep 16 18:12:15 CST 2012
Elapsed time: 46313

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