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nxf_2008

木虫 (正式写手)

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虫号: 552212
注册: 2008-04-29
性别: MM
专业: 理论化学计算

[交流] 【求助】用CIS优化第一激发态总是算到这就停止了

Sample Text如题
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=    0 NMat= 114 IRICut=    114 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2.
Raff turned off since only 55.83% of shell-pairs survive.
      There are 114 degrees of freedom in the 1st order CPHF.
111 vectors were produced by pass  0.
AX will form 111 AO Fock derivatives at one time.
111 vectors were produced by pass  1.
111 vectors were produced by pass  2.
111 vectors were produced by pass  3.
111 vectors were produced by pass  4.
111 vectors were produced by pass  5.
111 vectors were produced by pass  6.
52 vectors were produced by pass  7.
   3 vectors were produced by pass  8.
Inv2:  IOpt= 1 Iter= 1 AM= 5.90D-15 Conv= 1.00D-12.
Inverted reduced A of dimension  832 with in-core refinement.
Saving first derivative matrices.
End of Minotr Frequency-dependent properties file 721 does not exist.
Leave Link 1002 at Sat Jun 20 02:57:30 2009, MaxMem=  131072000 cpu: 22535.0
(Enter d:\g03w\l1014.exe)
Doing CIS second derivatives.
This link is doing 114 degrees of freedom
Form MO integral derivatives with frozen-active canonical formalism.
CisSec: MDV=    131071776
Frozen orbitals handled with amplitudes over full window.
Frozen-core window:  NFC=  23 NFV= 0.
The selected state is a singlet
Computing gradients using direct method.
Cannot handle 2e integral symmetry, ISym2E=1. CISAX:  IP=  1 NPass= 1 NMax= 114.
CISAX will form 114 AO SS matrices at one time.
NMat=114 NSing=114.
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 2 Meth= 1.
IRaf=    0 NMat= 114 IRICut=    114 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0.
Raff turned off since only 61.32% of shell-pairs survive.
Symmetry is being used.
111 vectors were produced by pass  0.
AX will form 111 AO Fock derivatives at one time.
111 vectors were produced by pass  1.
111 vectors were produced by pass  2.
111 vectors were produced by pass  3.
111 vectors were produced by pass  4.
111 vectors were produced by pass  5.
87 vectors were produced by pass  6.
48 vectors were produced by pass  7.
15 vectors were produced by pass  8.
   1 vectors were produced by pass  9.
Inv2:  IOpt= 1 Iter= 1 AM= 8.21D-15 Conv= 1.00D-12.
Inverted reduced A of dimension  817 with in-core refinement.
Max Tx.T =    0.000005289587 for Degree = 39
Tx not orthogonal to T.
Error termination via Lnk1e in d:\g03w\l1014.exe at Sat Jun 20 15:53:08 2009.
Job cpu time:  0 days 21 hours 41 minutes 14.0 seconds.
File lengths (MBytes):  RWF= 1888 Int=    0 D2E=    0 Chk=    27 Scr=    1

请高手帮忙啊，急！急！

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