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Gaussian 09:  EM64L-G09RevA.01  8-May-2009
                17-Aug-2011
******************************************
%chk=/home/lyy/dqs/perpen.chk
%mem=2000MB
%nprocshared=4
Will use up to    4 processors via shared memory.
---------------------------------------------------
# opt freq=noraman b3lyp/6-31g(d) geom=connectivity
---------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
------
perpen
------
Symbolic Z-matrix:
Charge =  0 Multiplicity = 5
     £¨Öм䲿·ÖÂÔ£©
(A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
The electronic state of the initial guess is 5-A.
Initial guess = 0.0000 = 0.0000 = 2.0000 = 6.0000 S= 2.0000
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on             energy=1.00D-06.
No special actions if energy rises.
EnCoef did   100 forward-backward iterations
EnCoef did    11 forward-backward iterations
EnCoef did     3 forward-backward iterations
EnCoef did     6 forward-backward iterations
EnCoef did     5 forward-backward iterations
EnCoef did     3 forward-backward iterations
Rare condition: small coef for last iteration:  0.000D+00
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration:  0.000D+00
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
Restarting incremental Fock formation.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB3LYP) =  -4473.53934912     A.U. after  129 cycles
             Convg  =    0.2980D-04             -V/T =  2.0026
= 0.0000 = 0.0000 = 2.0000 = 6.0847 S= 2.0169
= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation     6.0847,   after     6.0019
DiagDN has N=   676 LTot=  2060 but NE2=     3 cannot use DSYEVD.
Convergence failure -- run terminated.
Error termination via Lnk1e in /home/lyy/g09/l502.exe at Thu Aug 18 02:36:02 2011.
Job cpu time:  0 days 18 hours  8 minutes 33.1 seconds.
File lengths (MBytes):  RWF=    427 Int=      0 D2E=      0 Chk=     11 Scr=      1
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zhou2009(½ð±Ò+2): 2011-08-24 19:40:30
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zhou2009(½ð±Ò+2): 2011-08-24 19:40:47
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zhou2009(½ð±Ò+2): 2011-08-24 19:41:04
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3Â¥: Originally posted by bubuweiying at 2011-08-24 11:43:49:
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