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baichicaizi

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ÎÒµÄÃüÁîÐУº#p mpwlyp/6-31g* iop(3/76=0950000500) opt td=(singlets,root=1,50-50)

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New state      1 was old state      2
New state      2 was old state      1
Excitation Energies [eV] at current iteration:
Root      1 :     4.001533172259694
Root      2 :     4.877890597475984
Root      3 :    14.657167224756220
Iteration     2 Dimension    12 NMult    12
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  1 NPass=   1 NMax=     6.
CISAX will form     6 AO SS matrices at one time.
NMat=     6 NSing=     0.
Cannot handle 2e integral symmetry, ISym2E=1.
CISAX:  IP=  1 NPass=   1 NMax=     6.
CISAX will form     6 AO SS matrices at one time.
NMat=     6 NSing=     0.
Root      1 not converged, maximum delta is    0.143305715243081
No map to state      2
You need to solve for more vectors in order to follow this state.
Error termination via Lnk1e in /home/wang109/g09/l914.exe at Mon Nov  3 09:34:27 2014.
Job cpu time:  0 days  4 hours 14 minutes 40.9 seconds.
File lengths (MBytes):  RWF=    159 Int=      0 D2E=      0 Chk=     19 Scr=      1


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3Â¥2014-11-04 11:19:28
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baichicaizi

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ÒýÓûØÌû:
3Â¥: Originally posted by ǹÏÂÓλê at 2014-11-04 11:19:28
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4Â¥: Originally posted by baichicaizi at 2014-11-04 11:40:38
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qchem

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ÒýÓûØÌû:
2Â¥: Originally posted by ǹÏÂÓλê at 2014-11-04 11:17:14
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6Â¥2014-11-05 13:13:11
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6Â¥: Originally posted by qchem at 2014-11-05 13:13:11
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