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#p b3lyp/CEP-4G opt

bimetalic complex opt 1

  0  1
Si 0   -1.143500   -0.433000   -0.303500
O 0    0.505500    0.050000   -0.329500
O 0   -2.274500    0.802000   -0.695500
Sr 0    2.412500   -1.646000    0.261500
N 0   -1.598500   -1.356000    1.186500
Eu 0   -2.412500    2.918000    0.737500
N 0   -1.455500   -1.981000   -1.186500
Si 0   -1.926500   -2.918000    0.305500

OUTÎļþĩβÈçÏ£º
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(UB+HF-LYP) =  -155.435036230     A.U. after  129 cycles
             Convg  =    0.2468D-04             -V/T =  1.8528
             S**2   =   5.6627
KE= 1.822707620844D+02 PE=-7.753286331759D+02 EE= 2.770970853668D+02
Annihilation of the first spin contaminant:
S**2 before annihilation     5.6627,   after    17.1479
Convergence failure -- run terminated.
Error termination via Lnk1e in D:\program files\G03W\l502.exe at Fri Dec 20 15:41:54 2013.
Job cpu time:  0 days  0 hours 16 minutes 56.0 seconds.
File lengths (MBytes):  RWF=     15 Int=      0 D2E=      0 Chk=      1 Scr=      1

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