Error on total polarization charges = 0.01577

>>>>>>>>>> Convergence criterion not met.

SCF Done: E(UB3LYP) = -4843.18741046 A.U. after 129 cycles

Convg = 0.5402D-05 -V/T = 2.0089

= 0.0000 = 0.0000 = 0.5000 = 4.2409 S= 1.6192

= 0.000000000000E+00

Annihilation of the first spin contaminant:

S**2 before annihilation 4.2409, after 12.6507

DiagDN has N= 918 LTot= 2786 but NE2= 3 cannot use DSYEVD.

Convergence failure -- run terminated.

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