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>>>>>>>>>> Convergence criterion not met. SCF Done: E(UM062X) = -852.502102852 A.U. after 129 cycles Convg = 0.1222D-03 -V/T = 2.0037 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.8508 S= 0.5492 <L.S>= 0.000000000000E+00 KE= 8.493540266549D+02 PE=-4.219218687242D+03 EE= 1.407780062796D+03 Annihilation of the first spin contaminant: S**2 before annihilation 0.8508, after 0.7517 DiagDN has N= 665 LTot= 2027 but NE2= 3 cannot use DSYEVD. Convergence failure -- run terminated. Error termination via Lnk1e in /home/hmx/program/g09/l502.exe at Sun May 21 16:01:26 2017. Job cpu time: 3 days 6 hours 28 minutes 17.0 seconds. File lengths (MBytes): RWF= 407 Int= 0 D2E= 0 Chk= 11 Scr= 1 |
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