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Restarting incremental Fock formation. l502
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¸ß˹±¨´í£º ... (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Restarting incremental Fock formation. 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(RB3LYP) = -4730.28933023 A.U. after 129 cycles Convg = 0.1013D-05 -V/T = 2.0055 Convergence failure -- run terminated. Error termination via Lnk1e in /public/home/class6/g09/l502.exe at Mon Sep 22 14:40:04 2014. Job cpu time: 0 days 15 hours 17 minutes 37.2 seconds. File lengths (MBytes): RWF= 575 Int= 0 D2E= 0 Chk= 16 Scr= 1 |
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3Â¥2014-09-23 14:41:54
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4Â¥2014-09-23 15:12:03
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5Â¥2014-09-23 21:08:21
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