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ÐùÔ¯ÖØ³ö½ºþ½ð³æ (ÕýʽдÊÖ)
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gaussian L508´íÎó
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Linear equations converged to 5.710D-08 5.710D-07 after 92 iterations. Angle between quadratic step and gradient= 63.58 degrees. ILin= 1 X=0.000D+00 Y=-3.440512118674D+03 DE= 0.00D+00 ILin= 2 X=1.000D+00 Y=-3.440512622305D+03 DE=-5.04D-04 ILin= 3 X=1.414D+00 Y=-3.440512595709D+03 DE=-4.77D-04 An expanding polynomial of degree 3 produced 1.1272 Iteration 4 EE= -3440.51892010041 Delta-E= -0.006801426156 Grad=1.282D-02 Gradient too large for Newton-Raphson -- use scaled steepest descent instead. ILin= 1 X=0.000D+00 Y=-3.440518920100D+03 DE= 0.00D+00 ILin= 2 X=3.371D-01 Y=-3.440529045928D+03 DE=-1.01D-02 ILin= 3 X=4.767D-01 Y=-3.440533225726D+03 DE=-1.43D-02 ILin= 4 X=6.741D-01 Y=-3.440539120586D+03 DE=-2.02D-02 ILin= 5 X=9.534D-01 Y=-3.440547421259D+03 DE=-2.85D-02 ILin= 6 X=1.348D+00 Y=-3.440559078601D+03 DE=-4.02D-02 ILin= 7 X=1.907D+00 Y=-3.440575373140D+03 DE=-5.65D-02 ILin= 8 X=2.696D+00 Y=-3.440597951765D+03 DE=-7.90D-02 ILin= 9 X=3.813D+00 Y=-3.440628710619D+03 DE=-1.10D-01 ILin=10 X=5.393D+00 Y=-3.440669162499D+03 DE=-1.50D-01 Density matrix breaks symmetry, PCut= 3.72D-01 Rerun with SCF=IntRep. Error termination via Lnk1e in /data/g09/l508.exe at Tue Apr 2 14:11:00 2013. Job cpu time: 0 days 11 hours 10 minutes 37.7 seconds. File lengths (MBytes): RWF= 1291 Int= 0 D2E= 0 Chk= 87 Scr= 1 ²»ÖªµÀÕâÊÇÉõôÔÒòÔì³ÉµÄ£¬ÒÔǰû¼û¹ýÕâÖÖ´íÎó£¬ÊäÈëÎļþÃüÁîÐÐΪ£º #p opt lsda/3-21g iop(5/13=1,2/16=3) scf=(xqc,nosymm) test [ Last edited by ÐùÔ¯ÖØ³ö½ºþ on 2013-4-2 at 14:54 ] |
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lujun2910
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