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½ðÊôÀë×ÓÔõô¼ÆËã²»¶ÔÄØ£¿ Õý³£½áÊø£¬µ«ÊǼÆËã½á¹û´ò²»¿ª£¬ÊDz»ÊǼÆËã·½·¨µÄ´íÎó£¬ÏÂÃæÊÇNa+,OH-³õʼÎļþ£º %chk=na %mem=60MW %nproc=1 # opt freq b3lyp/6-31+g(d) geom=connectivity na 1 1 Na 1 %chk=oh %mem=60MW %nproc=1 # opt freq b3lyp/6-31+g(d) geom=connectivity oh -1 1 O H 1 B1 B1 0.96000000 1 2 1.0 2 ÏÂÃæÊǼÆËã½á¹ûÒ»²¿·Ö£º GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: X1 Y1 Z1 X1 0.00000 Y1 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 Eigenvalues --- Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy= 0.000000D+00 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31+G(d)|Na1(1+)|PCUSER|26-May-2008|0||#N GE OM=ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31+G(D) FREQ||na||1, 1|Na,0.,0.,0.||Version=x86-Win32-G03RevB.04|State=1-A1G|HF=-162.081245 9|RMSD=1.513e-012|RMSF=0.000e+000|Dipole=0.,0.,0.|DipoleDeriv=1.,0.,0. ,0.,1.,0.,0.,0.,1.|Polar=0.445261,0.,0.445261,0.,0.,0.445261|PG=OH [O( Na1)]|NImag=0||0.,0.,0.,0.,0.,0.||0.,0.,0.|||@ SUCCESS-- IF YOU HAVE TRIED TO DO SOMETHING AND FAILED YOU ARE BETTER OFF THAN IF YOU HAD TRIED TO DO NOTHING AND SUCCEEDED. -- FROM THE BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 03 at Mon May 26 20:19:30 2008. |
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