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461018249

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[ÇóÖú] G03 opt ³ö´í

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manson1998

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461018249(½ð±Ò+1): 2011-10-24 11:02:52
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2Â¥2011-10-21 09:17:22
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461018249

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ÒýÓûØÌû:
2Â¥: Originally posted by manson1998 at 2011-10-21 09:17:22:
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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.
Integral accuracy reduced to 1.0D-05 until final iterations.
Initial convergence to 1.0D-05 achieved.  Increase integral accuracy.
SCF Done:  E(RHF) =  -955.036342811     A.U. after   16 cycles
             Convg  =    0.7025D-08             -V/T =  2.0040
             S**2   =   0.0000
ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn=         1 AccDes= 1.00D-06
HarFok:  IExCor= 205 AccDes= 1.00D-06 IRadAn=         1 IDoV=1
ScaDFX=  1.000000  1.000000  1.000000  1.000000
Range of M.O.s used for correlation:    21   326
NBasis=   326 NAE=    72 NBE=    72 NFC=    20 NFV=     0
NROrb=    306 NOA=    52 NOB=    52 NVA=   254 NVB=   254
Disk-based method using ON**2 memory for 52 occupieds at a time.
Estimated scratch disk usage=          -1 words.
Inconsistency from DE2Siz in DoE2D.
Error termination via Lnk1e in /home/gauss/g03/l906.exe at Wed Oct 31 05:23:59 2007.
Job cpu time:  0 days  0 hours  7 minutes 22.7 seconds.


3Â¥2011-10-24 11:04:09
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manson1998

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OLED´ïÈË

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4Â¥2011-10-24 11:34:25
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