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dreamyeye

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[交流] 【求助】irc文件出错求助

g09，irc出错信息：
IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC
Error in corrector energy =       -0.0019800432
Magnitude of corrector gradient =    0.4538695895
Magnitude of analytic gradient =    0.0074639702
Magnitude of difference =          0.4580473131
Angle between gradients (degrees)=  123.6468
Pt  4 Step number  20 out of a maximum of  20
Using modified Bulirsch-Stoer corrector interation.
  Using distance weighted interpolants to fit PES.
Cycle    1 NS=    2
Cycle    2 NS=    4 Truncation Error =  0.002402057
Cycle    3 NS=    6 Truncation Error =  0.001384745
Cycle    4 NS=    8 Truncation Error =  0.001317451
Cycle    5 NS= 12 Truncation Error =  0.001166613
Cycle    6 NS= 16 Truncation Error =  0.000619677
Cycle    7 NS= 24 Truncation Error =  0.000179084
Cycle    8 NS= 32 Truncation Error =  0.000035893
Cycle    9 NS= 48 Truncation Error =  0.000004805
BS completed in 9 cycles and    152 integration steps.
SUMMARY OF CORRECTOR INTEGRATION:
  Original End Point Energy  =  -169.257703
  Corrected End Point Energy =  -169.259576
  Old End-Start Dist.       =    0.008670
  New End-Start Dist.       =    0.008355
  New End-Old End Dist.    =    0.011154
CORRECTOR INTEGRATION CONVERGENCE:
  Recorrection delta-x convergence threshold: 0.010000
  Delta-x Convergence NOT Met
Maximum number of corrector steps exceded.
Error termination via Lnk1e in /public/software/gauss//g09/l123.exe at Fri Jan 14 16:19:19 2011.
Job cpu time:  3 days  6 hours  9 minutes 56.4 seconds.
File lengths (MBytes):  RWF= 129 Int=    0 D2E=    0 Chk=    39 Scr=    1

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