CCL:G: Gaussian 09: Operation out of range (l122.exe)
- From: "Angel Fernandez" <angel_dfer()
hotmail.com>
- Subject: CCL:G: Gaussian 09: Operation out of range (l122.exe)
- Date: Tue, 13 Sep 2011 10:06:07 -0400
Sent to CCL by: "Angel Fernandez" [angel_dfer{:}hotmail.com]
In case someone else has this problem, the solution is to use Unrestricted
functions (UB3LYP) when calculations with fragments are done. With B3LYP it may
work, but Gaussian 09 is not prepared for it, so unrestricted must be set
always with Guess=Fragment
> "Angel Fernandez angel_dfer{=}hotmail.com" wrote:
>
> Sent to CCL by: "Angel Fernandez" [angel_dfer###hotmail.com]
> Hello. I am trying to run DFT calculations on a system with one less
electron
> than I have already calculated. With the same input words (only different
> charge and multiplicity), everything works ok for original system but not
> now.
>
> I have checked free space and usual causes of this ending. I appreciate
some
> help, since I've tried different bases or options, and I can't get it done.
>
> Input commands:
>
> #P B3LYP/gen pseudo=read Guess=(Fragment=2,only) pop=none Charge
>
> I put some lines of the error output:
>
>
> (Enter /util/software/G09RevA02/g09/l122.exe)
> Operation on file out of range.
> FileIO: IOper= 2 IFilNo(1)= -522 Len= 4591 IPos= 4591
> Q=*****************
>
>
> dumping /fiocom/, unit = 1 NFiles = 57 SizExt = 524288 WInBlk =
> 8192
> defal = T LstWrd = 364085248 FType=2 FMxFil=10000
>
> Number 0 0 501 502 503 507
> 508 512
> Base 109731840 363560960 90112 417792 262144 270336
> 516096 434176
> End 130744320 364085248 91112 428783 265718 275506
> 516126 443455
> End1 130744320 364085248 98304 434176 270336 278528
> 524288 450560
> Wr Pntr 109666304 172924928 90112 417792 262144 270336
> 516096 434176
> Rd Pntr 109666304 172924928 90159 417792 262144 270336
> 516096 443455
> Length 21012480 524288 1000 10991 3574 5170
> 30 9279
>
> .. (More things like these go in the middle).
>
>
> dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk =
> 8192
> defal = T LstWrd = 65536 FType=2 FMxFil=10000
>
> Number 0
> Base 40960
> End 65536
> End1 65536
> Wr Pntr 40960
> Rd Pntr 40960
> Length 24576
> Error termination in NtrErr:
> NtrErr Called from FileIO.
>
>