ccsd(t) C1 structre geometry optimization error

[Olga Dmitrenko]

Dear Aleksey,

I wrote you that when I used molpro version 2000.1, I've got the
same error msg for your job.

It's not problem of disk.

Then I went to another server which still has version 98.1, your job is
running. At the momen t it does RHF-SCF (OPEN SHELL) iterations.

Best regards,
Olga Dmitrenko

*******************************************
* Dr. Olga Dmitrenko
* Department of Chemistry and Biochemistry
* University of Delaware, Newark
* Delaware 19716, USA
*******************************************

----------
>From: Aleksey Kuznetsov <kuznetsov at cc.usu.edu>
>To: <molpro-user at molpro.net>
>Subject: ccsd(t) C1 structre geometry optimization error
>Date: Wed, Jan 29, 2003, 10:43 PM
>

> Dear Molpro users,
>
> I'm trying to perform ccsd(t) geometry optimization and frequency
> calculations for li3al4- structure with C1 symmetry. Input file looks like
> this:
>
>  ***,li3al4-Cs_butterfly,
>  memory,80,m
>  gprint,basis,orbital
>  geomtyp=xyz
>  geometry={nosym;
>  7
>  This Li3Al4-butterfly structure
>  Al,0.3596668819,-0.427279092,1.2918672482
>  Al,0.3855193239,-0.5221602827,-1.3691583215
>  Al,-1.3326860078,-1.9691921155,0.0089143085
>  Al,0.7524128566,1.850531256,-0.0455627355
>  Li,-1.8588311025,0.9288599899,0.633823052
>  Li,0.3117413463,1.9448898006,2.543549272
>  Li,0.8324665195,1.7546845577,-2.6836344894
>  }
>  basis=6-311+G*
>  rhf;
>  ccsd(t);
>  optg;
>  freq,
>  print,low,imag
>  put,molden,li3al4-butterfly_ccsdt_optGF.molden
>
>
> However, the jobs terminated and quit with this error message:
>
>
>  Eigenvalues of metric
>
>          1 0.574E-04 0.769E-04 0.159E-03 0.171E-03 0.242E-03 0.339E-03
> 0.409E-03 0.462E-03
>
> wrabsf: Error in writing to file T1100023226.TMP (unit 11), 8192 words at
> word offset 268431360
>
>  ERROR EXIT
>
>
>  ***************************************************************************
> *******************************************************
> wrabsf: Error in writing to file T1100023226.TMP (unit 11), 8192 words at
> word offset 268431360
>
>  ERROR EXIT
>
>  RECURSIVE CALL OF ERROR HANDLER, FILE INFORMATION MAY BE LOST
>
>  EMERGENCY STOP
>
>
> Could anybody please help me with this calculation? I cannot understand
> where error could be hidden.
>
> Thank you very much in advance.
>
> Sincerely,
> Aleksey Kuznetsov.