Hi

I am trying to do some ZORA NMR calculations. These work fine on some
molecules, but I have encountered the following error on a larger molecule
BEFORE the NMR part of the calculation starts. So, it seems that the error is
not associated with calculation NMR shieldings. Any ideas on what is causing
this? Is it a memory issue?

Thanks in advance,
Dave Bryce

                                            ***************************
                                            * C O M P U T A T I O N *
                                            ***************************

 ===================================================
 Numerical Integration : Atomic Polyhedra (Te Velde) *** (parameters, tests)
 ***
 ===================================================

 General Accuracy Parameter : 5.00

 Symmetry used in the points section: NOSYM

 Summary of the Symmetry Unique Points:
 --------------------------------------
    Nr. of used Symmetry Operators 1

    Points in the Atomic Spheres 30454
    Points in the Atomic Polyhedra 210845
    Points in the Outer Region 15183
    ----------------------------------------------------
    Total 256482

    Sum of Weights 138146.261209

 Total nr. of points: 256482
 Nr. of blocks: 4008
 Block length: 64
 Nr. of dummy points: 30

 Test of Precision of the Numerical Integration Grid
 ===================================================

 Integral of the Total Core Density: 0.00000000000000
 *****************************************************************************
**

 ADF EXIT called
  CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203)

 *****************************************************************************
**
 *****************************************************************************
**

                             A D F E X I T
 pp info: terminating timer Ptba.ptbas p
 pp info: terminating timer Ptba.ptbas
  CIO_ERROR cio_llwrite: lseek failed (TAPE10,fd=6,rec=524203)

 Current Execution Stack has 3 elements
 Last to be Executed : ADF

 Stack of Active SubPrograms:
 ----------------------------
 PTBAS
 AMOL
 ADF

 *****************************************************************************
**

 ADF EXIT called
  CIO_ERROR cio_llwrite: lseek failed (TAPE11,fd=12,rec=1)

 *****************************************************************************
**
 RECURRENT ENTRY EXIT00
  CIO_ERROR cio_llwrite: lseek failed (TAPE11,fd=12,rec=1)
Received on 2001-12-08 00:20:59