[molpro-user] problem occurs in readw

hstringf at purdue.edu hstringf at purdue.edu
Fri Feb 22 15:24:44 GMT 2013


Hello,

I'm having a bit of trouble figuring out why this error is occurring:

 Convergence thresholds:  THRVAR = 1.00D-08  THRDEN = 3.22D-06

 CCSD(T)     terms to be evaluated (factor= 1.000)


 Number of core orbitals:          21 (  21 )
 Number of closed-shell orbitals:  59 (  59 )
 Number of active  orbitals:        1 (   1 )
 Number of external orbitals:     255 ( 255 )

 Memory could be reduced to 2627.55 Mwords without degradation in triples

 Number of N-1 electron functions:             119
 Number of N-2 electron functions:            7021
 Number of singly external CSFs:             30464
 Number of doubly external CSFs:         346523520
 Total number of CSFs:                   346553984

 Molecular orbitals read from record     2100.2  Type=RHF/CANONICAL (state 1.1)

 ERROR READING        32768 WORDS AT OFFSET  923886080. FROM FILE 7  IMPLEMENTATION=df    FILE HANDLE=  1029  IERR=******

 Records on file 7

 IREC   NAME  TYPE        OFFSET    LENGTH   IMPLEMENTATION   EXT   PREV   PARENT  MPP_STATE
   1    4200               4096.116451840.         df          0      0      0      0
   2    4201          116455936.112570112.         df          0      0      0      0
   3    4202          229026048.232903680.         df          0      0      0      0
   4    4203          461929728.116451840.         df          0      0      0      0
   5    4204          578381568.112570112.         df          0      0      0      0
   6    4205          690951680.232903680.         df          0      0      0      0
   7    4100          923855360.    15360.         df          0      0      0      0
   8    4101          923870720.    15360.         df          0      0      0      0
   9    9229          923886080.207214560.         df          0      0      0      1
 
 ? Error
 ? I/O error
 ? The problem occurs in readw

 GLOBAL ERROR fehler on processor   0    

Is this enough of the .out file to help you?  Could you offer me any advice on what might be wrong/how to fix? 

Thank you immensely.
Hannah



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