Subject: MP2 Freq problems with G98

From: uccatvm <[email-masked]>
Date: Wed, 1 May 2002 12:51:40 +0100 (BST)

Hi CCL'ers,

I have problems computing MP2 frequencies of a moderately large molecule 
(285 basis functions, 29 atoms) with Gaussian 98. I start the calculation 
> from the geometry optimised with MP2 and the same basis set (DZP with 
more diffuse polarisation functions) as I want to use for the frequency 
calculation. The calculation crashes with the error message:

 Illegal file or unit passed to FileIO.

This happens in link l811.

I am using Gaussian 98 rev. A.9, compiled with PGI, on a 1.7 GHz P4 running
Red Hat Linux 7.2. 

I attach the end of the output file to this email (see below).

Could anybody tell me what goes wrong here? I split the rwf file in 9
1900Mb files. Could it be that another file is getting too large, or
is there another problem? (I don't see another file close to 2Gb in the
scratch directory.) 

Best wishes,

Tanja
--
  =====================================================================
     Tanja van Mourik                                                
     Royal Society University Research Fellow
     Chemistry Department 
     University College London    phone:    +44 (0)20-7679-4663      
     20 Gordon Street             e-mail:   work: [email-masked] 
     London WC1H 0AJ, UK                    home: [email-masked]     

     http://www.chem.ucl.ac.uk/people/vanmourik/index.html
  =====================================================================

 (Enter /progs/g98/l811.exe)
 Form MO integral derivatives with frozen-active canonical formalism.
 MOERI=1 MOERIx=1.
 MDV=   104857600.
 Discarding MO integrals.
 MO basis two electron integral derivatives will not be stored on disk.
 IAlg= 3 DoFC=T DoPWx=T Debug=F.
 Frozen-core window:  NFC=  13 NFV=   0.
             Reordered first order wavefunction length =    245266952
 In DefCFB: NBatch=  1, ICI= 49, ICA=226, LFMax= 21
             Large arrays: LIAPS=           0, LIARS=   357202944 words.
  In StABat: MaxSiz= 16 MinSiz=  5 NAtomB= 19
 Illegal file or unit passed to FileIO.
FileIO: IOper= 1 IFilNo(1)=     0 Len=      479808 IPos=           0 Q=       1263714704

 dumping /fiocom/, unit = 1 NFiles =    89 SizExt =    524288 WInBlk =       512
                   defal = T LstWrd =  1725890560 FType=2 FMxFil=10000

 Number           0          0          0          0          0          0         22         23
 Base       1388032    1379328    1837056    3024384  188689920  831878656   12291072   42191360
 End        1390592    1379840    2027520    4923392  189389824 1725890560   42190872  164824836
 End1       1390592    1379840    2027520    4923392  189389824 1725890560   42191360  164825088
 Wr Pntr    1388032    1379328    1837056    3024384  181561856  196220928   12291072   42191360
 Rd Pntr    1388032    1379328    1837056    3024384  181561856  196220928   12291072  164824836

 Number         501        502        503        507        508        511        514        515
 Base        143360     149504     584192     199168     716288     580096     910848     758784
 End         144360     171554     584382     369170     716303     583500     948798     910584
 End1        144384     172032     584704     369664     716800     583680     949248     910848
 Wr Pntr     143360     149504     584192     199168     716288     580096     910848     758784
 Rd Pntr     143360     149504     584192     199168     716288     580096     910848     758784

 Number         516        517        518        520        521        522        523        524

 Number         516        517        518        520        521        522        523        524
 Base        720384    1139200    1025024     718848    1147392    1339904    1147904    1390592
 End         758334    1147175    1138874     718853    1147427    1340454    1148454    1466217
 End1        758784    1147392    1139200     719360    1147904    1340928    1148928    1466368
 Wr Pntr     720384    1139200    1025024     718848    1147392    1339904    1147904    1390592
 Rd Pntr     720384    1139200    1025024     718848    1147392    1340179    1147904    1466217
 
 Number         526        528        530        532        534        536        538        545
 Base       1148928    1466368    1301504    1504768    1340928    1224704    1543168    1382400
 End        1224553    1504318    1339454    1542718    1378878    1262654    1581118    1382414
 End1       1224704    1504768    1339904    1543168    1379328    1263104    1581568    1382912
 Wr Pntr    1148928    1466368    1301504    1504768    1340928    1224704    1543168    1382400
 Rd Pntr    1148928    1466368    1301504    1504768    1340928    1224704    1543168    1382414
 
 Number         547        548        552        559        562        569        570        571
 Base       1381376    1581568     710144     713728     608768    1380352     369664    1263104
 End        1381900    1653618     710160     713729     710131    1380353     579664    1301054
 End1       1382400    1653760     710656     714240     710144    1380864     580096    1301504
 Wr Pntr    1381376    1581568     710144     713728     608768    1380352     369664    1263104
 Rd Pntr    1381376    1581568     710144     713728     608768    1380352     369664    1263104

 Number         575        577        580        581        582        583        584        585
 Base        584704     715264     713216     715776     714752     714240     716800    1383936
 End         608304     715289     713498     715920     715165     714255     716974    1387764
 End1        608768     715776     713728     716288     715264     714752     717312    1388032
 Wr Pntr     584704     715264     713216     715776     714752     714240     716800    1383936
 Rd Pntr     584704     715264     713216     715776     714752     714240     716800    1383936
 
 Number         588        589        590        591        592        593        594        596
 Base     168126976  164825088  171428864    2027520  189389824  192805376  174730752  178146304
 End      171428626  168126738  174730514    3024180  192805324  196220876  178146252  181561804
 End1     171428864  168126976  174730752    3024384  192805376  196220928  178146304  181561856
 Wr Pntr  168126976  164825088  171428864    2027520  189389824  192805376  174730752  178146304
 Rd Pntr  168126976  164825088  171428864    2027520  189389824  192805376  178146252  181561804
 
 Number         598        603        605        606        607        619        631        634
 Base        172032     719360     719872    1379840    1380864     717312    1653760    4923392
 End         172034     719361     719873    1380116    1381002     718637    1782862    5074642
 End1        172544     719872     720384    1380352    1381376     718848    1783296    5074944
 Wr Pntr     172032     719360     719872    1379840    1380864     717312    1653760    4923392
 Rd Pntr     172032     719360     719872    1379840    1380864     717312    1653760    4923392
 Number         651        656        657        658        670        674        685        694
 Base     205847040    1783296  196220928    5074944     711168     583680     949248    1382912
 End      212653290    1836773  205846788   12291072     712998     583802    1024873    1383436
 End1     212653568    1837056  205847040   12291072     713216     584192    1025024    1383936
 Wr Pntr  212653290    1783296  196220928    5074944     711168     583680     949248    1382912
 Rd Pntr  205847040    1783296  196220928    5074944     712998     583680     949248    1382912

 Number         698        989        991        992        993        994        995        996
 Base        710656     144384     147456     146944     142848      20480     142336      21504
 End         710743     146884     149097     146949     142948      20510     142346      21554
 End1        711168     146944     149504     147456     143360      20992     142848      22016
 Wr Pntr     710656     144384     147456     146944     142848      20480     142336      21504
 Rd Pntr     710656     144384     149097     146949     142948      20510     142346      21554

 Number         997        998        999       9994       9995       9996       9997       9998
 Base         22016      20992     172544  474675712  467547648  462734336  457921024  212653568
 End         142020      21042     198796  831878656  474675648  467547266  462733954  457920520
 End1        142336      21504     199168  831878656  474675712  467547648  462734336  457921024
 Wr Pntr      22016      20992     172544  677717502  474675648  467547266  462733954  457920520
 Rd Pntr     142020      21042     172545  481221307  468817728  462734336  457921024  212653568

 Number        9999
 Base     181561856
 End      188689856
 End1     188689920
 Wr Pntr  188689856
 Rd Pntr  188689856

 dumping /fiocom/, unit = 2 NFiles =    36 SizExt =         0 WInBlk =       512
                   defal = F LstWrd =     1688576 FType=2 FMxFil=10000

 Number           0          0          0          0          0          0          0        501
 Base         87189     491352     759741     859291     887773      84001    1194433     124057
 End         124057     531750     783341     886448     913682      87159    1688576     125057
 End1        124057     531750     783341     886448     913682      87159    1688576     125057
 Wr Pntr      87189     491352     759741     859291     887773      84001    1194433     124057
 Rd Pntr      87189     491352     759741     859291     887773      84001    1194433     124057

 Number         502        503        508        511        520        521        522        524
 Base        125057     913804      20480      22925     759719     783341      20545     340102
 End         147107     913994      20495      84001     759724     783376      21095     415727
 End1        147107     913994      20495      84001     759724     783376      21095     415727
 Wr Pntr     125057     913804      20480      22925     759719     783341      20545     340102
 Rd Pntr     125057     913804      20480      22925     759719     783341      20545     340102
 
 Number         526        545        552        562        569        575        584        585
 Base        415727     783376     759724     658356     759740     147107     531750     531924
 End         491352     783390     759740     759719     759741     340102     531924     535752
 End1        491352     783390     759740     759719     759741     340102     531924     535752
 Wr Pntr     415727     783376     759724     658356     759740     147107     531750     531924
 Rd Pntr     415727     783376     759724     658356     759740     147107     531750     531924
 
 Number         603        605        619        631        634        670        674        698
 Base        783390      87159     886448    1065331     914081      21095     913682     913994
 End         859291      87189     887773    1194433    1065331      22925     913804     914081
 End1        859291      87189     887773    1194433    1065331      22925     913804     914081
 Wr Pntr     783390      87159     886448    1065331     914081      21095     913682     913994
 Rd Pntr     783390      87159     886448    1065331     914081      21095     913682     913994
 
 Number         989        993        997        998
 Base        535752     538252     538352      20495
 End         538252     538352     658356      20545
 End1        538252     538352     658356      20545
 Wr Pntr     535752     538252     538352      20495
 Rd Pntr     535752     538252     538352      20495

 dumping /fiocom/, unit = 3 NFiles =     1 SizExt =    524288 WInBlk =       512
                   defal = T LstWrd =       65536 FType=2 FMxFil=10000

 Number           0
 Base         20480
 End          65536     
 End1         65536     
 Wr Pntr      20480     
 Rd Pntr      20480     
 Error termination in NtrErr:
 NtrErr Called from FileIO.