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Ivonne
ivonne.253@gmail.com

I am working with quite big molecules.  I did optimization and everything was ok.  A normal optimization took 3 days.  However, I cannot complete the frequency calculation.  I tried first with runtype=hessian but the job is finished normally and not frequencies are calculated.  this run takes around 30 minutes.  I tried adding $force nvib=2, but the same situation is obtained.  Additionally, I tried freq seminumeric and running optimization followed by frequency calculation.  In the last one the optimization and job are finished, but the frequencies are not calculated.

Attached you can find one of the files I have run.  I am not sure what is the problem.  I would really appreciate if you can help me.

Best Regards,

Ivonne


INPUT CARD>$contrl runtyp=hessian dfttyp=b3pw91 $end                                      
INPUT CARD> $basis gbasis=N31 ngauss=6 ndfunc=1 $end                                      
INPUT CARD> $scf dirscf=.T. $end                                                          
INPUT CARD> $FORCE method=seminum $END                                                    
INPUT CARD> $statpt opttol=0.000001 nstep=1000 $end                                        
INPUT CARD> $contrl nzvar=1 $end                                                          
INPUT CARD> $SYSTEM MWORDS=200 timlim=525600 $END                                          
INPUT CARD> $data                                                                          
INPUT CARD> FREQUENCY CALCULATION CNT LOW TOLERANCE                                        
INPUT CARD>C1                                                                              
INPUT CARD>C 6       -0.691189533      3.480920032     -3.025148356                        
INPUT CARD>C 6        0.691189513      3.480920012     -3.025148364                        
INPUT CARD>C 6        3.098616661      1.733394425     -3.025104956                        
INPUT CARD>C 6        3.526215662      0.418818926     -3.025019987                        
INPUT CARD>C 6        2.605902733     -2.410284489     -3.025205521                        
INPUT CARD>C 6        1.487368832     -3.222665600     -3.024980235                        
INPUT CARD>C 6       -1.487368810     -3.222665593     -3.024980224                        
INPUT CARD>C 6       -2.605902711     -2.410284477     -3.025205513                        
INPUT CARD>C 6       -3.526215665      0.418818940     -3.025019989                        
INPUT CARD>C 6       -3.098616672      1.733394440     -3.025104954                        
INPUT CARD>C 6        1.411012491      3.186591599     -1.843334150                        
INPUT CARD>C 6        2.595652248      2.326641999     -1.843326383                        
INPUT CARD>C 6        3.468123073     -0.356999567     -1.843308262                        
INPUT CARD>C 6        3.015394119     -1.749008171     -1.843444723                        
INPUT CARD>C 6        0.731937205     -3.407056432     -1.843178360                        
INPUT CARD>C 6       -0.731937190     -3.407056429     -1.843178358                        
INPUT CARD>C 6       -3.015394111     -1.749008153     -1.843444722                        
INPUT CARD>C 6       -3.468123073     -0.356999550     -1.843308267                        
INPUT CARD>C 6       -2.595652261      2.326642013     -1.843326376                        
INPUT CARD>C 6       -1.411012509      3.186591613     -1.843334145                        
INPUT CARD>C 6       -0.712075641      3.332819825     -0.624202263                        
INPUT CARD>C 6        0.712075633      3.332819820     -0.624202265                        
INPUT CARD>C 6        2.951322894      1.707346634     -0.624174133                        
INPUT CARD>C 6        3.391374414      0.353060855     -0.624149968                        
INPUT CARD>C 6        2.535959012     -2.278259340     -0.624194578                        
INPUT CARD>C 6        1.383560257     -3.114900937     -0.624069338                        
INPUT CARD>C 6       -1.383560249     -3.114900921     -0.624069343                        
INPUT CARD>C 6       -2.535959002     -2.278259327     -0.624194585                        
INPUT CARD>C 6       -3.391374420      0.353060864     -0.624149967                        
INPUT CARD>C 6       -2.951322901      1.707346642     -0.624174129                        
INPUT CARD>C 6        1.383302439      3.114318727      0.628103176                        
INPUT CARD>C 6        2.535531608      2.277837211      0.628192659                        
INPUT CARD>C 6        3.390771840     -0.352979911      0.628113180                        
INPUT CARD>C 6        2.950777053     -1.707030685      0.628154974                        
INPUT CARD>C 6        0.711955870     -3.332175365      0.628249255                        
INPUT CARD>C 6       -0.711955869     -3.332175352      0.628249252                        
INPUT CARD>C 6       -2.950777055     -1.707030685      0.628154967                        
INPUT CARD>C 6       -3.390771843     -0.352979911      0.628113177                        
INPUT CARD>C 6       -2.535531604      2.277837220      0.628192664                        
INPUT CARD>C 6       -1.383302433      3.114318737      0.628103186                        
 200000000 WORDS OF MEMORY AVAILABLE

This job is executing on     1 unique host(s)
Minimum number of processes per host is:    2
Maximum number of processes per host is:    2

Creating thread pool to serve up to            128 threads.

Activating Call64 option.

Using 64-bit DGEMM by default.


Loading P2P interface library... loaded successfully (version 1.9).
Initializing global P2P interface... topology done.


    BASIS OPTIONS
    -------------
    GBASIS=N31          IGAUSS=       6      POLAR=POPLE  
    NDFUNC=       1     NFFUNC=       0     DIFFSP=       F
    NPFUNC=       0      DIFFS=       F


    RUN TITLE
    ---------
 FREQUENCY CALCULATION CNT LOW TOLERANCE                                        

THE POINT GROUP OF THE MOLECULE IS C1      
THE ORDER OF THE PRINCIPAL AXIS IS     0




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POINT   1           X           Y           Z (BOHR)    CHARGE
                0.000000    0.000000    0.003815        0.00 (A.U.)
        DX          DY          DZ         /D/  (DEBYE)
    0.000000   -0.000050   -0.001873    0.001873
...... END OF PROPERTY EVALUATION ......

                        TIMING STATISTICS ON NODE 0:
CPU        TIME:   STEP =      2.22 ,  TOTAL =     2448.9 SECONDS (   40.8 MIN)
WALL CLOCK TIME:   STEP =      2.24 ,  TOTAL =     2674.4 SECONDS (   44.6 MIN)
CPU UTILIZATION:   STEP =     98.98° TOTAL =      91.57SCBR> ......END OF NBO ANALYSIS......

                        TIMING STATISTICS ON NODE 0:
CPU        TIME:   STEP =      0.00 ,  TOTAL =     2448.9 SECONDS (   40.8 MIN)
WALL CLOCK TIME:   STEP =      0.00 ,  TOTAL =     2674.4 SECONDS (   44.6 MIN)
CPU UTILIZATION:   STEP =      0.00° TOTAL =      91.57SCP>                         NODE  0 I/O STATISTICS:
DATA READ TOTAL =      299.885 MB,  DATA WRITTEN TOTAL =      316.186 MB

                        OVERALL I/O STATISTICS:
DATA READ TOTAL =      299.957 MB,  DATA WRITTEN TOTAL =      316.186 MB


                        OVERALL  TIMING  STATISTICS:
GLOBAL CPU TIME ELAPSED      =      5026.7 SECONDS (    83.8 MIN)
NODE 0 WALL CLOCK TIME       =      2674.4 SECONDS (    44.6 MIN)
JOB CPU UTILIZATION:   TOTAL =    187.96°PER NODE AVERAGE =     93.98SCP>     8916581 WORDS OF    DYNAMIC MEMORY USED
   21323998 BYTES OF    HEAP MEMORY    USED,      117591 BYTES REMAIN IN USE
EXECUTION OF FIREFLY TERMINATED NORMALLY 10:10:42 19-AUG-2014  

This message contains the 13146 kb attachment [ C60H20-freq.out ] output file