Hello, Recently I have tried to convert gamess input and gamess output with obabel has just resulted in core dumps. Is there a way to turn on debugging to tell me where the issue might be? Whether reading or writing or both?
[bennion1@czvnc2 ATBJOBS]$ /usr/gapps/bbs/TOSS-3/bin/obabel -igamess 317358/1/qm.inp -osdf -O test 0 molecules converted [bennion1@czvnc2 ATBJOBS]$ /usr/gapps/bbs/TOSS-3/bin/obabel -igamess 317358/1/qm.out -osdf -O test Segmentation fault (core dumped) Setting errorlevel doesn't seem to produce any extra data. Thoughts? Below is an example input file. $CONTRL COORD=CART UNITS=ANGS SCFTYP=RHF RUNTYP=HESSIAN ICHARG=0 $END $DFT DFTTYP=B3LYP $END $SCF DIRSCF=.TRUE. $END $SYSTEM MWORDS=1000 MEMDDI=300 $END $BASIS GBASIS=N31 NGAUSS=6 NDFUNC=1 NPFUNC=0 $END $GUESS GUESS=HUCKEL $END $PCM SOLVNT=WATER $END $DATA B3LYP/6-31G* Implicit water Hessian Matrix C1 CL 17.0 5.81897 0.68396 -1.60480 C 6.0 5.74904 -0.61642 -0.40795 C 6.0 6.94558 -1.06767 0.14149 C 6.0 6.92898 -2.09108 1.08907 C 6.0 5.70875 -2.64825 1.47335 C 6.0 4.51088 -2.19765 0.92150 C 6.0 4.50638 -1.16989 -0.03809 N 7.0 3.33258 -0.69193 -0.65089 C 6.0 2.03768 -1.08147 -0.43881 O 8.0 1.67586 -1.90235 0.39884 C 6.0 1.01038 -0.44571 -1.38050 S 16.0 0.96564 1.39720 -1.42336 C 6.0 0.49250 1.82318 0.22717 S 16.0 1.36438 3.00812 1.11979 N 7.0 0.27984 2.89609 2.45581 N 7.0 -0.63235 2.02168 2.23323 C 6.0 -0.57586 1.40380 1.00671 C 6.0 -1.60453 0.38302 0.67770 C 6.0 -1.48612 -0.90623 1.22150 C 6.0 -2.43208 -1.89750 0.96936 C 6.0 -3.52077 -1.58905 0.15621 BR 35.0 -4.83255 -2.93951 -0.21730 C 6.0 -3.68625 -0.32018 -0.39644 C 6.0 -2.72517 0.65365 -0.12248 BR 35.0 -3.00625 2.40616 -0.85528 H 1.0 7.87914 -0.61427 -0.17509 H 1.0 7.86203 -2.44534 1.51696 H 1.0 5.68035 -3.44642 2.20976 H 1.0 3.56764 -2.63349 1.21684 H 1.0 3.47332 0.01511 -1.36431 H 1.0 1.22615 -0.71695 -2.42041 H 1.0 0.03135 -0.84373 -1.11913 H 1.0 -0.62018 -1.13853 1.83230 H 1.0 -2.31506 -2.88783 1.39495 H 1.0 -4.54374 -0.09105 -1.01737 $END Brian
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