Alex Granovsky
gran@classic.chem.msu.su
for floppy molecules, it is much better to use nvib=2
I got all positive frequencies with the input file below.
The only important change is nvib.
$CONTRL RUNTYP=hessian SCFTYP=RHF ICHARG=0 maxit=200 $END $SYSTEM Mwords=30 mklnp=2 kdiag=0 nojac=1 $END $guess guess=huckel purify=.t. kdiag=0 $end $BASIS GBASIS=AM1 $END $SCF DIRSCF=.TRUE. FDIFF=.t. diis=.f. Soscf=.t. NCONV=8 $END $force nvib=2 $end $DATA Rodamina opt AM1 C1 C 6.0 1.718398 0.236480 -1.787635 C 6.0 1.207754 0.640150 -0.485017 C 6.0 3.025750 0.324898 -2.136774 C 6.0 2.200385 1.162957 0.433488 C 6.0 4.031488 0.845668 -1.199298 C 6.0 3.502525 1.263159 0.116277 C 6.0 -0.476627 -0.381107 -2.451496 C 6.0 -1.011187 -0.002074 -1.204475 O 8.0 0.866120 -0.268560 -2.766325 C 6.0 -0.120827 0.522147 -0.193239 C 6.0 -2.657236 -1.061698 -3.262206 C 6.0 -3.202010 -0.689409 -2.001071 C 6.0 -1.272032 -0.907229 -3.476461 C 6.0 -2.392742 -0.173848 -1.007864 N 7.0 5.296755 0.955615 -1.445448 N 7.0 -3.486032 -1.502909 -4.286109 C 6.0 -0.682116 0.948730 1.095300 C 6.0 -0.611287 0.156751 2.253010 C 6.0 -1.130812 0.633984 3.463843 C 6.0 -1.740714 1.884060 3.523345 C 6.0 -1.300128 2.206724 1.170418 C 6.0 -1.827026 2.669135 2.373542 C 6.0 -0.013642 -1.192549 2.237677 O 8.0 0.891222 -1.382879 3.251503 O 8.0 -0.242965 -2.140942 1.486737 C 6.0 1.528315 -2.660292 3.305054 H 1.0 3.357677 0.005379 -3.135657 H 1.0 1.834433 1.478627 1.425087 H 1.0 4.230667 1.665860 0.840123 H 1.0 -4.279366 -0.809974 -1.814110 H 1.0 -0.801154 -1.184530 -4.430198 H 1.0 -2.830137 0.105817 -0.035445 H 1.0 -3.039184 -1.995077 -5.024806 H 1.0 -4.361098 -1.878513 -4.002543 H 1.0 -1.044584 0.011335 4.368561 H 1.0 -2.149341 2.251173 4.476493 H 1.0 -1.361258 2.831235 0.265432 H 1.0 -2.307941 3.658223 2.415840 H 1.0 2.105457 -2.836943 2.365469 H 1.0 2.203311 -2.579412 4.192402 H 1.0 0.763943 -3.462852 3.441446 H 1.0 5.577245 0.652690 -2.354869 $END
>Enrico Chiavazza
>