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dihedral scan with the use of dlc's, structure deformation at the first step

Slava
svkohut@yahoo.com

Dear Firefly users,
I've encountered a strange problem (never happened to me before). When scanning a dihedral, Firefly strongly distorts the structure given in an input that leads to a somehow different structure at the first optimization step. Sometimes Firefly even crashes due to too high rms gradient (not the case of the input below).I used all the keywords as I do it usually so I can't find any reasonable explanation for that. Here is my input:

$contrl scftyp=rhf nzvar=72 runtyp=rsurface dfttyp=b3lyp1 exetyp=run $end
$contrl maxit=300 icharg=+1 $end
$system mwords=140 timlim=9999 $end
$basis gbasis=N31 ngauss=6 diffsp=.t. ndfunc=1 $end
$scf dirscf=.t. $end
$statpt opttol=3d-4 nstep=100 method=gdiis noreg=5 itbmat=100 $end
$surf disp1=20 orig1=-60 ndisp1=6 reuse=.t. $end
$p2p p2p=.t. dlb=.t. $end
$zmat ifdmod=1 dlc=.t. auto=.t. autofv=.t. ifzmat(1)=3,8,7,6,20
scan=.t. irzmat(1)=3,8,7,6,5 3,8,7,6,21 $end
!et-top torsion scan 6-31G+(d)
$DATA
C7NH18
C1
NITROGEN    7.0      0.482262610        -1.214343009         1.419256002
CARBON      6.0      0.566135455        -2.668202094         1.802401854
CARBON      6.0      1.719246293        -0.513819772         1.910843957
CARBON      6.0     -0.729490766        -0.611284399         2.075265549
CARBON      6.0      0.376567780        -1.132958155        -0.109111624
CARBON      6.0      0.278358777         0.263045719        -0.711825722
CARBON      6.0      0.186039693         0.170963809        -2.246579440
CARBON      6.0      0.085742058         1.548277758        -2.905435540
HYDROGEN    1.0     -0.332112839        -3.177852085         1.458774727
HYDROGEN    1.0      0.644815875        -2.744184812         2.885534159
HYDROGEN    1.0      1.445358497        -3.107258938         1.334645505
HYDROGEN    1.0      1.643845430         0.548336553         1.695306352
HYDROGEN    1.0      2.587387416        -0.937437690         1.408764172
HYDROGEN    1.0      1.801289836        -0.665987351         2.985777956
HYDROGEN    1.0     -0.763320209         0.453575558         1.863288386
HYDROGEN    1.0     -0.658533728        -0.769623246         3.150025630
HYDROGEN    1.0     -1.621141669        -1.100258491         1.686386252
HYDROGEN    1.0     -0.502837688        -1.725158427        -0.369026135
HYDROGEN    1.0      1.258415674        -1.653470941        -0.487176134
HYDROGEN    1.0      1.153326681         0.864196645        -0.449737484
HYDROGEN    1.0     -0.605750785         0.786921395        -0.338411038
HYDROGEN    1.0     -0.685983854        -0.431945097        -2.521679575
HYDROGEN    1.0      1.065203446        -0.357090666        -2.630815837
HYDROGEN    1.0      0.020021497         1.449438576        -3.990119106
HYDROGEN    1.0      0.961798067         2.161860322        -2.679676809
HYDROGEN    1.0     -0.802393547         2.087714837        -2.566005055
$END

What's wrong with my input? Any suggestions would greatly appreciated.

Regards, Slava

p.s. How can I attach a file? I didn't find this option while submitting the message.

[ This message was edited on Sun Feb 27 '11 at 2:12pm by the author ]

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