From: Mayne, Christopher G (cmayne2_at_illinois.edu)
Date: Tue Feb 25 2014 - 17:08:14 CST

Masimiliano,

Did you modify the Route section of the Gaussian settings?

This error sounds very much like an error that occurs when computing QM quantities for large molecules. The default route section should contain the "Geom=PrintInputOrient" option, which has resolved this error in the past.

Regards,
Christopher Mayne

On Feb 25, 2014, at 4:18 PM, Massimiliano Porrini wrote:

Dear all,

I am experiencing some problems with the valuable ffTK of VMD version 1.9.2a35 .

I could very smoothly reach the step of QM interaction with water molecules.

Indeed, I generated the Gaussian input files for the interaction with the
water molecule, then I ran G09 with them and I successfully obtained
the related log files.

But, in the TAB named "Water Int.", if I try to upload these log
files to check the optimised geometry, the following error message pops up:

Couldn't read 'Input orientation'!

And in the TkConsole the following lines appear (for each .log file I attempted
to upload):

Reading internal coordinates from 'Initial Parameters'.
No 'Initial Parameters' section found!
No cartesian coordinates given in Z-matrix.
Reading 'Input Orientation'.

Besides, in the end, the following message shows up:

list element in quotes followed by "," instead of space
list element in quotes followed by "," instead of space
    while executing
"lindex $line 0"
    (procedure "::QMtool::read_gaussian_log" line 154)
    invoked from within
"::QMtool::read_gaussian_log $logfile $molId"
    ("foreach" body line 5)
    invoked from within
"foreach logfile $::ForceFieldToolKit::gui::gzmLOGfiles {
                    set molId [mol new]
                    ::QMtool::use_vmd_molecule $molId..."
    invoked from within
".fftk_gui.hlf.nb.genzmat.run.loadLOG invoke "
    invoked from within
".fftk_gui.hlf.nb.genzmat.run.loadLOG instate {pressed !disabled} { .fftk_gui.hlf.nb.genzmat.run.loadLOG state !pressed; .fftk_gui.hlf.nb.genzmat.run.l..."
    (command bound to event)

However, if I try to skip this step (which is supposed to be just a visualization check of
the optimised geometries with water) and I use the G09 log files for the Charge Optimisation
step, I get the following error:

atomselect set: 0 data items doesn't match 1 selected atoms.
atomselect set: 0 data items doesn't match 1 selected atoms.
    while executing
"$temp set x [lindex [lindex $molCoords $i] 0]"
    (procedure "::ForceFieldToolKit::ChargeOpt::optimize" line 187)
    invoked from within
"::ForceFieldToolKit::ChargeOpt::optimize"
    (procedure "::ForceFieldToolKit::gui::coptRunOpt" line 55)
    invoked from within
"::ForceFieldToolKit::gui::coptRunOpt "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt invoke "
    invoked from within
".fftk_gui.hlf.nb.chargeopt.runOpt instate {pressed !disabled} { .fftk_gui.hlf.nb.chargeopt.runOpt state !pressed; .fftk_gui.hlf.nb.chargeopt.runOpt in..."
    (command bound to event)

And in the TkConsole:

Error termination request processed by link 9999.
No mulliken charges found.
No mulliken charges found.
Optimization completed. -- Stationary point found.
Optimization completed. -- Stationary point found.
***
No mulliken charges found.
Error termination via Lnk1e in /r1/software/g09revD01_nehalem/g09/l1.exe at Tue Feb 25 10:25:16 2014.

Has anybody already encountered and hopefully got this(these) issue(s)
sorted out?

Best wishes,

PS If necessary, I might also send off list the "debugging log file" I obtained from this last step.

--
Dr Massimiliano Porrini
Institut Européen de Chimie et Biologie (IECB)
CNRS UMR 5248 Chimie et Biologie des Membranes et des Nano-objets (CBMN)
2, rue Robert Escarpit
33607 Pessac Cedex
France
http://www.iecb.u-bordeaux.fr/
Emails: m.porrini_at_iecb.u-bordeaux.fr<mailto:m.porrini_at_iecb.u-bordeaux.fr>
            M.porrini_at_ed.ac.uk<mailto:M.porrini_at_ed.ac.uk>
            maxp_at_iesl.forth.gr<mailto:maxp_at_iesl.forth.gr>
            mozz76_at_gmail.com<mailto:mozz76_at_gmail.com>