Since this is a gaussian related question why do you ask it at the gromacs user list?
Anyway, the problem you have is that you have inserted a space between the 6-31 and G in the basisset specification. Gaussian has been kind enough to tell you this (see the ' in the second line of the error). Gerrit On 24 Feb 2011, at 20:10, gmx-users-requ...@gromacs.org wrote: > Send gmx-users mailing list submissions to > gmx-users@gromacs.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://lists.gromacs.org/mailman/listinfo/gmx-users > or, via email, send a message with subject or body 'help' to > gmx-users-requ...@gromacs.org > > You can reach the person managing the list at > gmx-users-ow...@gromacs.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of gmx-users digest..." > > > Today's Topics: > > 1. GAUSSIAN Error message (Sergio Manzetti) > 2. Re: GAUSSIAN Error message (TJ Mustard) > 3. Re: GAUSSIAN Error message (Sergio Manzetti) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 25 Feb 2011 02:29:42 +0800 > From: Sergio Manzetti <sergio.manze...@vestforsk.no> > Subject: [gmx-users] GAUSSIAN Error message > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: > <AANLkTimePu8g3mDBY=7ui0g1arygrvnkzhmd2mpgj...@mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > Hello, I am getting an unknown error message in the submission of the G03 > file: > > QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > # HF/6-31G OPT FREQ ^M ^M ARGUSLAB-GENERAT > ' > Last state="GCL" > TCursr= 909 LCursr= 20 > Error termination via Lnk1e in Gaussian64/g03/l1.exe at Thu Feb 24 19:26:31 > 2011. > Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds. > File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 > Scr= 1 > > > The submission file is prepared in Argus Lab and looks as follows: > > %chk=BuckyBall.chk > # HF/6-31G Opt Freq > > ArgusLab-generated input file for BuckyBall > > 0 3 > C -0.677394 -0.928398 -3.166238 > C 0.672998 -0.928446 -3.166308 > C 1.090287 0.355662 -3.166349 > C -0.002252 1.149252 -3.166236 > C -1.094761 0.355692 -3.166308 > C -2.207300 0.717126 -2.443529 > C -1.364869 -1.874482 -2.443334 > C 1.360544 -1.874612 -2.443455 > C 2.202769 0.717064 -2.443539 > C -0.002273 2.318671 -2.443310 > C 2.453119 -1.519766 -1.733636 > C 2.878066 -0.212169 -1.733664 > C 2.202696 1.865587 -1.733573 > C 1.090185 2.673574 -1.733478 > C -1.094750 2.673602 -1.733477 > C -2.207294 1.865663 -1.733587 > C -2.882593 -0.212075 -1.733651 > C -2.457472 -1.519622 -1.733552 > C -0.689644 -2.803573 -1.733436 > C 0.685341 -2.803673 -1.733490 > C -1.364814 -3.022879 -0.584899 > C -2.457440 -2.229447 -0.584919 > C 1.360538 -3.023080 -0.584938 > C 2.453142 -2.229641 -0.584965 > C 3.295442 0.362133 -0.584991 > C 2.877991 1.646286 -0.584972 > C 0.672881 3.247762 -0.584900 > C -0.677441 3.247772 -0.584900 > C -2.882669 1.646412 -0.584987 > C -3.300125 0.362235 -0.584997 > C -0.677324 -3.246244 0.584596 > C 0.673012 -3.246356 0.584600 > C 2.878165 -1.644929 0.584675 > C 3.295525 -0.360730 0.584685 > C 2.453028 2.231040 0.584637 > C 1.360422 3.024522 0.584617 > C -2.457644 2.231133 0.584645 > C -1.364978 3.024550 0.584620 > C -2.882566 -1.644798 0.584681 > C -3.300136 -0.360638 0.584699 > C 1.090333 -2.672223 1.733208 > C 2.202882 -1.864245 1.733311 > C -2.207252 -1.864123 1.733266 > C -1.094677 -2.672115 1.733166 > C -2.882710 0.213674 1.733376 > C -2.457667 1.521287 1.733309 > C -0.689778 2.805232 1.733169 > C 0.685256 2.805226 1.733176 > C 2.878158 0.213598 1.733360 > C 2.453109 1.521217 1.733301 > C -0.002190 -2.317221 2.442969 > C -2.207307 -0.715570 2.443173 > C -1.364994 1.876105 2.443040 > C 1.360490 1.876086 2.443059 > C 2.202875 -0.715646 2.443217 > C -0.677428 0.929925 3.165780 > C 0.672958 0.929915 3.165806 > C 1.090307 -0.354191 3.165883 > C -0.002209 -1.147744 3.165767 > C -1.094738 -0.354156 3.165831 > Gd -0.004870 0.001706 -0.000166 > > --Link1-- > %chk=BuckyBall.chk > # HF/6-31G Opt Freq Cube=(orbitals) > Geom=AllCheck Guess=(Read,Only) > > BuckyBall_orbitals.cub > 212 213 > > --Link1-- > %chk=BuckyBall.chk > # HF/6-31G Opt Freq Cube=(density) > Geom=AllCheck Guess=(Read,Only) > > BuckyBall_density.cub > > --Link1-- > %chk=BuckyBall.chk > # HF/6-31G Opt Freq Cube=(spin) > Geom=AllCheck Guess=(Read,Only) > > BuckyBall_spin.cub > > --Link1-- > %chk=BuckyBall.chk > # HF/6-31G Opt Freq Cube=(potential) > Geom=AllCheck Guess=(Read,Only) > > BuckyBall_potential.cub > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://lists.gromacs.org/pipermail/gmx-users/attachments/20110225/ea18ba7c/attachment-0001.html > > ------------------------------ > > Message: 2 > Date: Thu, 24 Feb 2011 10:59:28 -0800 (PST) > From: TJ Mustard <musta...@onid.orst.edu> > Subject: Re: [gmx-users] GAUSSIAN Error message > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: > > <931810208.46098.1298573968691.javamail.open-xcha...@oxusgw02.lxa.perfora.net> > > Content-Type: text/plain; charset="us-ascii" > > An HTML attachment was scrubbed... > URL: > http://lists.gromacs.org/pipermail/gmx-users/attachments/20110224/34350756/attachment-0001.html > > ------------------------------ > > Message: 3 > Date: Fri, 25 Feb 2011 03:07:07 +0800 > From: Sergio Manzetti <sergio.manze...@vestforsk.no> > Subject: Re: [gmx-users] GAUSSIAN Error message > To: Discussion list for GROMACS users <gmx-users@gromacs.org> > Message-ID: > <aanlktimzoqeu+de6sbzhu+bkwzgrve2f9-8-khpxv...@mail.gmail.com> > Content-Type: text/plain; charset="iso-8859-1" > > No. It contains a charged Gandolinium ion in the middle of a buckyball. > > > > On Fri, Feb 25, 2011 at 2:59 AM, TJ Mustard <musta...@onid.orst.edu> wrote: > >> >> On February 24, 2011 at 10:29 AM Sergio Manzetti < >> sergio.manze...@vestforsk.no> wrote: >> >> Hello, I am getting an unknown error message in the submission of the G03 >> file: >> >> QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. >> # HF/6-31G OPT FREQ ^M ^M ARGUSLAB-GENERAT >> ' >> Last state="GCL" >> TCursr= 909 LCursr= 20 >> Error termination via Lnk1e in Gaussian64/g03/l1.exe at Thu Feb 24 >> 19:26:31 2011. >> Job cpu time: 0 days 0 hours 0 minutes 0.1 seconds. >> File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 >> Scr= 1 >> >> >> The submission file is prepared in Argus Lab and looks as follows: >> >> %chk=BuckyBall.chk >> # HF/6-31G Opt Freq >> >> ArgusLab-generated input file for BuckyBall >> >> 0 3 >> >> >> You have a no charge triplet? Is this a carbene? >> >> >> >> >> TJ Mustard >> >> C -0.677394 -0.928398 -3.166238 C 0.672998 -0.928446 >> -3.166308 >> C 1.090287 0.355662 -3.166349 >> C -0.002252 1.149252 -3.166236 >> C -1.094761 0.355692 -3.166308 >> C -2.207300 0.717126 -2.443529 >> C -1.364869 -1.874482 -2.443334 >> C 1.360544 -1.874612 -2.443455 >> C 2.202769 0.717064 -2.443539 >> C -0.002273 2.318671 -2.443310 >> C 2.453119 -1.519766 -1.733636 >> C 2.878066 -0.212169 -1.733664 >> C 2.202696 1.865587 -1.733573 >> C 1.090185 2.673574 -1.733478 >> C -1.094750 2.673602 -1.733477 >> C -2.207294 1.865663 -1.733587 >> C -2.882593 -0.212075 -1.733651 >> C -2.457472 -1.519622 -1.733552 >> C -0.689644 -2.803573 -1.733436 >> C 0.685341 -2.803673 -1.733490 >> C -1.364814 -3.022879 -0.584899 >> C -2.457440 -2.229447 -0.584919 >> C 1.360538 -3.023080 -0.584938 >> C 2.453142 -2.229641 -0.584965 >> C 3.295442 0.362133 -0.584991 >> C 2.877991 1.646286 -0.584972 >> C 0.672881 3.247762 -0.584900 >> C -0.677441 3.247772 -0.584900 >> C -2.882669 1.646412 -0.584987 >> C -3.300125 0.362235 -0.584997 >> C -0.677324 -3.246244 0.584596 >> C 0.673012 -3.246356 0.584600 >> C 2.878165 -1.644929 0.584675 >> C 3.295525 -0.360730 0.584685 >> C 2.453028 2.231040 0.584637 >> C 1.360422 3.024522 0.584617 >> C -2.457644 2.231133 0.584645 >> C -1.364978 3.024550 0.584620 >> C -2.882566 -1.644798 0.584681 >> C -3.300136 -0.360638 0.584699 >> C 1.090333 -2.672223 1.733208 >> C 2.202882 -1.864245 1.733311 >> C -2.207252 -1.864123 1.733266 >> C -1.094677 -2.672115 1.733166 >> C -2.882710 0.213674 1.733376 >> C -2.457667 1.521287 1.733309 >> C -0.689778 2.805232 1.733169 >> C 0.685256 2.805226 1.733176 >> C 2.878158 0.213598 1.733360 >> C 2.453109 1.521217 1.733301 >> C -0.002190 -2.317221 2.442969 >> C -2.207307 -0.715570 2.443173 >> C -1.364994 1.876105 2.443040 >> C 1.360490 1.876086 2.443059 >> C 2.202875 -0.715646 2.443217 >> C -0.677428 0.929925 3.165780 >> C 0.672958 0.929915 3.165806 >> C 1.090307 -0.354191 3.165883 >> C -0.002209 -1.147744 3.165767 >> C -1.094738 -0.354156 3.165831 >> Gd -0.004870 0.001706 -0.000166 >> >> --Link1-- >> %chk=BuckyBall.chk >> # HF/6-31G Opt Freq Cube=(orbitals) >> Geom=AllCheck Guess=(Read,Only) >> >> BuckyBall_orbitals.cub >> 212 213 >> >> --Link1-- >> %chk=BuckyBall.chk >> # HF/6-31G Opt Freq Cube=(density) >> Geom=AllCheck Guess=(Read,Only) >> >> BuckyBall_density.cub >> >> --Link1-- >> %chk=BuckyBall.chk >> # HF/6-31G Opt Freq Cube=(spin) >> Geom=AllCheck Guess=(Read,Only) >> >> BuckyBall_spin.cub >> >> --Link1-- >> %chk=BuckyBall.chk >> # HF/6-31G Opt Freq Cube=(potential) >> Geom=AllCheck Guess=(Read,Only) >> >> BuckyBall_potential.cub >> >> >> >> >> >> TJ Mustard >> Email: musta...@onid.orst.edu >> >> -- >> gmx-users mailing list gmx-users@gromacs.org >> http://lists.gromacs.org/mailman/listinfo/gmx-users >> Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >> Please don't post (un)subscribe requests to the list. Use the >> www interface or send it to gmx-users-requ...@gromacs.org. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> > -------------- next part -------------- > An HTML attachment was scrubbed... > URL: > http://lists.gromacs.org/pipermail/gmx-users/attachments/20110225/782f5c96/attachment.html > > ------------------------------ > > -- > gmx-users mailing list > gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > > End of gmx-users Digest, Vol 82, Issue 189 > ****************************************** -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? 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