On February 25, 2011 at 1:14 AM Txema Mercero <[email protected]> wrote:
> > # HF/6-31G OPT FREQ ^M ^M ARGUSLAB-GENERAT
>
> Could be related to the ^M ^M characters? This sometimes happens when
> you transfer files form windows to linux.
> You may try "dos2unix"
>
> On Thu, Feb 24, 2011 at 8:07 PM, Sergio Manzetti
> <[email protected]> wrote:
> > No. It contains a charged Gandolinium ion in the middle of a buckyball.
> >
> >
> >
> > On Fri, Feb 25, 2011 at 2:59 AM, TJ Mustard <[email protected]> wrote:
> >>
> >> On February 24, 2011 at 10:29 AM Sergio Manzetti
> >> <[email protected]> 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
> >>
> > # HF/6-31G OPT FREQ ^M ^M ARGUSLAB-GENERAT
>
> Could be related to the ^M ^M characters? This sometimes happens when
> you transfer files form windows to linux.
> You may try "dos2unix"
>
> On Thu, Feb 24, 2011 at 8:07 PM, Sergio Manzetti
> <[email protected]> wrote:
> > No. It contains a charged Gandolinium ion in the middle of a buckyball.
> >
> >
> >
> > On Fri, Feb 25, 2011 at 2:59 AM, TJ Mustard <[email protected]> wrote:
> >>
> >> On February 24, 2011 at 10:29 AM Sergio Manzetti
> >> <[email protected]> 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 don't have a charge though. You have 0 charge and a triplet.
TJ Mustard
> >> 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: [email protected]
> >>
> >> --
> >> gmx-users mailing list [email protected]
> >> 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 [email protected].
> >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> >
> > --
> > gmx-users mailing list [email protected]
> > http://lists.gromacs.org/mailman/listinfo/gmx-users
> > Please search the archive at
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> > www interface or send it to [email protected].
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> >
> --
> gmx-users mailing list [email protected]
> 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 [email protected].
> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
>
> >>
> >>
> >>
> >> 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: [email protected]
> >>
> >> --
> >> gmx-users mailing list [email protected]
> >> 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 [email protected].
> >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> >
> > --
> > gmx-users mailing list [email protected]
> > 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 [email protected].
> > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
> >
> --
> gmx-users mailing list [email protected]
> 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 [email protected].
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>
TJ Mustard
Email: [email protected]
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
