[gmx-users] GAUSSIAN Error message

Fri Feb 25 10:14:06 CET 2011

>  # 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
<sergio.manzetti at vestforsk.no> 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 <mustardt at onid.orst.edu> wrote:
>>
>> On February 24, 2011 at 10:29 AM Sergio Manzetti
>> <sergio.manzetti at 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: mustardt at onid.orst.edu
>>
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