AMBER Archive (2009)

Subject: Re: [AMBER] R.E.D. : Gaussian Error

From: manoj singh (mks.amber_at_gmail.com)
Date: Mon Sep 07 2009 - 00:46:54 CDT

Thanks For your reply,
I was suspecting the convergence problem and therefore running it again
with "MaxCyc=100".

Sincerely,

On Mon, Sep 7, 2009 at 1:07 AM, FyD <fyd_at_q4md-forcefieldtools.org> wrote:

> Dear manoj singh,
>
> ok this additional message does not help.
> I checked on a model structure & I was able to reproduce your error
> message.
> I wonder if the job did not converge because the number of steps exceeded.
>
> Could you check if you find in your Gaussian log file:
>
> Optimization stopped.
> or
> -- Number of steps exceeded, NStep= Your-value
>
> grep "Optimization stopped" your Gaussian.log
> grep "Number of steps exceeded" your Gaussian.log
>
> If so, you need to restart your optimization job using the best set of
> coordinates (Standard orientation) generated during the optimization process
> (the best set is not always the last one).
>
> regards, Francois
>
>
>
> Dear Francois,
>> The last 100 lines of output are
>>
>> 13 H 0.129737
>> 14 H 0.135303
>> 15 C 0.934107
>> 16 O -0.913020
>> 17 O -0.860524
>> 18 H 0.423584
>> 19 N -0.674473
>> 20 C -0.070434
>> 21 H 0.152999
>> 22 H 0.129947
>> 23 C -0.044631
>> 24 H 0.189984
>> 25 C -0.335606
>> 26 H 0.141633
>> 27 H 0.186338
>> 28 C -0.337741
>> 29 H 0.171634
>> 30 H 0.127896
>> 31 C 0.768715
>> 32 O -0.688328
>> 33 N -0.814085
>> 34 H 0.482813
>> 35 C -0.248368
>> 36 H 0.154056
>> 37 H 0.144847
>> 38 H 0.147514
>> Sum of Mulliken charges= -1.00000
>> Atomic charges with hydrogens summed into heavy atoms:
>> 1
>> 1 C -0.053860
>> 2 H 0.000000
>> 3 H 0.000000
>> 4 H 0.000000
>> 5 C 0.765697
>> 6 O -0.658077
>> 7 N -0.410580
>> 8 H 0.000000
>> 9 C 0.199541
>> 10 H 0.000000
>> 11 C -0.011578
>> 12 H 0.000000
>> 13 H 0.000000
>> 14 H 0.000000
>> 15 C 0.934107
>> 16 O -0.913020
>> 17 O -0.436940
>> 18 H 0.000000
>> 19 N -0.674473
>> 20 C 0.212511
>> 21 H 0.000000
>> 22 H 0.000000
>> 23 C 0.145353
>> 24 H 0.000000
>> 25 C -0.007634
>> 26 H 0.000000
>> 27 H 0.000000
>> 28 C -0.038211
>> 29 H 0.000000
>> 30 H 0.000000
>> 31 C 0.768715
>> 32 O -0.688328
>> 33 N -0.331271
>> 34 H 0.000000
>> 35 C 0.198049
>> 36 H 0.000000
>> 37 H 0.000000
>> 38 H 0.000000
>> Sum of Mulliken charges= -1.00000
>> Electronic spatial extent (au): <R**2>= 5093.7635
>> Charge= -1.0000 electrons
>> Dipole moment (field-independent basis, Debye):
>> X= 2.6693 Y= 2.3273 Z= 2.3222 Tot= 4.2349
>> Quadrupole moment (field-independent basis, Debye-Ang):
>> XX= -149.2723 YY= -119.9052 ZZ= -122.6567
>> XY= 11.6046 XZ= 6.9523 YZ= 3.4659
>> Traceless Quadrupole moment (field-independent basis, Debye-Ang):
>> XX= -18.6609 YY= 10.7062 ZZ= 7.9547
>> XY= 11.6046 XZ= 6.9523 YZ= 3.4659
>> Octapole moment (field-independent basis, Debye-Ang**2):
>> XXX= 64.9221 YYY= 1.0051 ZZZ= 25.4928 XYY= 5.4251
>> XXY= -11.1007 XXZ= 73.4575 XZZ= -26.2535 YZZ= -0.6371
>> YYZ= -9.3419 XYZ= -20.0843
>> Hexadecapole moment (field-independent basis, Debye-Ang**3):
>> XXXX= -5014.6118 YYYY= -1643.6656 ZZZZ= -670.5042 XXXY= 192.2238
>> XXXZ= 67.7033 YYYX= 35.8627 YYYZ= 18.3293 ZZZX= 53.2060
>> ZZZY= -25.8903 XXYY= -1036.3082 XXZZ= -991.7776 YYZZ= -389.3979
>> XXYZ= 10.5978 YYXZ= 2.8774 ZZXY= 17.1931
>> N-N= 1.498611543461D+03 E-N=-5.108901903167D+03 KE= 8.898672113154D+02
>> No NMR shielding tensors so no spin-rotation constants.
>> Leave Link 601 at Sun Sep 6 10:23:58 2009, MaxMem= 33554432 cpu:
>> 0.8
>> (Enter /usr/local/GAUSSIAN_03//g03/l9999.exe)
>>
>>
>> REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS,
>> PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH.
>> LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850
>> Error termination request processed by link 9999.
>> Error termination via Lnk1e in /usr/local/GAUSSIAN_03//g03/l9999.exe at
>> Sun
>> Sep 6 10:23:59 2009.
>> Job cpu time: 0 days 8 hours 4 minutes 2.9 seconds.
>> File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 13
>> Scr= 1
>>
>>
>> On Sun, Sep 6, 2009 at 3:41 PM, FyD <fyd_at_q4md-forcefieldtools.org> wrote:
>>
>> Dear manoj singh,
>>>
>>> Sorry I do not understand this error message: is it too short ?
>>>
>>> May I ask you to send a longer description of the end of the gaussian
>>> output ?
>>>
>>> tail -n 100 your-gaussian.log
>>>
>>> Moreover, is your structure organic or is it a metal complex ?
>>>
>>> regards, Francois
>>>
>>>
>>> I want to derive parameter for some backbone modification with the help
>>> of
>>>
>>>> R.E.D. While optimizing the structure using gaussian, I am getting
>>>> following
>>>> error
>>>>
>>>>
>>>> ------------------------
>>>>
>>>> N-N= 1.498611543461D+03 E-N=-5.108901903167D+03 KE= 8.898672113154D+02
>>>> No NMR shielding tensors so no spin-rotation constants.
>>>>
>>>>
>>> => I do not think this is an error message...
>>>
>>> Leave Link 601 at Sun Sep 6 10:23:58 2009, MaxMem= 33554432 cpu: 0.8
>>>
>>>> (Enter /usr/local/GAUSSIAN_03//g03/l9999.exe)
>>>>
>>>>
>>>> REFRAIN FROM ILLUSIONS, INSIST ON WORK AND NOT WORDS,
>>>> PATIENTLY SEEK DIVINE AND SCIENTIFIC TRUTH.
>>>> LAST WORDS OF MARIA MENDELEEVA TO HER SON DMITRI, C. 1850
>>>> Error termination request processed by link 9999.
>>>> Error termination via Lnk1e in /usr/local/GAUSSIAN_03//g03/l9999.exe at
>>>> Sun
>>>> Sep 6 10:23:59 2009.
>>>> Job cpu time: 0 days 8 hours 4 minutes 2.9 seconds.
>>>> File lengths (MBytes): RWF= 291 Int= 0 D2E= 0 Chk= 13
>>>> Scr= 1
>>>> ------------------------
>>>>
>>>> I will be very thankful for any suggestion.
>>>>
>>>> Sincerely,
>>>>
>>>>
>>>
>>>
>>> _______________________________________________
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>>>
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>>
>>
>
>
> F.-Y. Dupradeau
> ---
> http://q4md-forcefieldtools.org/FyD/
>
>
>
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