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.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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> http://lists.ambermd.org/mailman/listinfo/amber
>
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Received on Mon Sep 14 2009 - 12:08:15 PDT
