CCL:G: G- Stop at L103
- From: xunlei ding <dingxunlei**gmail.com>
- Subject: CCL:G: G- Stop at L103
- Date: Sun, 15 Feb 2009 19:21:05 +0800
Sent to CCL by: xunlei ding [dingxunlei=-=gmail.com]
Dear Vjeran,
Thank you for you reply! I did as you suggested to add #p in the input file.
But no more useful information is found. The last lines of the output
file is like below.
--------------------------------------
SCF Done: E(UB+HF-LYP) = -867.687025251 A.U. after 4 cycles
Convg = 0.1821D-04 -V/T = 3.7743
S**2 = 2.1150
KE= 3.127575236482D+02 PE=-3.514928744192D+03 EE= 1.491749062734D+03
Annihilation of the first spin contaminant:
S**2 before annihilation 2.1150, after 2.0021
Leave Link 502 at Sun Feb 15 13:42:44 2009, MaxMem= 262144000 cpu: 59.4
(Enter /share/apps/gaussian/g03/l701.exe)
Compute integral first derivatives.
... and contract with generalized density number 0.
1 Symmetry operations used in ECPInt.
ECPInt: NShTT= 1653 NPrTT= 7123 LenC2= 1562 LenP2D= 5704.
LDataN: DoStor=F MaxTD1= 8 Len= 415
LDataN: DoStor=T MaxTD1= 8 Len= 415
Leave Link 701 at Sun Feb 15 13:42:47 2009, MaxMem= 262144000 cpu: 11.8
(Enter /share/apps/gaussian/g03/l702.exe)
L702 exits ... SP integral derivatives will be done elsewhere.
Leave Link 702 at Sun Feb 15 13:42:47 2009, MaxMem= 262144000 cpu: 0.0
(Enter /share/apps/gaussian/g03/l703.exe)
Compute integral first derivatives, UseDBF=F.
Integral derivatives from FoFDir, PRISM(SPDF).
Symmetry not used in FoFDir.
MinBra= 0 MaxBra= 3 Meth= 1.
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0.
Leave Link 703 at Sun Feb 15 13:43:04 2009, MaxMem= 262144000 cpu: 61.8
(Enter /share/apps/gaussian/g03/l716.exe)
Dipole =-1.94701626D+00 1.16055147D+00 8.53878103D-01
***** Axes restored to original set *****
-------------------------------------------------------------------
Center Atomic Forces (Hartrees/Bohr)
Number Number X Y Z
-------------------------------------------------------------------
1 8 0.000325302 -0.005154418 -0.003690741
2 26 -0.002860649 -0.001881006 -0.002204418
3 26 0.000116283 0.002988548 -0.001270068
4 26 -0.000765371 -0.004330111 0.001573275
5 26 0.008226724 0.005877568 0.001584660
6 26 -0.009761744 0.004207222 0.005216266
7 26 0.004719455 -0.001707803 -0.001208976
-------------------------------------------------------------------
Cartesian Forces: Max 0.009761744 RMS 0.004145189
Leave Link 716 at Sun Feb 15 13:43:04 2009, MaxMem= 262144000 cpu: 0.0
(Enter /share/apps/gaussian/g03/l103.exe)
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
--------------------------------------
Best regards,
Ding
2009/2/13 Vjeran Gomzi <vgomzi/a\irb.hr>:
> Perhaps some more information could be obtained using the #P keyword in the
> job route? If you already have done so and the output is as quoted, then
I'm
> afraid
> I can't help.
>
> Sincerely,
>
> Vjeran Gomzi, PhD
>
> DOCB/QOCG
> Rudjer Boskovic Institute
> Bijenicka c 54
> HR-10000 Zagreb
> CROATIA, Europe
>
> Qouting "xunlei ding dingxunlei#%#gmail.com"
<owner-chemistry/a\ccl.net>:
>
>>
>> Sent to CCL by: xunlei ding [dingxunlei###gmail.com]
>> Dear CCLers,
>>
>> Sometimes the G03 jobs halt at L103 and the last two lines of the
>> output file are
>> "
>>
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad"
>> and "Berny optimization.".
>> The jobs will not stop unless I kill them.
>> Does anybody know how to solve this problem?
>>
>> Best regards,
>> Ding>>
>>
>>
>
>
>
--