CCL:G: Gaussian09 Error

Gadzikano, Robert,

It is hard for me to tell whether it is a memory or disk space error, but the job is definitely running out of resources during the calculation of force constants. Robert is right that you normally don't need to calculate forces at the beginning of a geometry optimization (the opt=calcfc keyword), however you will need to do a frequency calculation at the end (which will fail similarly with the resources you are allocating). The suggestion of doing the frequencies using a smaller basis is not sound: a vibrational analysis on a structure optimized at a different level of theory is meaningless, because the stationary point will be located at different places in coordinate space for different methods (in this case basis set size).

Regards,
Jamin


On Thu, Jul 29, 2010 at 12:09 PM, Robert McGibbon rmcgibbo[A]princeton.edu <owner-chemistry*ccl.net> wrote:
Gadzikano,

I'm not entirely sure what your problem is, as I've never seen that error. However, I would not recommend using the 'opt=calcfc' keyword. Computing the force constants at the beginning is very costly and could be where your error is coming. It might be preferable to use the force constants from a freq job with the 3-21G basis set as the initial guess Hessian instead - this can be done with the opt=readfc keyword.

Just my $0.02,
-robert


On Thu, Jul 29, 2010 at 4:40 AM, Gadzikano Munyuki gadzie(!)gmail.com <owner-chemistry.:.ccl.net> wrote:
Hi all,

I am trying to do an optimization job of a calcium-peptide complex using gaussian09. the peptide is quite big, it  has 10 residues  . I managed to optimize the structure without any problems with a smaller basis set 3-21G. However when i try to adopt a bigger basis set i am getting the error below

Any help will be very appreciated....


 -----------------------------
--------------
 # b3lyp/6-31G  Opt=calcfc geom=allcheck guess=read scf=(qc,maxcycle=1000)


 -------------------------------------------
 1/10=4,29=7,30=1,38=1/1,3;
 2/12=2,40=1/2;
 3/5=5,11=2,14=-4,16=1,25=1,30=1,71=2,74=-5,116=-2/1,2,3;
 4/5=1/1;
 5/5=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;


............................................................

 Calling FoFCou, ICntrl=  3107 FMM=T I1Cent=   0 AccDes= 0.00D+00.
 FoFDir/FoFCou used for L=0 through L=1.
 End of G2Drv Frequency-dependent properties file   721 does not exist.
 End of G2Drv Frequency-dependent properties file   722 does not exist.
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=11111111111111111111111111111111111111111111
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          There are   585 degrees of freedom in the 1st order CPHF.  IDoFFX=5.
    585 vectors produced by pass  0 Test12= 2.74D-13 1.00D-09 XBig12= 1.01D+05 2.93D+02.
 AX will form    18 AO Fock derivatives at one time.
    585 vectors produced by pass  1 Test12= 2.74D-13 1.00D-09 XBig12= 1.16D+04 1.47D+01.
    585 vectors produced by pass  2 Test12= 2.74D-13 1.00D-09 XBig12= 4.64D+01 5.44D-01.
    582 vectors produced by pass  3 Test12= 2.74D-13 1.00D-09 XBig12= 1.01D-01 1.97D-02.
    582 vectors produced by pass  4 Test12= 2.74D-13 1.00D-09 XBig12= 1.18D-04 4.58D-04.
    327 vectors produced by pass  5 Test12= 2.74D-13 1.00D-09 XBig12= 9.50D-08 1.64D-05.
     16 vectors produced by pass  6 Test12= 2.74D-13 1.00D-09 XBig12= 6.51D-11 3.18D-07.
      3 vectors produced by pass  7 Test12= 2.74D-13 1.00D-09 XBig12= 4.67D-14 7.29D-09.
 Inverted reduced A of dimension  3265 with in-core refinement.
 NIJ > Max2 in MMCore.
 Error termination via Lnk1e in /opt/gridware/gaussian/g09/linda-exe/l1002.exel at Thu Jul 22 19:33:56 2010.
 Job cpu time:  1 days 23 hours  4 minutes 27.7 seconds.
 File lengths (MBytes):  RWF=  31540 Int=      0 D2E=      0 Chk=     96 Scr=      1
failed to open execfile




--
Jamin L Krinsky, Ph.D.
Molecular Graphics and Computation Facility
175 Tan Hall, University of California, Berkeley, CA 94720
jamink*berkeley.edu, 510-643-0616
http://glab.cchem.berkeley.edu">http://glab.cchem.berkeley.edu