NWchem running but not writing in output file


Just Got Here
Dear NWchem Users,
I am struggling with NWchem for quite some time. I am running geometry optimization. Optimization starts but later on it does not write anything in the output file. Request your kind suggestions in this regard.

Input file:
memory total 30000 mb
title "3AT_optimization"
echo

charge 0.0


geometry units angstroms autoz
C 6.758805208 8.123351888 6.606612876
N 7.578223215 6.859068504 6.601678712
C 9.010622591 7.323779837 6.748209163
N 9.078534651 8.834332720 6.841601286
N 7.678398410 9.305913688 6.752205687
N 10.20933625 6.406753765 6.794948164
H 5.623684001 8.175834267 6.515023452
H 7.356363638 10.36763391 6.786729134
H 10.07081816 5.308050517 6.719303848
H 11.22900271 6.831359625 6.90475324
end

basis
  • library 6-311++G**

end

dft
grid xfine

iterations 100

xc b3lyp

direct

vectors output opt.movecs

print "final vector analysis"

print "intermediate evals"

end

driver
maxiter 100
xyz
end

task dft optimize

dplot
TITLE HOMO

vectors opt.movecs

 LimitXYZ

-30 30 100

-30 30 100

-30 30 100

spin total

gaussian

orbitals view

1

22

output HOMO

end

task dplot

dplot
TITLE LUMO

vectors opt.movecs

 LimitXYZ

-30 30 100

-30 30 100

-30 30 100

spin total

gaussian

orbitals view

1

23

output LUMO

end

task dplot




Output last part:



        Convergence Information

        -----------------------

        Convergence aids based upon iterative change in 

        total energy or number of iterations. 

        Levelshifting, if invoked, occurs when the 

        HOMO/LUMO gap drops below (HL_TOL): 1.00D-02

        DIIS, if invoked, will attempt to extrapolate 

        using up to (NFOCK): 10 stored Fock matrices.


                  Damping( 0%)  Levelshifting(0.5)       DIIS

                --------------- ------------------- ---------------

        dE  on:    start            ASAP                start   

        dE off:    2 iters        100 iters           100 iters 



    Screening Tolerance Information

    -------------------------------

        Density screening/tol_rho: 1.00D-10

        AO Gaussian exp screening on grid/accAOfunc:  14

        CD Gaussian exp screening on grid/accCDfunc:  20

        XC Gaussian exp screening on grid/accXCfunc:  20

        Schwarz screening/accCoul: 1.00D-08



    Superposition of Atomic Density Guess

    -------------------------------------


Sum of atomic energies: -294.56938048


    Non-variational initial energy

    ------------------------------


Total energy = -296.295872

1-e energy = -807.738837

2-e energy = 305.520930

HOMO = -0.209265

LUMO = -0.000630



    Symmetry analysis of molecular orbitals - initial

    -------------------------------------------------


Numbering of irreducible representations: 


   1 a'          2 a"      


Orbital symmetries:


   1 a'          2 a'          3 a'          4 a'          5 a'      

   6 a'          7 a'          8 a'          9 a'         10 a'      

  11 a'         12 a'         13 a'         14 a'         15 a'      

  16 a"         17 a'         18 a'         19 a"         20 a'      

  21 a"         22 a"         23 a"         24 a'         25 a'      

  26 a'         27 a"         28 a'         29 a'         30 a'      

  31 a"         32 a'      


 Time after variat. SCF:      6.1

 Time prior to 1st pass:      6.1

Regards,
Dharmendra


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