Dear Community members,

I am optimizing an Organic simple-structure in 3D atomistic file. During Optimization calculation gives the following error. Can anybody suggest how to solve it? Probably it is a very silly mistake, however, I am unable to resolve it after several trials.

The message was:

Publications of specific relevance to this calculation:

Density functional:
PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996)

Spin unrestricted calculation

The Generation and Use of Delocalized Internal Coordinates in Geometry optimization; 
Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996) 
Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001)

Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992)

Fractional occupations, iterative stability:
Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995),
 Elsevier, Seminario Politzer eds.

Parallel eigenvalue solution:
Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations:
Auckenthaler, Blum, Bungartz, et al.: Parallel Computing 37, 783 (2011)

Warning: SYMDEC file generation reset to off

Calculation is Spin_unrestricted


Warning: no SYM file, no symmetry used in vibrational analysis
Warning: at least C1 SYM file should be there for optgeom

Evaluating last optimization step: 
Predicted energy change = -0.112E-08 Ha
   Actual energy change =  0.838E-05 Ha
    Rejection threshold =  0.200E-05 Ha

Warning: Energy went up too far during optimization. 
         Dismissing last step and starting in new search direction.

 

*** OPTIMIZATION USES DELOCALIZED INTERNALS ***

The preliminary size of active space is :       9
There are :            9  degrees of freedom
There are likely:     10  primitive internals

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