
 VERSION This is OPTIM.2.3 version of 30/11/01 dimensioned for  257 atoms

 RUNTYPE Hybrid EF/BFGS transition state search, maximum steps= 200, maximum tangent space steps=   3 or   10 at convergence
 RUNTYPE Uphill mode is    0 for initial step and    0 after that
 RUNTYPE No Hessian: eigenvector determined by minimization, allowed steps=  10 convergence for RMS <       0.0050

 Reading coordinates from file C1763.ts                                                                        

 SETTINGS Scaling steps according to trust radius=     0.05000
 SETTINGS Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 SETTINGS Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 SETTINGS Minimum number of optimization steps=     0
 SETTINGS Convergence criterion for LBFGS optimization: RMS force< 0.20000000E-04 maximum steps=   200
 SETTINGS Number of updates before reset in LBFGS=  4
 SETTINGS Number of updates before reset in XLBFGS= 4
 SETTINGS Initial guess for diagonal elements in LBFGS=     0.1000
 SETTINGS Initial guess for diagonal elements in XLBFGS=    0.1000
 SETTINGS Maximum step size in LBFGS energy minimization=     0.2000
 SETTINGS Maximum step size in XLBFGS=    0.2000
 SETTINGS Maximum step size in LBFGS orientational distance minimization=    0.2000
 SETTINGS Maximum step size in LBFGS neb image minimization=                 0.2000
 SETTINGS Convergence criteria: EF step< 0.50000000E-02 RMS force< 0.20000000E-04
 SETTINGS Warnings will be issued if atoms become closer than 0.5 units
 SETTINGS Eigenvector corresponding to smallest eigenvalue will be dumped at the final step
 SETTINGS Initial maximum for EF/SD steps=     0.15000000
 SETTINGS Maximum value for maximum allowed EF/SD steps=     0.30000000
 SETTINGS Minimum value for maximum allowed EF/SD steps=     0.01000000
 SETTINGS Value of pushoff from stationary points of the wrong index=     0.20000000
 SETTINGS A pushoff from stationary points of the wrong index may be applied when the RMS force <     0.00001000


 Rotational constants (in cm-1) and principal moments of inertia: 
        0.03038         0.03206         0.03345      1799.47394      1877.91953      1981.73509
********************************************************************************
 The full molecular point group is C1  .
 The largest Abelian subgroup of the full molecular point group is C1  .
 Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 Order of full point group=     1
********************************************************************************
 Using translational/rotational shift=     1000000.000    

 Beginning of optimization cycle    1.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 23 MINUTES 18.98 SECONDS                    Energy=     -336.9692190222 GEMAX=        0.0001257773
 Energy for last cycle=                                -336.9692190222 hartree
 RMS force:                                               0.0000000000   |gradient|=.0000000000E+00
 CPU time for CPMD call :    0 HOURS 33 MINUTES 47.67 SECONDS                    Energy=     -336.9705615963 GEMAX=        0.0000090710
 CPU time for CPMD call :    0 HOURS 37 MINUTES 28.96 SECONDS                    Energy=     -336.9696052984 GEMAX=        0.0001248813
 Eigenvalue and RMS force=    -1.080531438        0.4505837577     after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 17.24 SECONDS                    Energy=     -336.9713901295 GEMAX=        0.0000103202
 CPU time for CPMD call :    0 HOURS  9 MINUTES 46.04 SECONDS                    Energy=     -336.9694877580 GEMAX=        0.0000086102
 Eigenvalue and RMS force=    -1.524901938        0.2905496081     after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 47.74 SECONDS                    Energy=     -336.9717827582 GEMAX=        0.0000098975
 CPU time for CPMD call :    0 HOURS  2 MINUTES 34.14 SECONDS                    Energy=     -336.9690889521 GEMAX=        0.0000102405
 eigenvalue increased from       -1.5249019375 to -1.521041188     decreasing step to      0.00863132
 CPU time for CPMD call :    0 HOURS  1 MINUTES 43.98 SECONDS                    Energy=     -336.9714528869 GEMAX=        0.0000077666
 CPU time for CPMD call :    0 HOURS  1 MINUTES 30.12 SECONDS                    Energy=     -336.9694262559 GEMAX=        0.0000082257
 Eigenvalue and RMS force=    -1.525686500        0.2904959467     after      2 steps, step: 0.0086313154
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  3 MINUTES 36.96 SECONDS                    Energy=     -336.9725170477 GEMAX=        0.0000084842
 CPU time for CPMD call :    0 HOURS  4 MINUTES 10.11 SECONDS                    Energy=     -336.9683641099 GEMAX=        0.0000087530
 Eigenvalue and RMS force=    -1.526945750        0.2925440268     after      3 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 19.68 SECONDS                    Energy=     -336.9736307663 GEMAX=        0.0000081385
 CPU time for CPMD call :    0 HOURS  4 MINUTES 31.06 SECONDS                    Energy=     -336.9671926621 GEMAX=        0.0000086090
 eigenvalue increased from       -1.5269457500 to -1.490865000     decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 22.04 SECONDS                    Energy=     -336.9727546697 GEMAX=        0.0000054133
 CPU time for CPMD call :    0 HOURS  3 MINUTES  2.12 SECONDS                    Energy=     -336.9681179740 GEMAX=        0.0000066748
 eigenvalue increased from       -1.5269457500 to -1.521624563     decreasing step to      0.00200000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 41.02 SECONDS                    Energy=     -336.9726665186 GEMAX=        0.0000048269
 CPU time for CPMD call :    0 HOURS  1 MINUTES 57.60 SECONDS                    Energy=     -336.9682106233 GEMAX=        0.0000053109
 eigenvalue increased from       -1.5269457500 to -1.524435938     decreasing step to      0.00020000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.40 SECONDS                    Energy=     -336.9726577551 GEMAX=        0.0000069714
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.72 SECONDS                    Energy=     -336.9682199502 GEMAX=        0.0000082692
 eigenvalue increased from       -1.5269457500 to -1.524788063     decreasing step to      0.00002000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.98 SECONDS                    Energy=     -336.9726569345 GEMAX=        0.0000119457
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.42 SECONDS                    Energy=     -336.9682209442 GEMAX=        0.0000140995
 eigenvalue increased from       -1.5269457500 to -1.524896438     decreasing step to      0.00000200
 CPU time for CPMD call :    0 HOURS  1 MINUTES 53.60 SECONDS                    Energy=     -336.9726569377 GEMAX=        0.0000043538
 CPU time for CPMD call :    0 HOURS  1 MINUTES 30.67 SECONDS                    Energy=     -336.9682211345 GEMAX=        0.0000048317
 eigenvalue increased from       -1.5269457500 to -1.525017375     decreasing step to      0.00000020
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.17 SECONDS                    Energy=     -336.9726569716 GEMAX=        0.0000043089
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.14 SECONDS                    Energy=     -336.9682211906 GEMAX=        0.0000047104
  LBFGS step cannot find a lower non-zero eigenvalue
 **WARNING - Smallest eigenvalue did not converge, value=  -1.526946     RMS force=  0.2928559    
 Diagonal inverse Hessian elements are now         0.1722275088
 Overlap with previous vector=      2.1777757
 CPU time for CPMD call :    0 HOURS 23 MINUTES  1.48 SECONDS                    Energy=     -336.9696929458 GEMAX=        0.0001333397
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.152695E+01  0.000000E+00 0.165000E+00 nan            
 -------------------------------------------------------------------------------
 Resetting LBFGS minimiser
 Energy and RMS force=     -336.9696929458        0.0000000000 after      0 LBFGS steps
 Total gradient=      0.0000000 subspace gradient=      0.0000000 EF step length=      0.0000000

                           **** CONVERGED ****


Elapsed time=                             0.17
# of energy calls=                      0 time=       0.00 %=   0.00
# of energy+gradient calls=            26 time=       0.14 %=  81.96
# of energy+gradient+Hessian calls=     0 time=       0.00 %=   0.00
