
 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 C1809.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: 
        0.03249         0.03348         0.03399      1770.98530      1798.03630      1853.03616
********************************************************************************
 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 12 MINUTES 49.26 SECONDS                    Energy=     -339.9145709269 GEMAX=        0.0000243970
 Energy for last cycle=                                -339.9145709269 hartree
 RMS force:                                               0.0046338351   |gradient|=.6216942196E-01
 CPU time for CPMD call :    0 HOURS  2 MINUTES 24.14 SECONDS                    Energy=     -339.9143731830 GEMAX=        0.0000244154
 CPU time for CPMD call :    0 HOURS  2 MINUTES 10.34 SECONDS                    Energy=     -339.9140790480 GEMAX=        0.0000240792
 Eigenvalue and RMS force=    0.4310142500        0.4713323381E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.45 SECONDS                    Energy=     -339.9144157613 GEMAX=        0.0000237692
 CPU time for CPMD call :    0 HOURS  1 MINUTES 38.57 SECONDS                    Energy=     -339.9141391119 GEMAX=        0.0000126405
 Eigenvalue and RMS force=    0.3668628750        0.4263495248E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 28.90 SECONDS                    Energy=     -339.9145092934 GEMAX=        0.0000204235
 CPU time for CPMD call :    0 HOURS  1 MINUTES 14.68 SECONDS                    Energy=     -339.9142221808 GEMAX=        0.0000147135
 Eigenvalue and RMS force=    0.2564872500        0.3522646754E-01 after      2 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 21.57 SECONDS                    Energy=     -339.9145756218 GEMAX=        0.0000165506
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.52 SECONDS                    Energy=     -339.9142862844 GEMAX=        0.0000244181
 Eigenvalue and RMS force=    0.1749672500        0.1741861970E-01 after      3 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.75 SECONDS                    Energy=     -339.9146397968 GEMAX=        0.0000197720
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.01 SECONDS                    Energy=     -339.9143100322 GEMAX=        0.0000204657
 Eigenvalue and RMS force=    0.1200155000        0.1375647707E-01 after      4 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 51.19 SECONDS                    Energy=     -339.9146497447 GEMAX=        0.0000219684
 CPU time for CPMD call :    0 HOURS  1 MINUTES 30.78 SECONDS                    Energy=     -339.9143521665 GEMAX=        0.0000242116
 Eigenvalue and RMS force=    0.8746412501E-01    0.1197816991E-01 after      5 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.48 SECONDS                    Energy=     -339.9146962494 GEMAX=        0.0000248303
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.31 SECONDS                    Energy=     -339.9143356043 GEMAX=        0.0000238433
 Eigenvalue and RMS force=    0.6875006253E-01    0.1030258404E-01 after      6 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 23.34 SECONDS                    Energy=     -339.9146689809 GEMAX=        0.0000249090
 CPU time for CPMD call :    0 HOURS  1 MINUTES 21.25 SECONDS                    Energy=     -339.9143898722 GEMAX=        0.0000268632
 Eigenvalue and RMS force=    0.5187543753E-01    0.1112489638E-01 after      7 steps, step: 0.1400117425
 CPU time for CPMD call :    0 HOURS  1 MINUTES 48.12 SECONDS                    Energy=     -339.9146650717 GEMAX=        0.0000238673
 CPU time for CPMD call :    0 HOURS  1 MINUTES 55.31 SECONDS                    Energy=     -339.9144274890 GEMAX=        0.0000240704
 Eigenvalue and RMS force=    0.3080818750E-01    0.1792706761E-01 after      8 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 41.28 SECONDS                    Energy=     -339.9146611047 GEMAX=        0.0000255852
 CPU time for CPMD call :    0 HOURS  1 MINUTES 50.38 SECONDS                    Energy=     -339.9144565792 GEMAX=        0.0000250465
 Eigenvalue and RMS force=    0.1510618752E-01    0.2229595442E-01 after      9 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 47.55 SECONDS                    Energy=     -339.9146888758 GEMAX=        0.0000244890
 CPU time for CPMD call :    0 HOURS  1 MINUTES 27.13 SECONDS                    Energy=     -339.9144528714 GEMAX=        0.0000273576
 Eigenvalue and RMS force=    0.6662503438E-04    0.2548396506E-01 after     10 steps, step: 0.2000000000
 **WARNING - Smallest eigenvalue did not converge, value=  0.6662503E-04 RMS force=  0.2548397E-01
 Diagonal inverse Hessian elements are now         0.8557796629
 Overlap with previous vector=      9.4783446
 CPU time for CPMD call :    0 HOURS  4 MINUTES 36.18 SECONDS                    Energy=     -339.9139169388 GEMAX=        0.0000274149
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.273770E-02    0.666250E-04 -0.200000E+00 0.150000E+00    0.000000E+00
 -------------------------------------------------------------------------------
 Resetting LBFGS minimiser
 Energy and RMS force=     -339.9139169388        0.0047924307 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.41 SECONDS                    Energy=     -339.9139435080 GEMAX=        0.0000307629
 Energy and RMS force=     -339.9139435080        0.0047521886 after      1 LBFGS steps, step: 0.0004122034
 CPU time for CPMD call :    0 HOURS  4 MINUTES 40.98 SECONDS                    Energy=     -339.9174940800 GEMAX=        0.0000243095
 Energy and RMS force=     -339.9174940800        0.0040096039 after      2 LBFGS steps, step: 0.0886537233
 CPU time for CPMD call :    0 HOURS  5 MINUTES 19.04 SECONDS                    Energy=     -339.9220002237 GEMAX=        0.0000255178
 Energy and RMS force=     -339.9220002237        0.0071892951 after      3 LBFGS steps, step: 0.1076898391

 Beginning of optimization cycle    2.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 11.24 SECONDS                    Energy=     -339.9213447301 GEMAX=        0.0000222518
 CPU time for CPMD call :    0 HOURS  4 MINUTES 37.71 SECONDS                    Energy=     -339.9226363095 GEMAX=        0.0000233729
 Eigenvalue and RMS force=    0.1212987506E-01    0.2414947803E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 28.03 SECONDS                    Energy=     -339.9211362098 GEMAX=        0.0000259247
 CPU time for CPMD call :    0 HOURS  1 MINUTES 33.33 SECONDS                    Energy=     -339.9228980091 GEMAX=        0.0000244091
 Eigenvalue and RMS force=   -0.2110718746E-01    0.2335338056E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES  2.09 SECONDS                    Energy=     -339.9207290025 GEMAX=        0.0000185129
 CPU time for CPMD call :    0 HOURS  2 MINUTES  1.67 SECONDS                    Energy=     -339.9234092903 GEMAX=        0.0000197125
 Eigenvalue and RMS force=   -0.8615337499E-01    0.3271670617E-01 after      2 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 52.00 SECONDS                    Energy=     -339.9203825421 GEMAX=        0.0000201406
 CPU time for CPMD call :    0 HOURS  1 MINUTES 54.18 SECONDS                    Energy=     -339.9238388255 GEMAX=        0.0000208170
 Eigenvalue and RMS force=   -0.1380751250        0.4136843023E-01 after      3 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 43.13 SECONDS                    Energy=     -339.9201030577 GEMAX=        0.0000227461
 CPU time for CPMD call :    0 HOURS  1 MINUTES 39.41 SECONDS                    Energy=     -339.9241801418 GEMAX=        0.0000229521
 Eigenvalue and RMS force=   -0.1767200624        0.4922565078E-01 after      4 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 15.55 SECONDS                    Energy=     -339.9199024469 GEMAX=        0.0000273035
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.00 SECONDS                    Energy=     -339.9244325037 GEMAX=        0.0000275325
 Eigenvalue and RMS force=   -0.2090645000        0.5273053864E-01 after      5 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 24.91 SECONDS                    Energy=     -339.9197968683 GEMAX=        0.0000262619
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.08 SECONDS                    Energy=     -339.9246122432 GEMAX=        0.0000259219
 Eigenvalue and RMS force=   -0.2554150625        0.4789461610E-01 after      6 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 39.17 SECONDS                    Energy=     -339.9195574280 GEMAX=        0.0000240710
 CPU time for CPMD call :    0 HOURS  1 MINUTES 43.97 SECONDS                    Energy=     -339.9249891041 GEMAX=        0.0000234993
 Eigenvalue and RMS force=   -0.3413029375        0.3575719086E-01 after      7 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 27.97 SECONDS                    Energy=     -339.9194429576 GEMAX=        0.0000263656
 CPU time for CPMD call :    0 HOURS  1 MINUTES 22.29 SECONDS                    Energy=     -339.9251936519 GEMAX=        0.0000250638
 Eigenvalue and RMS force=   -0.3976013124        0.1390365485E-01 after      8 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.46 SECONDS                    Energy=     -339.9193598933 GEMAX=        0.0000229331
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.45 SECONDS                    Energy=     -339.9252946014 GEMAX=        0.0000213725
 Eigenvalue and RMS force=   -0.4087795625        0.1246781664E-01 after      9 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.66 SECONDS                    Energy=     -339.9193546564 GEMAX=        0.0000218992
 CPU time for CPMD call :    0 HOURS  0 MINUTES 48.08 SECONDS                    Energy=     -339.9253068331 GEMAX=        0.0000214750
 Eigenvalue and RMS force=   -0.4131513125        0.6472522912E-02 after     10 steps, step: 0.0470332136
 **WARNING - Smallest eigenvalue did not converge, value= -0.4131513     RMS force=  0.6472523E-02
 Diagonal inverse Hessian elements are now         0.4322128035
 Overlap with previous vector=      0.3332839
 CPU time for CPMD call :    0 HOURS  5 MINUTES 24.11 SECONDS                    Energy=     -339.9158054141 GEMAX=        0.0000265145
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.751951E-01   -0.413151E+00  0.150000E+00 0.136364E+00    0.118757E+00
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9158054141        0.0041822427 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  4 MINUTES 47.84 SECONDS                    Energy=     -339.9105910830 GEMAX=        0.0000222132
 energy increased from     -339.9158054141 to  -339.9105910830 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 10.98 SECONDS                    Energy=     -339.9161077303 GEMAX=        0.0000251163
 Energy and RMS force=     -339.9161077303        0.0033402716 after      1 LBFGS steps, step: 0.0200000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 50.60 SECONDS                    Energy=     -339.9165630558 GEMAX=        0.0000171982
 Energy and RMS force=     -339.9165630558        0.0022919484 after      2 LBFGS steps, step: 0.0213642549
 CPU time for CPMD call :    0 HOURS  1 MINUTES 49.30 SECONDS                    Energy=     -339.9171295403 GEMAX=        0.0000272258
 Energy and RMS force=     -339.9171295403        0.0016586216 after      3 LBFGS steps, step: 0.0271105144

 Beginning of optimization cycle    3.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 11.54 SECONDS                    Energy=     -339.9172237335 GEMAX=        0.0000276014
 CPU time for CPMD call :    0 HOURS  3 MINUTES  7.72 SECONDS                    Energy=     -339.9177872776 GEMAX=        0.0000273338
 Eigenvalue and RMS force=   -0.4699565625        0.2171924039E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.43 SECONDS                    Energy=     -339.9172537822 GEMAX=        0.0000249294
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.93 SECONDS                    Energy=     -339.9177812338 GEMAX=        0.0000212012
 Eigenvalue and RMS force=   -0.4849596250        0.1167447099E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.84 SECONDS                    Energy=     -339.9172523175 GEMAX=        0.0000226230
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.62 SECONDS                    Energy=     -339.9177878556 GEMAX=        0.0000216149
 Eigenvalue and RMS force=   -0.4881828125        0.4157707890E-02 after      2 steps, step: 0.0297644142
 Smallest eigenvalue converged in    2 steps. Eigenvalue=     -0.4881828 RMS force=      0.0041577
 Diagonal inverse Hessian elements are now         0.2436222023
 Overlap with previous vector=      0.9951098
 CPU time for CPMD call :    0 HOURS  3 MINUTES 26.21 SECONDS                    Energy=     -339.9170864405 GEMAX=        0.0000187141
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.712236E-02   -0.488183E+00  0.145864E-01 0.150000E+00    0.263675E-01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9170864405        0.0015662861 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  5 MINUTES 18.83 SECONDS                    Energy=     -339.9182065424 GEMAX=        0.0000242794
 Energy and RMS force=     -339.9182065424        0.0015163933 after      1 LBFGS steps, step: 0.1043420120
 CPU time for CPMD call :    0 HOURS  4 MINUTES 15.21 SECONDS                    Energy=     -339.9188124473 GEMAX=        0.0000228572
 Energy and RMS force=     -339.9188124473        0.0010831010 after      2 LBFGS steps, step: 0.0780784356
 CPU time for CPMD call :    0 HOURS  4 MINUTES  5.47 SECONDS                    Energy=     -339.9191512773 GEMAX=        0.0000247455
 Energy and RMS force=     -339.9191512773        0.0007855798 after      3 LBFGS steps, step: 0.0662879531

 Beginning of optimization cycle    4.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES 44.71 SECONDS                    Energy=     -339.9195210254 GEMAX=        0.0000240498
 CPU time for CPMD call :    0 HOURS  3 MINUTES 41.72 SECONDS                    Energy=     -339.9195723091 GEMAX=        0.0000273872
 Eigenvalue and RMS force=   -0.4942374375        0.9123244575E-02 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.25 SECONDS                    Energy=     -339.9195176225 GEMAX=        0.0000219609
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.77 SECONDS                    Energy=     -339.9195841859 GEMAX=        0.0000251908
 Eigenvalue and RMS force=   -0.4995336250        0.7035533003E-02 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 55.16 SECONDS                    Energy=     -339.9195198140 GEMAX=        0.0000195379
 CPU time for CPMD call :    0 HOURS  0 MINUTES 55.46 SECONDS                    Energy=     -339.9195836172 GEMAX=        0.0000200129
 Eigenvalue and RMS force=   -0.5005478750        0.5493773247E-02 after      2 steps, step: 0.0368766062
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.83 SECONDS                    Energy=     -339.9195190767 GEMAX=        0.0000174869
 CPU time for CPMD call :    0 HOURS  0 MINUTES 48.91 SECONDS                    Energy=     -339.9195852493 GEMAX=        0.0000178817
 Eigenvalue and RMS force=   -0.5011071250        0.3035396769E-02 after      3 steps, step: 0.0164185602
 Smallest eigenvalue converged in    3 steps. Eigenvalue=     -0.5011071 RMS force=      0.0030354
 Diagonal inverse Hessian elements are now         0.2186278603
 Overlap with previous vector=      0.9967255
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.23 SECONDS                    Energy=     -339.9191501157 GEMAX=        0.0000287619
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.103094E-02   -0.501107E+00  0.205732E-02 0.136364E+00    0.193818E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9191501157        0.0007928276 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  4 MINUTES 34.71 SECONDS                    Energy=     -339.9194311619 GEMAX=        0.0000244904
 Energy and RMS force=     -339.9194311619        0.0011720088 after      1 LBFGS steps, step: 0.0694926698
 CPU time for CPMD call :    0 HOURS  4 MINUTES  2.71 SECONDS                    Energy=     -339.9197012526 GEMAX=        0.0000261578
 Energy and RMS force=     -339.9197012526        0.0008510474 after      2 LBFGS steps, step: 0.0602028479
 CPU time for CPMD call :    0 HOURS  4 MINUTES 46.86 SECONDS                    Energy=     -339.9200240163 GEMAX=        0.0000248685
 Energy and RMS force=     -339.9200240163        0.0007654840 after      3 LBFGS steps, step: 0.0930868742

 Beginning of optimization cycle    5.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES 31.35 SECONDS                    Energy=     -339.9203428845 GEMAX=        0.0000260962
 CPU time for CPMD call :    0 HOURS  3 MINUTES 36.85 SECONDS                    Energy=     -339.9204703879 GEMAX=        0.0000241395
 Eigenvalue and RMS force=   -0.4782748750        0.5161601483E-02 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.24 SECONDS                    Energy=     -339.9203373341 GEMAX=        0.0000213311
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.41 SECONDS                    Energy=     -339.9204760839 GEMAX=        0.0000267769
 Eigenvalue and RMS force=   -0.4783658750        0.1186043482E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 48.50 SECONDS                    Energy=     -339.9203425810 GEMAX=        0.0000191724
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.19 SECONDS                    Energy=     -339.9204753759 GEMAX=        0.0000199983
 Eigenvalue and RMS force=   -0.4812026875        0.6839143580E-02 after      2 steps, step: 0.0564529867
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.38 SECONDS                    Energy=     -339.9203412708 GEMAX=        0.0000170211
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.44 SECONDS                    Energy=     -339.9204773103 GEMAX=        0.0000171508
 Eigenvalue and RMS force=   -0.4815928125        0.4815229367E-02 after      3 steps, step: 0.0223297128
 Smallest eigenvalue converged in    3 steps. Eigenvalue=     -0.4815928 RMS force=      0.0048152
 Diagonal inverse Hessian elements are now         0.2099594698
 Overlap with previous vector=      0.9980194
 CPU time for CPMD call :    0 HOURS  1 MINUTES 45.05 SECONDS                    Energy=     -339.9200221960 GEMAX=        0.0000248185
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.197186E-02   -0.481593E+00  0.409438E-02 0.123967E+00    0.149914E+00
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9200221960        0.0007496327 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  4 MINUTES 13.37 SECONDS                    Energy=     -339.9202199311 GEMAX=        0.0000255048
 Energy and RMS force=     -339.9202199311        0.0011545106 after      1 LBFGS steps, step: 0.0872026026
 CPU time for CPMD call :    0 HOURS  2 MINUTES 55.04 SECONDS                    Energy=     -339.9204115594 GEMAX=        0.0000278612
 Energy and RMS force=     -339.9204115594        0.0004939082 after      2 LBFGS steps, step: 0.0286163920
 CPU time for CPMD call :    0 HOURS  3 MINUTES 25.21 SECONDS                    Energy=     -339.9205209439 GEMAX=        0.0000263894
 Energy and RMS force=     -339.9205209439        0.0004429226 after      3 LBFGS steps, step: 0.0319431098

 Beginning of optimization cycle    6.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 51.15 SECONDS                    Energy=     -339.9209102283 GEMAX=        0.0000264864
 CPU time for CPMD call :    0 HOURS  3 MINUTES  5.01 SECONDS                    Energy=     -339.9209077061 GEMAX=        0.0000241700
 Eigenvalue and RMS force=   -0.4850291250        0.2556890015E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4850291 RMS force=      0.0025569
 Diagonal inverse Hessian elements are now         0.2099594698
 Overlap with previous vector=      0.9999983
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.73 SECONDS                    Energy=     -339.9205212276 GEMAX=        0.0000256631
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.874486E-04   -0.485029E+00  0.180296E-03 0.112697E+00    0.557994E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9205212276        0.0004441081 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  3 MINUTES 57.61 SECONDS                    Energy=     -339.9206465812 GEMAX=        0.0000246400
 Energy and RMS force=     -339.9206465812        0.0005062323 after      1 LBFGS steps, step: 0.0521926222
 CPU time for CPMD call :    0 HOURS  5 MINUTES 46.42 SECONDS                    Energy=     -339.9207677243 GEMAX=        0.0000215712
 Energy and RMS force=     -339.9207677243        0.0011654760 after      2 LBFGS steps, step: 0.1266315169
 CPU time for CPMD call :    0 HOURS  4 MINUTES 14.68 SECONDS                    Energy=     -339.9209220615 GEMAX=        0.0000265898
 Energy and RMS force=     -339.9209220615        0.0004408842 after      3 LBFGS steps, step: 0.0529715289
 CPU time for CPMD call :    0 HOURS  1 MINUTES 52.38 SECONDS                    Energy=     -339.9209653437 GEMAX=        0.0000218589
 Energy and RMS force=     -339.9209653437        0.0004260064 after      4 LBFGS steps, step: 0.0220486884
 CPU time for CPMD call :    0 HOURS  2 MINUTES 18.73 SECONDS                    Energy=     -339.9210085977 GEMAX=        0.0000221852
 Energy and RMS force=     -339.9210085977        0.0006697328 after      5 LBFGS steps, step: 0.0346024596
 CPU time for CPMD call :    0 HOURS  2 MINUTES 30.09 SECONDS                    Energy=     -339.9210474086 GEMAX=        0.0000287109
 Energy and RMS force=     -339.9210474086        0.0003533205 after      6 LBFGS steps, step: 0.0223383928
 CPU time for CPMD call :    0 HOURS  2 MINUTES 44.68 SECONDS                    Energy=     -339.9210684552 GEMAX=        0.0000267657
 Energy and RMS force=     -339.9210684552        0.0003389193 after      7 LBFGS steps, step: 0.0149372364
 CPU time for CPMD call :    0 HOURS  3 MINUTES 56.20 SECONDS                    Energy=     -339.9211049363 GEMAX=        0.0000249323
 Energy and RMS force=     -339.9211049363        0.0004214392 after      8 LBFGS steps, step: 0.0438867027
 CPU time for CPMD call :    0 HOURS  2 MINUTES 46.03 SECONDS                    Energy=     -339.9211259164 GEMAX=        0.0000283498
 Energy and RMS force=     -339.9211259164        0.0004089120 after      9 LBFGS steps, step: 0.0264697820
 CPU time for CPMD call :    0 HOURS  1 MINUTES 36.52 SECONDS                    Energy=     -339.9211373542 GEMAX=        0.0000278085
 Energy and RMS force=     -339.9211373542        0.0003552529 after     10 LBFGS steps, step: 0.0112472090

 Beginning of optimization cycle    7.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 44.10 SECONDS                    Energy=     -339.9213436670 GEMAX=        0.0000285310
 CPU time for CPMD call :    0 HOURS  3 MINUTES  8.40 SECONDS                    Energy=     -339.9216848904 GEMAX=        0.0000276849
 Eigenvalue and RMS force=   -0.4711556250        0.8062499220E-02 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 28.73 SECONDS                    Energy=     -339.9213508942 GEMAX=        0.0000205561
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.71 SECONDS                    Energy=     -339.9216876795 GEMAX=        0.0000257832
 Eigenvalue and RMS force=   -0.4774158124        0.5962431794E-02 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.36 SECONDS                    Energy=     -339.9213506622 GEMAX=        0.0000221756
 CPU time for CPMD call :    0 HOURS  1 MINUTES 17.99 SECONDS                    Energy=     -339.9216897268 GEMAX=        0.0000220299
 Eigenvalue and RMS force=   -0.4785503750        0.7998290707E-02 after      2 steps, step: 0.0313309676
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.63 SECONDS                    Energy=     -339.9213513688 GEMAX=        0.0000380329
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.75 SECONDS                    Energy=     -339.9216900808 GEMAX=        0.0000205723
 Eigenvalue and RMS force=   -0.4792132500        0.4488873827E-02 after      3 steps, step: 0.0171341505
 Smallest eigenvalue converged in    3 steps. Eigenvalue=     -0.4792132 RMS force=      0.0044889
 Diagonal inverse Hessian elements are now         0.1658569941
 Overlap with previous vector=      0.9964075
 CPU time for CPMD call :    0 HOURS  2 MINUTES 15.57 SECONDS                    Energy=     -339.9211225499 GEMAX=        0.0000237632
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.422177E-02   -0.479213E+00  0.880912E-02 0.123967E+00    0.310985E-01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211225499        0.0001504385 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.91 SECONDS                    Energy=     -339.9211250630 GEMAX=        0.0000250478
 Energy and RMS force=     -339.9211250630        0.0002526511 after      1 LBFGS steps, step: 0.0161800560
 CPU time for CPMD call :    0 HOURS  1 MINUTES 41.21 SECONDS                    Energy=     -339.9211314722 GEMAX=        0.0000220712
 Energy and RMS force=     -339.9211314722        0.0001966740 after      2 LBFGS steps, step: 0.0275402855
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.21 SECONDS                    Energy=     -339.9211384537 GEMAX=        0.0000184454
 Energy and RMS force=     -339.9211384537        0.0001948878 after      3 LBFGS steps, step: 0.0084879408

 Beginning of optimization cycle    8.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 12.72 SECONDS                    Energy=     -339.9215164862 GEMAX=        0.0000226880
 CPU time for CPMD call :    0 HOURS  3 MINUTES  5.72 SECONDS                    Energy=     -339.9215201424 GEMAX=        0.0000236848
 Eigenvalue and RMS force=   -0.4748257500        0.2297765917E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4748258 RMS force=      0.0022978
 Diagonal inverse Hessian elements are now         0.1658569941
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.84 SECONDS                    Energy=     -339.9211383759 GEMAX=        0.0000244908
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.311683E-03   -0.474826E+00  0.656416E-03 0.112697E+00    0.472926E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211383759        0.0002223204 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 14.26 SECONDS                    Energy=     -339.9211410165 GEMAX=        0.0000167222
 Energy and RMS force=     -339.9211410165        0.0001166690 after      1 LBFGS steps, step: 0.0024772740
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.24 SECONDS                    Energy=     -339.9211416739 GEMAX=        0.0000160683
 Energy and RMS force=     -339.9211416739        0.0001149012 after      2 LBFGS steps, step: 0.0019677166
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.49 SECONDS                    Energy=     -339.9211420470 GEMAX=        0.0000157241
 Energy and RMS force=     -339.9211420470        0.0001119767 after      3 LBFGS steps, step: 0.0026057680
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.93 SECONDS                    Energy=     -339.9211427592 GEMAX=        0.0000136356
 Energy and RMS force=     -339.9211427592        0.0000538530 after      4 LBFGS steps, step: 0.0010611040
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.49 SECONDS                    Energy=     -339.9211428420 GEMAX=        0.0000140644
 Energy and RMS force=     -339.9211428420        0.0000683205 after      5 LBFGS steps, step: 0.0004418527
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.90 SECONDS                    Energy=     -339.9211430215 GEMAX=        0.0000173223
 Energy and RMS force=     -339.9211430215        0.0000358661 after      6 LBFGS steps, step: 0.0001320589
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.95 SECONDS                    Energy=     -339.9211431312 GEMAX=        0.0000281616
 Energy and RMS force=     -339.9211431312        0.0000303615 after      7 LBFGS steps, step: 0.0001559953
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.87 SECONDS                    Energy=     -339.9211432545 GEMAX=        0.0000457753
 Energy and RMS force=     -339.9211432545        0.0000284328 after      8 LBFGS steps, step: 0.0002052659
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.98 SECONDS                    Energy=     -339.9211434073 GEMAX=        0.0000120025
 Energy and RMS force=     -339.9211434073        0.0000250234 after      9 LBFGS steps, step: 0.0000657505
 CPU time for CPMD call :    0 HOURS  0 MINUTES 27.69 SECONDS                    Energy=     -339.9211434998 GEMAX=        0.0000119794
 Energy and RMS force=     -339.9211434998        0.0000282555 after     10 LBFGS steps, step: 0.0000990223

 Beginning of optimization cycle    9.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES  2.59 SECONDS                    Energy=     -339.9215330289 GEMAX=        0.0000215866
 CPU time for CPMD call :    0 HOURS  3 MINUTES  4.82 SECONDS                    Energy=     -339.9215104077 GEMAX=        0.0000221832
 Eigenvalue and RMS force=   -0.4727731250        0.2481147420E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4727731 RMS force=      0.0024811
 Diagonal inverse Hessian elements are now         0.1658569941
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.28 SECONDS                    Energy=     -339.9211434910 GEMAX=        0.0000116315
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.119938E-03   -0.472773E+00 -0.253691E-03 0.102452E+00    0.494916E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211434910        0.0000587728 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.57 SECONDS                    Energy=     -339.9211435831 GEMAX=        0.0000194342
 Energy and RMS force=     -339.9211435831        0.0000747041 after      1 LBFGS steps, step: 0.0003142206
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.95 SECONDS                    Energy=     -339.9211437861 GEMAX=        0.0000133648
 Energy and RMS force=     -339.9211437861        0.0000613767 after      2 LBFGS steps, step: 0.0004857072
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.01 SECONDS                    Energy=     -339.9211437611 GEMAX=        0.0000196965
 energy increased from     -339.9211437861 to  -339.9211437611 decreasing step to      0.00003855
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.54 SECONDS                    Energy=     -339.9211437168 GEMAX=        0.0000361024
 energy increased from     -339.9211437861 to  -339.9211437168 decreasing step to      0.00000385
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.43 SECONDS                    Energy=     -339.9211441214 GEMAX=        0.0000104755
 Energy and RMS force=     -339.9211441214        0.0000368312 after      3 LBFGS steps, step: 0.0000038547
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.43 SECONDS                    Energy=     -339.9211441806 GEMAX=        0.0000103484
 Energy and RMS force=     -339.9211441806        0.0000291942 after      4 LBFGS steps, step: 0.0000446774
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.04 SECONDS                    Energy=     -339.9211442316 GEMAX=        0.0000161222
 Energy and RMS force=     -339.9211442316        0.0000278116 after      5 LBFGS steps, step: 0.0000455149
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.15 SECONDS                    Energy=     -339.9211442742 GEMAX=        0.0000277736
 Energy and RMS force=     -339.9211442742        0.0000271036 after      6 LBFGS steps, step: 0.0000391640
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.05 SECONDS                    Energy=     -339.9211443067 GEMAX=        0.0000468786
 Energy and RMS force=     -339.9211443067        0.0000283510 after      7 LBFGS steps, step: 0.0000397332
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.11 SECONDS                    Energy=     -339.9211443997 GEMAX=        0.0000094527
 Energy and RMS force=     -339.9211443997        0.0000171439 after      8 LBFGS steps, step: 0.0000782913
 Total gradient=      0.0000171 subspace gradient=      0.0000171 EF step length=      0.0002537

                           **** CONVERGED ****


Elapsed time=                             0.78
# of energy calls=                      0 time=       0.00 %=   0.00
# of energy+gradient calls=           139 time=       0.66 %=  84.58
# of energy+gradient+Hessian calls=     0 time=       0.00 %=   0.00
