
 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  3 MINUTES 39.29 SECONDS                    Energy=     -337.1978934425 GEMAX=        0.0000237287
 Energy for last cycle=                                -337.1978934425 hartree
 RMS force:                                               0.0002584796   |gradient|=.3467867378E-02
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.32 SECONDS                    Energy=     -337.1975146513 GEMAX=        0.0000268882
 CPU time for CPMD call :    0 HOURS  1 MINUTES 46.18 SECONDS                    Energy=     -337.1975319037 GEMAX=        0.0000219687
 Eigenvalue and RMS force=    0.4627062500        0.5363811229E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 38.76 SECONDS                    Energy=     -337.1975811213 GEMAX=        0.0000205368
 CPU time for CPMD call :    0 HOURS  2 MINUTES  0.18 SECONDS                    Energy=     -337.1975990818 GEMAX=        0.0000151280
 Eigenvalue and RMS force=    0.3791761875        0.4746530526E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 41.80 SECONDS                    Energy=     -337.1976785617 GEMAX=        0.0000192107
 CPU time for CPMD call :    0 HOURS  1 MINUTES 39.16 SECONDS                    Energy=     -337.1976938971 GEMAX=        0.0000203335
 Eigenvalue and RMS force=    0.2590163750        0.3302507632E-01 after      2 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 48.27 SECONDS                    Energy=     -337.1977512496 GEMAX=        0.0000146631
 CPU time for CPMD call :    0 HOURS  1 MINUTES 54.09 SECONDS                    Energy=     -337.1977646263 GEMAX=        0.0000150628
 Eigenvalue and RMS force=    0.1693806875        0.2403491252E-01 after      3 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES  1.40 SECONDS                    Energy=     -337.1977972074 GEMAX=        0.0000213291
 CPU time for CPMD call :    0 HOURS  1 MINUTES 15.00 SECONDS                    Energy=     -337.1978053117 GEMAX=        0.0000271415
 Eigenvalue and RMS force=    0.1152286875        0.1111607287E-01 after      4 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 24.34 SECONDS                    Energy=     -337.1978144579 GEMAX=        0.0000286308
 CPU time for CPMD call :    0 HOURS  2 MINUTES  7.14 SECONDS                    Energy=     -337.1978279916 GEMAX=        0.0000104627
 Eigenvalue and RMS force=    0.9027218752E-01    0.9589764884E-02 after      5 steps, step: 0.1173167516
 CPU time for CPMD call :    0 HOURS  1 MINUTES 52.04 SECONDS                    Energy=     -337.1978391727 GEMAX=        0.0000170674
 CPU time for CPMD call :    0 HOURS  1 MINUTES 37.95 SECONDS                    Energy=     -337.1978477441 GEMAX=        0.0000141586
 Eigenvalue and RMS force=    0.6248012500E-01    0.9321590192E-02 after      6 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 29.09 SECONDS                    Energy=     -337.1978553809 GEMAX=        0.0000237823
 CPU time for CPMD call :    0 HOURS  1 MINUTES 14.27 SECONDS                    Energy=     -337.1978636629 GEMAX=        0.0000216964
 Eigenvalue and RMS force=    0.4240075000E-01    0.1289205747E-01 after      7 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.51 SECONDS                    Energy=     -337.1978578088 GEMAX=        0.0000197846
 CPU time for CPMD call :    0 HOURS  1 MINUTES 25.61 SECONDS                    Energy=     -337.1978671999 GEMAX=        0.0000193757
 Eigenvalue and RMS force=    0.3867268752E-01    0.1751105029E-01 after      8 steps, step: 0.1108241770
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.04 SECONDS                    Energy=     -337.1978705648 GEMAX=        0.0000239669
 CPU time for CPMD call :    0 HOURS  1 MINUTES 25.17 SECONDS                    Energy=     -337.1978805262 GEMAX=        0.0000228162
 Eigenvalue and RMS force=    0.2237125003E-01    0.8180521460E-02 after      9 steps, step: 0.0809883033
 CPU time for CPMD call :    0 HOURS  1 MINUTES 45.66 SECONDS                    Energy=     -337.1978969375 GEMAX=        0.0000240369
 CPU time for CPMD call :    0 HOURS  1 MINUTES 53.51 SECONDS                    Energy=     -337.1979043178 GEMAX=        0.0000264170
 Eigenvalue and RMS force=   -0.8981437496E-02    0.1936445678E-01 after     10 steps, step: 0.1035005570
 **WARNING - Smallest eigenvalue did not converge, value= -0.8981437E-02 RMS force=  0.1936446E-01
 Diagonal inverse Hessian elements are now         0.2862569160
 Overlap with previous vector=      7.3161367
 CPU time for CPMD call :    0 HOURS  3 MINUTES 20.11 SECONDS                    Energy=     -337.1978961806 GEMAX=        0.0000216426
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.363522E-03   -0.898144E-02  0.404087E-01 0.136364E+00    0.729421E-01
 -------------------------------------------------------------------------------
 Resetting LBFGS minimiser
 Energy and RMS force=     -337.1978961806        0.0005205640 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.64 SECONDS                    Energy=     -337.1978972511 GEMAX=        0.0000204695
 Energy and RMS force=     -337.1978972511        0.0005251143 after      1 LBFGS steps, step: 0.0000048777
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 48.35 SECONDS                    Energy=     -337.1978984307 GEMAX=        0.0000357046
 Energy and RMS force=     -337.1978984307        0.0005256319 after      2 LBFGS steps, step: 0.0001843608
 CPU time for CPMD call :    0 HOURS  3 MINUTES 15.91 SECONDS                    Energy=     -337.1980447917 GEMAX=        0.0000189244
 Energy and RMS force=     -337.1980447917        0.0009375896 after      3 LBFGS steps, step: 0.0150199763

 Beginning of optimization cycle    2.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 20.86 SECONDS                    Energy=     -337.1981536684 GEMAX=        0.0000224673
 CPU time for CPMD call :    0 HOURS  2 MINUTES 31.52 SECONDS                    Energy=     -337.1979397313 GEMAX=        0.0000251433
 Eigenvalue and RMS force=   -0.2385187479E-02    0.2062612085E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 43.05 SECONDS                    Energy=     -337.1982317065 GEMAX=        0.0000271333
 CPU time for CPMD call :    0 HOURS  2 MINUTES 21.49 SECONDS                    Energy=     -337.1979281523 GEMAX=        0.0000228546
 Eigenvalue and RMS force=   -0.4392212499E-01    0.2539737320E-01 after      1 steps, step: 0.1000000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  2 MINUTES 29.76 SECONDS                    Energy=     -337.1983916272 GEMAX=        0.0000224016
 CPU time for CPMD call :    0 HOURS  2 MINUTES 14.49 SECONDS                    Energy=     -337.1979022839 GEMAX=        0.0000254670
 Eigenvalue and RMS force=   -0.1277048125        0.3750818647E-01 after      2 steps, step: 0.2000000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  2 MINUTES 33.57 SECONDS                    Energy=     -337.1985568930 GEMAX=        0.0000220640
 CPU time for CPMD call :    0 HOURS  2 MINUTES  9.28 SECONDS                    Energy=     -337.1979082427 GEMAX=        0.0000213738
 Eigenvalue and RMS force=   -0.2347201875        0.4054968456E-01 after      3 steps, step: 0.2000000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  2 MINUTES  5.94 SECONDS                    Energy=     -337.1986966227 GEMAX=        0.0000191523
 CPU time for CPMD call :    0 HOURS  1 MINUTES 42.47 SECONDS                    Energy=     -337.1979044963 GEMAX=        0.0000270979
 Eigenvalue and RMS force=   -0.3197097500        0.4408004967E-01 after      4 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.24 SECONDS                    Energy=     -337.1987908349 GEMAX=        0.0000269714
 CPU time for CPMD call :    0 HOURS  2 MINUTES  9.73 SECONDS                    Energy=     -337.1979012664 GEMAX=        0.0000241690
 Eigenvalue and RMS force=   -0.3765736875        0.4969589020E-01 after      5 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 17.31 SECONDS                    Energy=     -337.1988354259 GEMAX=        0.0000258341
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.44 SECONDS                    Energy=     -337.1979137121 GEMAX=        0.0000224978
 Eigenvalue and RMS force=   -0.4122216250        0.3580927346E-01 after      6 steps, step: 0.1311406038
 CPU time for CPMD call :    0 HOURS  1 MINUTES 21.53 SECONDS                    Energy=     -337.1988844127 GEMAX=        0.0000241728
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.26 SECONDS                    Energy=     -337.1979152679 GEMAX=        0.0000220093
 Eigenvalue and RMS force=   -0.4438107500        0.3097381235E-01 after      7 steps, step: 0.1430578872
 CPU time for CPMD call :    0 HOURS  1 MINUTES 37.32 SECONDS                    Energy=     -337.1989167536 GEMAX=        0.0000224590
 CPU time for CPMD call :    0 HOURS  1 MINUTES 32.93 SECONDS                    Energy=     -337.1979273224 GEMAX=        0.0000205727
 Eigenvalue and RMS force=   -0.4715578750        0.1744482169E-01 after      8 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 36.12 SECONDS                    Energy=     -337.1989322011 GEMAX=        0.0000202580
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.49 SECONDS                    Energy=     -337.1979253273 GEMAX=        0.0000182459
 Eigenvalue and RMS force=   -0.4799656250        0.1829402580E-01 after      9 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.35 SECONDS                    Energy=     -337.1989405441 GEMAX=        0.0000185614
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.75 SECONDS                    Energy=     -337.1979223861 GEMAX=        0.0000166661
 Eigenvalue and RMS force=   -0.4833417500        0.1963429889E-01 after     10 steps, step: 0.2000000000
 **WARNING - Smallest eigenvalue did not converge, value= -0.4833418     RMS force=  0.1963430E-01
 Diagonal inverse Hessian elements are now         0.5214109506
 Overlap with previous vector=      0.3930599
 CPU time for CPMD call :    0 HOURS  3 MINUTES 10.04 SECONDS                    Energy=     -337.1978797075 GEMAX=        0.0000191353
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.116337E-01   -0.483342E+00 -0.240553E-01 0.123967E+00    0.175564E+00
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1978797075        0.0003432884 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 56.18 SECONDS                    Energy=     -337.1978832946 GEMAX=        0.0000310554
 Energy and RMS force=     -337.1978832946        0.0004182206 after      1 LBFGS steps, step: 0.0030951586
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.03 SECONDS                    Energy=     -337.1978813530 GEMAX=        0.0000170755
 energy increased from     -337.1978832946 to  -337.1978813530 decreasing step to      0.00023597
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.91 SECONDS                    Energy=     -337.1978830954 GEMAX=        0.0000487232
 energy increased from     -337.1978832946 to  -337.1978830954 decreasing step to      0.00002360
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.79 SECONDS                    Energy=     -337.1978867434 GEMAX=        0.0000121801
 Energy and RMS force=     -337.1978867434        0.0002754177 after      2 LBFGS steps, step: 0.0000235975
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.58 SECONDS                    Energy=     -337.1978923537 GEMAX=        0.0000180548
 Energy and RMS force=     -337.1978923537        0.0003534762 after      3 LBFGS steps, step: 0.0036250961

 Beginning of optimization cycle    3.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES  6.73 SECONDS                    Energy=     -337.1983165611 GEMAX=        0.0000172538
 CPU time for CPMD call :    0 HOURS  4 MINUTES  6.33 SECONDS                    Energy=     -337.1982225511 GEMAX=        0.0000187679
 Eigenvalue and RMS force=   -0.4715030000        0.1735990951E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.95 SECONDS                    Energy=     -337.1983319450 GEMAX=        0.0000133374
 CPU time for CPMD call :    0 HOURS  1 MINUTES 30.66 SECONDS                    Energy=     -337.1982215976 GEMAX=        0.0000164957
 Eigenvalue and RMS force=   -0.4805220000        0.1926762200E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.31 SECONDS                    Energy=     -337.1983315810 GEMAX=        0.0000188707
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.61 SECONDS                    Energy=     -337.1982282980 GEMAX=        0.0000280539
 Eigenvalue and RMS force=   -0.4844822500        0.8807596441E-02 after      2 steps, step: 0.0397789661
 CPU time for CPMD call :    0 HOURS  0 MINUTES 46.68 SECONDS                    Energy=     -337.1983335858 GEMAX=        0.0000315521
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.58 SECONDS                    Energy=     -337.1982281541 GEMAX=        0.0000469533
 Eigenvalue and RMS force=   -0.4856453125        0.6686240776E-02 after      3 steps, step: 0.0169276690
 CPU time for CPMD call :    0 HOURS  1 MINUTES 32.77 SECONDS                    Energy=     -337.1983369436 GEMAX=        0.0000203465
 CPU time for CPMD call :    0 HOURS  1 MINUTES 18.10 SECONDS                    Energy=     -337.1982285424 GEMAX=        0.0000314473
 Eigenvalue and RMS force=   -0.4879866250        0.4907337450E-02 after      4 steps, step: 0.0397268966
 Smallest eigenvalue converged in    4 steps. Eigenvalue=     -0.4879866 RMS force=      0.0049073
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      0.9925323
 CPU time for CPMD call :    0 HOURS  1 MINUTES 56.92 SECONDS                    Energy=     -337.1978896235 GEMAX=        0.0000196457
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.194949E-02   -0.487987E+00 -0.399490E-02 0.112697E+00    0.842797E+00
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1978896235        0.0002997977 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.09 SECONDS                    Energy=     -337.1978978537 GEMAX=        0.0000174611
 Energy and RMS force=     -337.1978978537        0.0001796441 after      1 LBFGS steps, step: 0.0033691661
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.85 SECONDS                    Energy=     -337.1979006592 GEMAX=        0.0000146806
 Energy and RMS force=     -337.1979006592        0.0001605538 after      2 LBFGS steps, step: 0.0011723815
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.21 SECONDS                    Energy=     -337.1979041939 GEMAX=        0.0000136533
 Energy and RMS force=     -337.1979041939        0.0002367085 after      3 LBFGS steps, step: 0.0025361111

 Beginning of optimization cycle    4.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES  3.18 SECONDS                    Energy=     -337.1982660348 GEMAX=        0.0000188419
 CPU time for CPMD call :    0 HOURS  4 MINUTES  7.70 SECONDS                    Energy=     -337.1983090932 GEMAX=        0.0000219118
 Eigenvalue and RMS force=   -0.4792126250        0.3035454409E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4792126 RMS force=      0.0030355
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.10 SECONDS                    Energy=     -337.1979037311 GEMAX=        0.0000242420
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.648210E-03   -0.479213E+00 -0.135265E-02 0.102452E+00    0.342443E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1979037311        0.0003032488 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 28.63 SECONDS                    Energy=     -337.1979070806 GEMAX=        0.0000151268
 Energy and RMS force=     -337.1979070806        0.0001673621 after      1 LBFGS steps, step: 0.0015751096
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.29 SECONDS                    Energy=     -337.1979110140 GEMAX=        0.0000175631
 Energy and RMS force=     -337.1979110140        0.0000832832 after      2 LBFGS steps, step: 0.0018917875
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.55 SECONDS                    Energy=     -337.1979114457 GEMAX=        0.0000284306
 Energy and RMS force=     -337.1979114457        0.0001218819 after      3 LBFGS steps, step: 0.0005497492
 CPU time for CPMD call :    0 HOURS  1 MINUTES 26.51 SECONDS                    Energy=     -337.1979132081 GEMAX=        0.0000190685
 Energy and RMS force=     -337.1979132081        0.0001574656 after      4 LBFGS steps, step: 0.0015927625
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.05 SECONDS                    Energy=     -337.1979133357 GEMAX=        0.0000344972
 Energy and RMS force=     -337.1979133357        0.0002239919 after      5 LBFGS steps, step: 0.0007042840
 CPU time for CPMD call :    0 HOURS  1 MINUTES 23.80 SECONDS                    Energy=     -337.1979068642 GEMAX=        0.0000137852
 energy increased from     -337.1979133357 to  -337.1979068642 decreasing step to      0.00055468
 CPU time for CPMD call :    0 HOURS  1 MINUTES 19.60 SECONDS                    Energy=     -337.1979140925 GEMAX=        0.0000098899
 Energy and RMS force=     -337.1979140925        0.0002695110 after      6 LBFGS steps, step: 0.0005546848
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.84 SECONDS                    Energy=     -337.1979151223 GEMAX=        0.0000171024
 Energy and RMS force=     -337.1979151223        0.0001884426 after      7 LBFGS steps, step: 0.0007168194
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.90 SECONDS                    Energy=     -337.1979159373 GEMAX=        0.0000276447
 Energy and RMS force=     -337.1979159373        0.0001437511 after      8 LBFGS steps, step: 0.0004727435
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.56 SECONDS                    Energy=     -337.1979172307 GEMAX=        0.0000450675
 Energy and RMS force=     -337.1979172307        0.0001524313 after      9 LBFGS steps, step: 0.0011151181
 CPU time for CPMD call :    0 HOURS  1 MINUTES 51.06 SECONDS                    Energy=     -337.1979219620 GEMAX=        0.0000076853
 Energy and RMS force=     -337.1979219620        0.0001173599 after     10 LBFGS steps, step: 0.0020978564

 Beginning of optimization cycle    5.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES  4.75 SECONDS                    Energy=     -337.1982537016 GEMAX=        0.0000192428
 CPU time for CPMD call :    0 HOURS  4 MINUTES  4.67 SECONDS                    Energy=     -337.1983484299 GEMAX=        0.0000196283
 Eigenvalue and RMS force=   -0.4738796875        0.3120095926E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4738797 RMS force=      0.0031201
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.57 SECONDS                    Energy=     -337.1979202236 GEMAX=        0.0000142851
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.834697E-03   -0.473880E+00  0.176141E-02 0.931382E-01    0.292505E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1979202236        0.0002173123 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  2 MINUTES  8.46 SECONDS                    Energy=     -337.1978043852 GEMAX=        0.0000258814
 energy increased from     -337.1979202236 to  -337.1978043852 decreasing step to      0.00462346
 CPU time for CPMD call :    0 HOURS  2 MINUTES  2.27 SECONDS                    Energy=     -337.1979179601 GEMAX=        0.0000175746
 energy increased from     -337.1979202236 to  -337.1979179601 decreasing step to      0.00046235
 CPU time for CPMD call :    0 HOURS  1 MINUTES 29.93 SECONDS                    Energy=     -337.1979162830 GEMAX=        0.0000132879
 energy increased from     -337.1979202236 to  -337.1979162830 decreasing step to      0.00004623
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.19 SECONDS                    Energy=     -337.1979174233 GEMAX=        0.0000083008
 energy increased from     -337.1979202236 to  -337.1979174233 decreasing step to      0.00000462
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.43 SECONDS                    Energy=     -337.1979186935 GEMAX=        0.0000138801
 energy increased from     -337.1979202236 to  -337.1979186935 decreasing step to      0.00000046
 CPU time for CPMD call :    0 HOURS  0 MINUTES 48.34 SECONDS                    Energy=     -337.1979193358 GEMAX=        0.0000231626
 energy increased from     -337.1979202236 to  -337.1979193358 decreasing step to      0.00000005
 CPU time for CPMD call :    0 HOURS  0 MINUTES 46.82 SECONDS                    Energy=     -337.1979196035 GEMAX=        0.0000387896
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  1 MINUTES 23.43 SECONDS                    Energy=     -337.1979205556 GEMAX=        0.0000028527
 Energy and RMS force=     -337.1979205556        0.0001570472 after      1 LBFGS steps, step: 0.0001710916
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 23.73 SECONDS                    Energy=     -337.1979247822 GEMAX=        0.0000130928
 Energy and RMS force=     -337.1979247822        0.0003331552 after      2 LBFGS steps, step: 0.0060612426
 CPU time for CPMD call :    0 HOURS  1 MINUTES 31.50 SECONDS                    Energy=     -337.1979234883 GEMAX=        0.0000059168
 energy increased from     -337.1979247822 to  -337.1979234883 decreasing step to      0.00040917
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.64 SECONDS                    Energy=     -337.1979263639 GEMAX=        0.0000060387
 Energy and RMS force=     -337.1979263639        0.0002574939 after      3 LBFGS steps, step: 0.0004091739
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.31 SECONDS                    Energy=     -337.1979243786 GEMAX=        0.0000110765
 energy increased from     -337.1979263639 to  -337.1979243786 decreasing step to      0.00032900
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.30 SECONDS                    Energy=     -337.1979266567 GEMAX=        0.0000108262
 Energy and RMS force=     -337.1979266567        0.0002932845 after      4 LBFGS steps, step: 0.0003290017
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.52 SECONDS                    Energy=     -337.1979236089 GEMAX=        0.0000068123
 energy increased from     -337.1979266567 to  -337.1979236089 decreasing step to      0.00031636
 CPU time for CPMD call :    0 HOURS  1 MINUTES 26.01 SECONDS                    Energy=     -337.1979270422 GEMAX=        0.0000050898
 Energy and RMS force=     -337.1979270422        0.0001990275 after      5 LBFGS steps, step: 0.0003163585
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.56 SECONDS                    Energy=     -337.1979275268 GEMAX=        0.0000084367
 Energy and RMS force=     -337.1979275268        0.0001414242 after      6 LBFGS steps, step: 0.0004299517
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.17 SECONDS                    Energy=     -337.1979282185 GEMAX=        0.0000133194
 Energy and RMS force=     -337.1979282185        0.0001086095 after      7 LBFGS steps, step: 0.0005457943
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.14 SECONDS                    Energy=     -337.1979287220 GEMAX=        0.0000212345
 Energy and RMS force=     -337.1979287220        0.0001382600 after      8 LBFGS steps, step: 0.0016133702
 CPU time for CPMD call :    0 HOURS  1 MINUTES 23.99 SECONDS                    Energy=     -337.1979333727 GEMAX=        0.0000127770
 Energy and RMS force=     -337.1979333727        0.0001649076 after      9 LBFGS steps, step: 0.0043741900
 CPU time for CPMD call :    0 HOURS  1 MINUTES 26.97 SECONDS                    Energy=     -337.1979313352 GEMAX=        0.0000070974
 energy increased from     -337.1979333727 to  -337.1979313352 decreasing step to      0.00032422
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.61 SECONDS                    Energy=     -337.1979341085 GEMAX=        0.0000058517
 Energy and RMS force=     -337.1979341085        0.0001012671 after     10 LBFGS steps, step: 0.0003242207

 Beginning of optimization cycle    6.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 48.32 SECONDS                    Energy=     -337.1982996700 GEMAX=        0.0000195429
 CPU time for CPMD call :    0 HOURS  3 MINUTES 42.36 SECONDS                    Energy=     -337.1983258212 GEMAX=        0.0000190397
 Eigenvalue and RMS force=   -0.4732963750        0.3182261735E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4732964 RMS force=      0.0031823
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.58 SECONDS                    Energy=     -337.1979335283 GEMAX=        0.0000085085
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.468265E-03   -0.473296E+00  0.989368E-03 0.846711E-01    0.362796E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1979335283        0.0001669468 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 45.09 SECONDS                    Energy=     -337.1979336674 GEMAX=        0.0000265931
 Energy and RMS force=     -337.1979336674        0.0001865650 after      1 LBFGS steps, step: 0.0006231225
 CPU time for CPMD call :    0 HOURS  4 MINUTES 13.44 SECONDS                    Energy=     -337.1945003249 GEMAX=        0.0000222650
 energy increased from     -337.1979336674 to  -337.1945003249 decreasing step to      0.01605344
 CPU time for CPMD call :    0 HOURS  3 MINUTES 18.39 SECONDS                    Energy=     -337.1978864816 GEMAX=        0.0000267794
 energy increased from     -337.1979336674 to  -337.1978864816 decreasing step to      0.00160534
 CPU time for CPMD call :    0 HOURS  1 MINUTES 59.42 SECONDS                    Energy=     -337.1979148132 GEMAX=        0.0000247197
 energy increased from     -337.1979336674 to  -337.1979148132 decreasing step to      0.00016053
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.54 SECONDS                    Energy=     -337.1979185535 GEMAX=        0.0000223824
 energy increased from     -337.1979336674 to  -337.1979185535 decreasing step to      0.00001605
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.67 SECONDS                    Energy=     -337.1979204283 GEMAX=        0.0000211645
 energy increased from     -337.1979336674 to  -337.1979204283 decreasing step to      0.00000161
 CPU time for CPMD call :    0 HOURS  0 MINUTES 45.36 SECONDS                    Energy=     -337.1979222192 GEMAX=        0.0000281177
 energy increased from     -337.1979336674 to  -337.1979222192 decreasing step to      0.00000016
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.97 SECONDS                    Energy=     -337.1979236713 GEMAX=        0.0000488339
  in mylbfgs LBFGS step cannot find a lower energy - try again
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 14.31 SECONDS                    Energy=     -337.1979267300 GEMAX=        0.0000156614
 energy increased from     -337.1979336674 to  -337.1979267300 decreasing step to      0.00006565
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.37 SECONDS                    Energy=     -337.1979263792 GEMAX=        0.0000352268
 energy increased from     -337.1979336674 to  -337.1979263792 decreasing step to      0.00000657
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.92 SECONDS                    Energy=     -337.1979288658 GEMAX=        0.0000135404
 energy increased from     -337.1979336674 to  -337.1979288658 decreasing step to      0.00000066
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.80 SECONDS                    Energy=     -337.1979295036 GEMAX=        0.0000135759
 energy increased from     -337.1979336674 to  -337.1979295036 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.85 SECONDS                    Energy=     -337.1979300575 GEMAX=        0.0000234907
 energy increased from     -337.1979336674 to  -337.1979300575 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.80 SECONDS                    Energy=     -337.1979305182 GEMAX=        0.0000402704
 energy increased from     -337.1979336674 to  -337.1979305182 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.67 SECONDS                    Energy=     -337.1979313411 GEMAX=        0.0000100596
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.57 SECONDS                    Energy=     -337.1979316872 GEMAX=        0.0000095798
 energy increased from     -337.1979336674 to  -337.1979316872 decreasing step to      0.00000016
 CPU time for CPMD call :    0 HOURS  0 MINUTES 46.10 SECONDS                    Energy=     -337.1979319919 GEMAX=        0.0000090466
 energy increased from     -337.1979336674 to  -337.1979319919 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.99 SECONDS                    Energy=     -337.1979322619 GEMAX=        0.0000104989
 energy increased from     -337.1979336674 to  -337.1979322619 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.10 SECONDS                    Energy=     -337.1979324978 GEMAX=        0.0000180892
 energy increased from     -337.1979336674 to  -337.1979324978 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 46.55 SECONDS                    Energy=     -337.1979326942 GEMAX=        0.0000310375
 energy increased from     -337.1979336674 to  -337.1979326942 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.03 SECONDS                    Energy=     -337.1979330466 GEMAX=        0.0000069728
 energy increased from     -337.1979336674 to  -337.1979330466 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.07 SECONDS                    Energy=     -337.1979332069 GEMAX=        0.0000068084
  in mylbfgs LBFGS step cannot find a lower energy - try again
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 46.08 SECONDS                    Energy=     -337.1979333499 GEMAX=        0.0000064963
 energy increased from     -337.1979336674 to  -337.1979333499 decreasing step to      0.00000003
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.96 SECONDS                    Energy=     -337.1979334779 GEMAX=        0.0000061875
 energy increased from     -337.1979336674 to  -337.1979334779 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.24 SECONDS                    Energy=     -337.1979335923 GEMAX=        0.0000091675
 energy increased from     -337.1979336674 to  -337.1979335923 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.56 SECONDS                    Energy=     -337.1979336917 GEMAX=        0.0000158224
 Energy and RMS force=     -337.1979336917        0.0001290535 after      2 LBFGS steps, step: 0.0000000003
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.47 SECONDS                    Energy=     -337.1979337725 GEMAX=        0.0000273961
 Energy and RMS force=     -337.1979337725        0.0001280619 after      3 LBFGS steps, step: 0.0000000745
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.51 SECONDS                    Energy=     -337.1979338249 GEMAX=        0.0000473626
 Energy and RMS force=     -337.1979338249        0.0001269555 after      4 LBFGS steps, step: 0.0000076863
 CPU time for CPMD call :    0 HOURS  1 MINUTES 43.17 SECONDS                    Energy=     -337.1979179409 GEMAX=        0.0000170405
 energy increased from     -337.1979338249 to  -337.1979179409 decreasing step to      0.00133153
 CPU time for CPMD call :    0 HOURS  1 MINUTES 46.76 SECONDS                    Energy=     -337.1979341882 GEMAX=        0.0000108806
 Energy and RMS force=     -337.1979341882        0.0001477504 after      5 LBFGS steps, step: 0.0013315288
 CPU time for CPMD call :    0 HOURS  5 MINUTES 28.66 SECONDS                    Energy=     -337.1941124601 GEMAX=        0.0000247387
 energy increased from     -337.1979341882 to  -337.1941124601 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  3 MINUTES 40.30 SECONDS                    Energy=     -337.1978899841 GEMAX=        0.0000249230
 energy increased from     -337.1979341882 to  -337.1978899841 decreasing step to      0.00200000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 49.79 SECONDS                    Energy=     -337.1979343555 GEMAX=        0.0000082080
 Energy and RMS force=     -337.1979343555        0.0001233844 after      6 LBFGS steps, step: 0.0020000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 53.60 SECONDS                    Energy=     -337.1979377977 GEMAX=        0.0000060839
 Energy and RMS force=     -337.1979377977        0.0001362805 after      7 LBFGS steps, step: 0.0040735394
 CPU time for CPMD call :    0 HOURS  1 MINUTES 48.98 SECONDS                    Energy=     -337.1979346088 GEMAX=        0.0000059765
 energy increased from     -337.1979377977 to  -337.1979346088 decreasing step to      0.00042786
 CPU time for CPMD call :    0 HOURS  1 MINUTES 51.70 SECONDS                    Energy=     -337.1979385397 GEMAX=        0.0000047500
 Energy and RMS force=     -337.1979385397        0.0001450934 after      8 LBFGS steps, step: 0.0004278650
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 41.41 SECONDS                    Energy=     -337.1979405311 GEMAX=        0.0000042768
 Energy and RMS force=     -337.1979405311        0.0001671940 after      9 LBFGS steps, step: 0.0043990948
 CPU time for CPMD call :    0 HOURS  1 MINUTES 30.86 SECONDS                    Energy=     -337.1979420991 GEMAX=        0.0000048993
 Energy and RMS force=     -337.1979420991        0.0001758044 after     10 LBFGS steps, step: 0.0030022514

 Beginning of optimization cycle    7.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  6 MINUTES 15.31 SECONDS                    Energy=     -337.1983344267 GEMAX=        0.0000080213
 CPU time for CPMD call :    0 HOURS  6 MINUTES 18.89 SECONDS                    Energy=     -337.1983210130 GEMAX=        0.0000083105
 Eigenvalue and RMS force=   -0.4820259375        0.3528209813E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4820259 RMS force=      0.0035282
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.20 SECONDS                    Energy=     -337.1979421596 GEMAX=        0.0000044243
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.137205E-03   -0.482026E+00 -0.284642E-03 0.769737E-01    0.357341E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1979421596        0.0001685960 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 37.67 SECONDS                    Energy=     -337.1979415934 GEMAX=        0.0000047889
 energy increased from     -337.1979421596 to  -337.1979415934 decreasing step to      0.00031187
 CPU time for CPMD call :    0 HOURS  1 MINUTES 38.59 SECONDS                    Energy=     -337.1979425903 GEMAX=        0.0000037606
 Energy and RMS force=     -337.1979425903        0.0001621530 after      1 LBFGS steps, step: 0.0003118748
 CPU time for CPMD call :    0 HOURS  1 MINUTES 48.18 SECONDS                    Energy=     -337.1979394971 GEMAX=        0.0000037101
 energy increased from     -337.1979425903 to  -337.1979394971 decreasing step to      0.00037693
 CPU time for CPMD call :    0 HOURS  1 MINUTES 21.16 SECONDS                    Energy=     -337.1979425555 GEMAX=        0.0000035849
 energy increased from     -337.1979425903 to  -337.1979425555 decreasing step to      0.00003769
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.68 SECONDS                    Energy=     -337.1979424967 GEMAX=        0.0000095508
 energy increased from     -337.1979425903 to  -337.1979424967 decreasing step to      0.00000377
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.97 SECONDS                    Energy=     -337.1979425838 GEMAX=        0.0000111489
 energy increased from     -337.1979425903 to  -337.1979425838 decreasing step to      0.00000038
 CPU time for CPMD call :    0 HOURS  0 MINUTES 57.18 SECONDS                    Energy=     -337.1979427589 GEMAX=        0.0000025317
 Energy and RMS force=     -337.1979427589        0.0001441972 after      2 LBFGS steps, step: 0.0000003769
 CPU time for CPMD call :    0 HOURS  1 MINUTES 18.71 SECONDS                    Energy=     -337.1979426455 GEMAX=        0.0000030747
 energy increased from     -337.1979427589 to  -337.1979426455 decreasing step to      0.00015785
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.65 SECONDS                    Energy=     -337.1979428368 GEMAX=        0.0000031110
 Energy and RMS force=     -337.1979428368        0.0001549743 after      3 LBFGS steps, step: 0.0001578493
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.48 SECONDS                    Energy=     -337.1979431901 GEMAX=        0.0000017821
 Energy and RMS force=     -337.1979431901        0.0001266153 after      4 LBFGS steps, step: 0.0002765805
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 52.88 SECONDS                    Energy=     -337.1979278534 GEMAX=        0.0000056834
 energy increased from     -337.1979431901 to  -337.1979278534 decreasing step to      0.00075825
 CPU time for CPMD call :    0 HOURS  1 MINUTES 40.12 SECONDS                    Energy=     -337.1979434084 GEMAX=        0.0000058757
 Energy and RMS force=     -337.1979434084        0.0001243536 after      5 LBFGS steps, step: 0.0007582453
 CPU time for CPMD call :    0 HOURS  1 MINUTES 26.66 SECONDS                    Energy=     -337.1979461062 GEMAX=        0.0000092859
 Energy and RMS force=     -337.1979461062        0.0001981305 after      6 LBFGS steps, step: 0.0049314159
 CPU time for CPMD call :    0 HOURS  1 MINUTES 18.56 SECONDS                    Energy=     -337.1979450351 GEMAX=        0.0000048094
 energy increased from     -337.1979461062 to  -337.1979450351 decreasing step to      0.00025115
 CPU time for CPMD call :    0 HOURS  1 MINUTES 21.81 SECONDS                    Energy=     -337.1979469510 GEMAX=        0.0000036396
 Energy and RMS force=     -337.1979469510        0.0001669807 after      7 LBFGS steps, step: 0.0002511464
 CPU time for CPMD call :    0 HOURS  1 MINUTES 45.94 SECONDS                    Energy=     -337.1979198159 GEMAX=        0.0000062686
 energy increased from     -337.1979469510 to  -337.1979198159 decreasing step to      0.00082113
 CPU time for CPMD call :    0 HOURS  1 MINUTES 56.68 SECONDS                    Energy=     -337.1979467732 GEMAX=        0.0000057775
 energy increased from     -337.1979469510 to  -337.1979467732 decreasing step to      0.00008211
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.65 SECONDS                    Energy=     -337.1979469638 GEMAX=        0.0000077087
 Energy and RMS force=     -337.1979469638        0.0001607564 after      8 LBFGS steps, step: 0.0000821126
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 17.34 SECONDS                    Energy=     -337.1979478682 GEMAX=        0.0000050955
 Energy and RMS force=     -337.1979478682        0.0001678734 after      9 LBFGS steps, step: 0.0027040721
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.28 SECONDS                    Energy=     -337.1979453929 GEMAX=        0.0000071186
 energy increased from     -337.1979478682 to  -337.1979453929 decreasing step to      0.00040385
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.28 SECONDS                    Energy=     -337.1979480528 GEMAX=        0.0000076014
 Energy and RMS force=     -337.1979480528        0.0001862025 after     10 LBFGS steps, step: 0.0004038530

 Beginning of optimization cycle    8.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  6 MINUTES 35.13 SECONDS                    Energy=     -337.1983352118 GEMAX=        0.0000079395
 CPU time for CPMD call :    0 HOURS  6 MINUTES 22.10 SECONDS                    Energy=     -337.1983311135 GEMAX=        0.0000089522
 Eigenvalue and RMS force=   -0.4813873125        0.3524421023E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4813873 RMS force=      0.0035244
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.44 SECONDS                    Energy=     -337.1979483442 GEMAX=        0.0000125818
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.633534E-04   -0.481387E+00  0.131606E-03 0.699761E-01    0.435215E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1979483442        0.0001249619 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.38 SECONDS                    Energy=     -337.1979483955 GEMAX=        0.0000047272
 Energy and RMS force=     -337.1979483955        0.0001713041 after      1 LBFGS steps, step: 0.0021328205
 CPU time for CPMD call :    0 HOURS  1 MINUTES 35.13 SECONDS                    Energy=     -337.1979500376 GEMAX=        0.0000027376
 Energy and RMS force=     -337.1979500376        0.0001018032 after      2 LBFGS steps, step: 0.0019275807
 CPU time for CPMD call :    0 HOURS  0 MINUTES 45.53 SECONDS                    Energy=     -337.1979501280 GEMAX=        0.0000106536
 Energy and RMS force=     -337.1979501280        0.0001117643 after      3 LBFGS steps, step: 0.0007972947
 CPU time for CPMD call :    0 HOURS  1 MINUTES 18.67 SECONDS                    Energy=     -337.1979506114 GEMAX=        0.0000026739
 Energy and RMS force=     -337.1979506114        0.0001152201 after      4 LBFGS steps, step: 0.0006020543
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.10 SECONDS                    Energy=     -337.1979510642 GEMAX=        0.0000023192
 Energy and RMS force=     -337.1979510642        0.0000809312 after      5 LBFGS steps, step: 0.0004410080
 CPU time for CPMD call :    0 HOURS  1 MINUTES 32.92 SECONDS                    Energy=     -337.1979530984 GEMAX=        0.0000043592
 Energy and RMS force=     -337.1979530984        0.0001382099 after      6 LBFGS steps, step: 0.0031904193
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.38 SECONDS                    Energy=     -337.1979544375 GEMAX=        0.0000042183
 Energy and RMS force=     -337.1979544375        0.0000585189 after      7 LBFGS steps, step: 0.0010872217
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.82 SECONDS                    Energy=     -337.1979553558 GEMAX=        0.0000056278
 Energy and RMS force=     -337.1979553558        0.0000606095 after      8 LBFGS steps, step: 0.0011716785
 CPU time for CPMD call :    0 HOURS  1 MINUTES 17.17 SECONDS                    Energy=     -337.1979553072 GEMAX=        0.0000031823
 energy increased from     -337.1979553558 to  -337.1979553072 decreasing step to      0.00008370
 CPU time for CPMD call :    0 HOURS  1 MINUTES 26.31 SECONDS                    Energy=     -337.1979557378 GEMAX=        0.0000036754
 Energy and RMS force=     -337.1979557378        0.0000677705 after      9 LBFGS steps, step: 0.0000836958
 CPU time for CPMD call :    0 HOURS  1 MINUTES 26.17 SECONDS                    Energy=     -337.1979558931 GEMAX=        0.0000030225
 Energy and RMS force=     -337.1979558931        0.0000869863 after     10 LBFGS steps, step: 0.0008275320

 Beginning of optimization cycle    9.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  6 MINUTES 37.58 SECONDS                    Energy=     -337.1983456320 GEMAX=        0.0000081985
 CPU time for CPMD call :    0 HOURS  5 MINUTES 53.98 SECONDS                    Energy=     -337.1983351468 GEMAX=        0.0000088765
 Eigenvalue and RMS force=   -0.4806203750        0.3574180403E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4806204 RMS force=      0.0035742
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.07 SECONDS                    Energy=     -337.1979559210 GEMAX=        0.0000040073
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.284079E-04   -0.480620E+00  0.591067E-04 0.636146E-01    0.400009E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1979559210        0.0000765138 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.38 SECONDS                    Energy=     -337.1979561236 GEMAX=        0.0000026603
 Energy and RMS force=     -337.1979561236        0.0000663096 after      1 LBFGS steps, step: 0.0004015240
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.52 SECONDS                    Energy=     -337.1979561859 GEMAX=        0.0000050572
 Energy and RMS force=     -337.1979561859        0.0000679818 after      2 LBFGS steps, step: 0.0002193325
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.27 SECONDS                    Energy=     -337.1979562221 GEMAX=        0.0000101673
 Energy and RMS force=     -337.1979562221        0.0000631857 after      3 LBFGS steps, step: 0.0003628468
 CPU time for CPMD call :    0 HOURS  1 MINUTES 43.14 SECONDS                    Energy=     -337.1979562578 GEMAX=        0.0000031378
 Energy and RMS force=     -337.1979562578        0.0001046229 after      4 LBFGS steps, step: 0.0034601639
 CPU time for CPMD call :    0 HOURS  1 MINUTES 35.45 SECONDS                    Energy=     -337.1979587815 GEMAX=        0.0000048367
 Energy and RMS force=     -337.1979587815        0.0000511688 after      5 LBFGS steps, step: 0.0023844439
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.63 SECONDS                    Energy=     -337.1979602035 GEMAX=        0.0000062096
 Energy and RMS force=     -337.1979602035        0.0000933836 after      6 LBFGS steps, step: 0.0019292311
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.24 SECONDS                    Energy=     -337.1979597417 GEMAX=        0.0000091352
 energy increased from     -337.1979602035 to  -337.1979597417 decreasing step to      0.00007631
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.42 SECONDS                    Energy=     -337.1979605430 GEMAX=        0.0000044030
 Energy and RMS force=     -337.1979605430        0.0000706274 after      7 LBFGS steps, step: 0.0000763089
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.21 SECONDS                    Energy=     -337.1979605963 GEMAX=        0.0000066861
 Energy and RMS force=     -337.1979605963        0.0001493050 after      8 LBFGS steps, step: 0.0011544568
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.27 SECONDS                    Energy=     -337.1979610857 GEMAX=        0.0000038909
 Energy and RMS force=     -337.1979610857        0.0000751850 after      9 LBFGS steps, step: 0.0008474272
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.87 SECONDS                    Energy=     -337.1979612042 GEMAX=        0.0000148502
 Energy and RMS force=     -337.1979612042        0.0001076588 after     10 LBFGS steps, step: 0.0003113096

 Beginning of optimization cycle   10.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  6 MINUTES 38.10 SECONDS                    Energy=     -337.1983526172 GEMAX=        0.0000084211
 CPU time for CPMD call :    0 HOURS  6 MINUTES 18.36 SECONDS                    Energy=     -337.1983388549 GEMAX=        0.0000087738
 Eigenvalue and RMS force=   -0.4806648125        0.3557535630E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4806648 RMS force=      0.0035575
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.39 SECONDS                    Energy=     -337.1979614027 GEMAX=        0.0000036517
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.195152E-04   -0.480665E+00 -0.406004E-04 0.578315E-01    0.306939E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1979614027        0.0000592010 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  6 MINUTES 18.45 SECONDS                    Energy=     -337.1977977337 GEMAX=        0.0000079889
 energy increased from     -337.1979614027 to  -337.1977977337 decreasing step to      0.00463849
 CPU time for CPMD call :    0 HOURS  4 MINUTES 35.70 SECONDS                    Energy=     -337.1979616982 GEMAX=        0.0000078450
 Energy and RMS force=     -337.1979616982        0.0001676123 after      1 LBFGS steps, step: 0.0046384938
 CPU time for CPMD call :    0 HOURS  1 MINUTES 33.00 SECONDS                    Energy=     -337.1979642828 GEMAX=        0.0000067340
 Energy and RMS force=     -337.1979642828        0.0002489407 after      2 LBFGS steps, step: 0.0058608843
 CPU time for CPMD call :    0 HOURS  1 MINUTES 21.73 SECONDS                    Energy=     -337.1979672224 GEMAX=        0.0000072459
 Energy and RMS force=     -337.1979672224        0.0001799307 after      3 LBFGS steps, step: 0.0032301040
 CPU time for CPMD call :    0 HOURS  1 MINUTES 40.21 SECONDS                    Energy=     -337.1979705993 GEMAX=        0.0000051711
 Energy and RMS force=     -337.1979705993        0.0000509539 after      4 LBFGS steps, step: 0.0028972592
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.24 SECONDS                    Energy=     -337.1979722551 GEMAX=        0.0000054922
 Energy and RMS force=     -337.1979722551        0.0000379932 after      5 LBFGS steps, step: 0.0014772346
 CPU time for CPMD call :    0 HOURS  1 MINUTES 29.39 SECONDS                    Energy=     -337.1979734527 GEMAX=        0.0000052001
 Energy and RMS force=     -337.1979734527        0.0000242968 after      6 LBFGS steps, step: 0.0012390003
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.56 SECONDS                    Energy=     -337.1979734717 GEMAX=        0.0000135326
 Energy and RMS force=     -337.1979734717        0.0000760644 after      7 LBFGS steps, step: 0.0002760977
 CPU time for CPMD call :    0 HOURS  6 MINUTES 41.61 SECONDS                    Energy=     -337.1836240825 GEMAX=        0.0000083822
 energy increased from     -337.1979734717 to  -337.1836240825 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES  6.39 SECONDS                    Energy=     -337.1978355395 GEMAX=        0.0000091738
 energy increased from     -337.1979734717 to  -337.1978355395 decreasing step to      0.00200000
 CPU time for CPMD call :    0 HOURS  3 MINUTES 27.02 SECONDS                    Energy=     -337.1979705082 GEMAX=        0.0000088878
 energy increased from     -337.1979734717 to  -337.1979705082 decreasing step to      0.00020000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 24.43 SECONDS                    Energy=     -337.1979719556 GEMAX=        0.0000086628
 energy increased from     -337.1979734717 to  -337.1979719556 decreasing step to      0.00002000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.60 SECONDS                    Energy=     -337.1979721409 GEMAX=        0.0000085314
 energy increased from     -337.1979734717 to  -337.1979721409 decreasing step to      0.00000200
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.60 SECONDS                    Energy=     -337.1979723413 GEMAX=        0.0000082267
 energy increased from     -337.1979734717 to  -337.1979723413 decreasing step to      0.00000020
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.56 SECONDS                    Energy=     -337.1979724791 GEMAX=        0.0000079518
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  1 MINUTES 17.47 SECONDS                    Energy=     -337.1979727815 GEMAX=        0.0000070165
 energy increased from     -337.1979734717 to  -337.1979727815 decreasing step to      0.00007944
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.55 SECONDS                    Energy=     -337.1979729934 GEMAX=        0.0000065512
 energy increased from     -337.1979734717 to  -337.1979729934 decreasing step to      0.00000794
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.60 SECONDS                    Energy=     -337.1979730492 GEMAX=        0.0000063493
 energy increased from     -337.1979734717 to  -337.1979730492 decreasing step to      0.00000079
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.33 SECONDS                    Energy=     -337.1979731265 GEMAX=        0.0000061833
 energy increased from     -337.1979734717 to  -337.1979731265 decreasing step to      0.00000008
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.43 SECONDS                    Energy=     -337.1979731934 GEMAX=        0.0000089942
 energy increased from     -337.1979734717 to  -337.1979731934 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.02 SECONDS                    Energy=     -337.1979732500 GEMAX=        0.0000161880
 energy increased from     -337.1979734717 to  -337.1979732500 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.30 SECONDS                    Energy=     -337.1979733537 GEMAX=        0.0000052329
  in mylbfgs LBFGS step cannot find a lower energy - try again
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.21 SECONDS                    Energy=     -337.1979734033 GEMAX=        0.0000050609
 energy increased from     -337.1979734717 to  -337.1979734033 decreasing step to      0.00000044
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.14 SECONDS                    Energy=     -337.1979734457 GEMAX=        0.0000048777
 energy increased from     -337.1979734717 to  -337.1979734457 decreasing step to      0.00000004
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.06 SECONDS                    Energy=     -337.1979734859 GEMAX=        0.0000046902
 Energy and RMS force=     -337.1979734859        0.0000822537 after      8 LBFGS steps, step: 0.0000000442
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.86 SECONDS                    Energy=     -337.1979735235 GEMAX=        0.0000045120
 Energy and RMS force=     -337.1979735235        0.0000815540 after      9 LBFGS steps, step: 0.0000010148
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.45 SECONDS                    Energy=     -337.1979735822 GEMAX=        0.0000043294
 Energy and RMS force=     -337.1979735822        0.0000783968 after     10 LBFGS steps, step: 0.0000432921

 Beginning of optimization cycle   11.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES 55.21 SECONDS                    Energy=     -337.1983638357 GEMAX=        0.0000081548
 CPU time for CPMD call :    0 HOURS  6 MINUTES 13.20 SECONDS                    Energy=     -337.1983511731 GEMAX=        0.0000082796
 Eigenvalue and RMS force=   -0.4799027500        0.3549628997E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4799027 RMS force=      0.0035496
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 46.43 SECONDS                    Energy=     -337.1979736049 GEMAX=        0.0000061354
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.483291E-04   -0.479903E+00 -0.100706E-03 0.525741E-01    0.399969E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1979736049        0.0000804378 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.15 SECONDS                    Energy=     -337.1979747655 GEMAX=        0.0000055017
 Energy and RMS force=     -337.1979747655        0.0001004454 after      1 LBFGS steps, step: 0.0017064252
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.66 SECONDS                    Energy=     -337.1979752833 GEMAX=        0.0000036577
 Energy and RMS force=     -337.1979752833        0.0000748806 after      2 LBFGS steps, step: 0.0010648556
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.69 SECONDS                    Energy=     -337.1979752836 GEMAX=        0.0000183725
 Energy and RMS force=     -337.1979752836        0.0001223875 after      3 LBFGS steps, step: 0.0007285016
 CPU time for CPMD call :    0 HOURS  7 MINUTES 14.15 SECONDS                    Energy=     -337.1950418413 GEMAX=        0.0000092587
 energy increased from     -337.1979752836 to  -337.1950418413 decreasing step to      0.01360984
 CPU time for CPMD call :    0 HOURS  6 MINUTES 20.81 SECONDS                    Energy=     -337.1979517398 GEMAX=        0.0000094169
 energy increased from     -337.1979752836 to  -337.1979517398 decreasing step to      0.00136098
 CPU time for CPMD call :    0 HOURS  2 MINUTES  9.92 SECONDS                    Energy=     -337.1979735480 GEMAX=        0.0000095630
 energy increased from     -337.1979752836 to  -337.1979735480 decreasing step to      0.00013610
 CPU time for CPMD call :    0 HOURS  1 MINUTES 38.85 SECONDS                    Energy=     -337.1979735370 GEMAX=        0.0000090509
 energy increased from     -337.1979752836 to  -337.1979735370 decreasing step to      0.00001361
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.82 SECONDS                    Energy=     -337.1979736297 GEMAX=        0.0000131636
 energy increased from     -337.1979752836 to  -337.1979736297 decreasing step to      0.00000136
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.26 SECONDS                    Energy=     -337.1979740545 GEMAX=        0.0000082980
 energy increased from     -337.1979752836 to  -337.1979740545 decreasing step to      0.00000014
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.36 SECONDS                    Energy=     -337.1979741978 GEMAX=        0.0000081340
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 45.68 SECONDS                    Energy=     -337.1979744648 GEMAX=        0.0000080380
 energy increased from     -337.1979752836 to  -337.1979744648 decreasing step to      0.00002223
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.41 SECONDS                    Energy=     -337.1979743599 GEMAX=        0.0000143842
 energy increased from     -337.1979752836 to  -337.1979743599 decreasing step to      0.00000222
 CPU time for CPMD call :    0 HOURS  1 MINUTES 32.46 SECONDS                    Energy=     -337.1979747326 GEMAX=        0.0000071405
 energy increased from     -337.1979752836 to  -337.1979747326 decreasing step to      0.00000022
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.31 SECONDS                    Energy=     -337.1979748144 GEMAX=        0.0000069681
 energy increased from     -337.1979752836 to  -337.1979748144 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.70 SECONDS                    Energy=     -337.1979748917 GEMAX=        0.0000067946
 energy increased from     -337.1979752836 to  -337.1979748917 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.28 SECONDS                    Energy=     -337.1979749637 GEMAX=        0.0000082985
 energy increased from     -337.1979752836 to  -337.1979749637 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.55 SECONDS                    Energy=     -337.1979750298 GEMAX=        0.0000143412
  in mylbfgs LBFGS step cannot find a lower energy - try again
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 58.10 SECONDS                    Energy=     -337.1979758698 GEMAX=        0.0000050608
 Energy and RMS force=     -337.1979758698        0.0001344364 after      4 LBFGS steps, step: 0.0013767799
 CPU time for CPMD call :    0 HOURS  3 MINUTES  3.48 SECONDS                    Energy=     -337.1978463965 GEMAX=        0.0000077782
 energy increased from     -337.1979758698 to  -337.1978463965 decreasing step to      0.00364506
 CPU time for CPMD call :    0 HOURS  3 MINUTES 21.32 SECONDS                    Energy=     -337.1979752495 GEMAX=        0.0000052172
 energy increased from     -337.1979758698 to  -337.1979752495 decreasing step to      0.00036451
 CPU time for CPMD call :    0 HOURS  1 MINUTES 18.05 SECONDS                    Energy=     -337.1979748548 GEMAX=        0.0000102639
 energy increased from     -337.1979758698 to  -337.1979748548 decreasing step to      0.00003645
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.36 SECONDS                    Energy=     -337.1979749657 GEMAX=        0.0000070479
 energy increased from     -337.1979758698 to  -337.1979749657 decreasing step to      0.00000365
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.28 SECONDS                    Energy=     -337.1979752783 GEMAX=        0.0000093609
 energy increased from     -337.1979758698 to  -337.1979752783 decreasing step to      0.00000036
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.23 SECONDS                    Energy=     -337.1979754228 GEMAX=        0.0000146678
 energy increased from     -337.1979758698 to  -337.1979754228 decreasing step to      0.00000004
 CPU time for CPMD call :    0 HOURS  1 MINUTES 18.49 SECONDS                    Energy=     -337.1979758171 GEMAX=        0.0000050831
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.83 SECONDS                    Energy=     -337.1979755162 GEMAX=        0.0000166009
 energy increased from     -337.1979758698 to  -337.1979755162 decreasing step to      0.00005140
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.98 SECONDS                    Energy=     -337.1979760408 GEMAX=        0.0000045585
 Energy and RMS force=     -337.1979760408        0.0001318461 after      5 LBFGS steps, step: 0.0000514030
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.30 SECONDS                    Energy=     -337.1979759782 GEMAX=        0.0000112465
 energy increased from     -337.1979760408 to  -337.1979759782 decreasing step to      0.00001904
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.65 SECONDS                    Energy=     -337.1979761866 GEMAX=        0.0000041828
 Energy and RMS force=     -337.1979761866        0.0001249297 after      6 LBFGS steps, step: 0.0000190415
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.72 SECONDS                    Energy=     -337.1979763457 GEMAX=        0.0000040430
 Energy and RMS force=     -337.1979763457        0.0001123845 after      7 LBFGS steps, step: 0.0000961063
 CPU time for CPMD call :    0 HOURS  1 MINUTES 38.09 SECONDS                    Energy=     -337.1979778173 GEMAX=        0.0000030665
 Energy and RMS force=     -337.1979778173        0.0001400577 after      8 LBFGS steps, step: 0.0027213149
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.43 SECONDS                    Energy=     -337.1979790107 GEMAX=        0.0000049085
 Energy and RMS force=     -337.1979790107        0.0001140495 after      9 LBFGS steps, step: 0.0019918622
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.97 SECONDS                    Energy=     -337.1979792758 GEMAX=        0.0000032575
 Energy and RMS force=     -337.1979792758        0.0000881584 after     10 LBFGS steps, step: 0.0012314258

 Beginning of optimization cycle   12.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES 55.65 SECONDS                    Energy=     -337.1983672136 GEMAX=        0.0000083306
 CPU time for CPMD call :    0 HOURS  6 MINUTES  9.02 SECONDS                    Energy=     -337.1983578904 GEMAX=        0.0000080540
 Eigenvalue and RMS force=   -0.4790952500        0.3571740114E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4790953 RMS force=      0.0035717
 Diagonal inverse Hessian elements are now         0.0792457771
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.93 SECONDS                    Energy=     -337.1979793248 GEMAX=        0.0000031752
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.499447E-06   -0.479095E+00 -0.104248E-05 0.477946E-01    0.302368E+02
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -337.1979793248        0.0000740382 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.54 SECONDS                    Energy=     -337.1979803405 GEMAX=        0.0000033011
 Energy and RMS force=     -337.1979803405        0.0000348658 after      1 LBFGS steps, step: 0.0012457863
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.40 SECONDS                    Energy=     -337.1979809622 GEMAX=        0.0000035054
 Energy and RMS force=     -337.1979809622        0.0000296369 after      2 LBFGS steps, step: 0.0008394456
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.32 SECONDS                    Energy=     -337.1979816901 GEMAX=        0.0000037063
 Energy and RMS force=     -337.1979816901        0.0000143871 after      3 LBFGS steps, step: 0.0008834633
 Total gradient=      0.0000144 subspace gradient=      0.0000144 EF step length=      0.0000010

                           **** CONVERGED ****


Elapsed time=                             1.36
# of energy calls=                      0 time=       0.00 %=   0.00
# of energy+gradient calls=           272 time=       1.21 %=  89.17
# of energy+gradient+Hessian calls=     0 time=       0.00 %=   0.00
