
 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.
 -------------------------------------
 END= F
*** number of parallel jobs reset to 32  
 END= T
 CPU time for CPMD call :    0 HOURS  5 MINUTES 24.45 SECONDS                    Energy=     -339.9145545610 GEMAX=        0.0000257976
 Energy for last cycle=                                -339.9145545610 hartree
 RMS force:                                               0.0046581988   |gradient|=.6249629567E-01
 CPU time for CPMD call :    0 HOURS  4 MINUTES 52.80 SECONDS                    Energy=     -339.9143435403 GEMAX=        0.0000255986
 CPU time for CPMD call :    0 HOURS  2 MINUTES 40.19 SECONDS                    Energy=     -339.9140519908 GEMAX=        0.0000280018
 Eigenvalue and RMS force=    0.4459943125        0.4944110013E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  4 MINUTES 12.08 SECONDS                    Energy=     -339.9143984042 GEMAX=        0.0000223581
 CPU time for CPMD call :    0 HOURS  5 MINUTES  2.43 SECONDS                    Energy=     -339.9141225434 GEMAX=        0.0000232660
 Eigenvalue and RMS force=    0.3676090000        0.4015337873E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 24.74 SECONDS                    Energy=     -339.9145067817 GEMAX=        0.0000195533
 CPU time for CPMD call :    0 HOURS  5 MINUTES 23.34 SECONDS                    Energy=     -339.9142037781 GEMAX=        0.0000216478
 Eigenvalue and RMS force=    0.2491013750        0.3269626761E-01 after      2 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 23.93 SECONDS                    Energy=     -339.9145636246 GEMAX=        0.0000246696
 CPU time for CPMD call :    0 HOURS  7 MINUTES 19.56 SECONDS                    Energy=     -339.9142867756 GEMAX=        0.0000152145
 Eigenvalue and RMS force=    0.1617011250        0.1780180366E-01 after      3 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 11.63 SECONDS                    Energy=     -339.9146083521 GEMAX=        0.0000243859
 CPU time for CPMD call :    0 HOURS  5 MINUTES 55.43 SECONDS                    Energy=     -339.9143342725 GEMAX=        0.0000146256
 Eigenvalue and RMS force=    0.1040608750        0.1151831073E-01 after      4 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 28.96 SECONDS                    Energy=     -339.9146187608 GEMAX=        0.0000197957
 CPU time for CPMD call :    0 HOURS  5 MINUTES 20.06 SECONDS                    Energy=     -339.9143725148 GEMAX=        0.0000149432
 Eigenvalue and RMS force=    0.7365399998E-01    0.1035322819E-01 after      5 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 36.14 SECONDS                    Energy=     -339.9146752831 GEMAX=        0.0000169296
 CPU time for CPMD call :    0 HOURS  4 MINUTES 28.55 SECONDS                    Energy=     -339.9143296629 GEMAX=        0.0000150064
 Eigenvalue and RMS force=    0.6510999999E-01    0.1141678197E-01 after      6 steps, step: 0.0699403664
 CPU time for CPMD call :    0 HOURS  2 MINUTES 46.16 SECONDS                    Energy=     -339.9146475501 GEMAX=        0.0000294525
 CPU time for CPMD call :    0 HOURS  2 MINUTES 47.60 SECONDS                    Energy=     -339.9143627112 GEMAX=        0.0000174754
 Eigenvalue and RMS force=    0.6178793747E-01    0.7710369709E-02 after      7 steps, step: 0.0373223655
 CPU time for CPMD call :    0 HOURS  2 MINUTES 52.17 SECONDS                    Energy=     -339.9146515822 GEMAX=        0.0000482971
 CPU time for CPMD call :    0 HOURS  2 MINUTES 41.71 SECONDS                    Energy=     -339.9143653342 GEMAX=        0.0000216927
 Eigenvalue and RMS force=    0.5762849998E-01    0.8613702652E-02 after      8 steps, step: 0.0438733814
 CPU time for CPMD call :    0 HOURS  5 MINUTES 21.50 SECONDS                    Energy=     -339.9146515413 GEMAX=        0.0000112812
 CPU time for CPMD call :    0 HOURS  2 MINUTES 42.19 SECONDS                    Energy=     -339.9143661144 GEMAX=        0.0000369922
 Eigenvalue and RMS force=    0.5716643749E-01    0.1211144523E-01 after      9 steps, step: 0.0392742537
 CPU time for CPMD call :    0 HOURS  2 MINUTES 37.56 SECONDS                    Energy=     -339.9146669746 GEMAX=        0.0000110386
 CPU time for CPMD call :    0 HOURS  5 MINUTES 17.60 SECONDS                    Energy=     -339.9143566824 GEMAX=        0.0000139960
 Eigenvalue and RMS force=    0.5341562499E-01    0.6751202337E-02 after     10 steps, step: 0.0199242140
 **WARNING - Smallest eigenvalue did not converge, value=  0.5341562E-01 RMS force=  0.6751202E-02
 Diagonal inverse Hessian elements are now         0.1272103934
 Overlap with previous vector=      7.9071432
 CPU time for CPMD call :    0 HOURS 15 MINUTES 53.90 SECONDS                    Energy=     -339.9123042527 GEMAX=        0.0000232736
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.392568E-02    0.534156E-01 -0.200000E+00 0.150000E+00    0.000000E+00
 -------------------------------------------------------------------------------
 Resetting LBFGS minimiser
 Energy and RMS force=     -339.9123042527        0.0049224184 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  3 MINUTES  3.63 SECONDS                    Energy=     -339.9123313480 GEMAX=        0.0000223591
 Energy and RMS force=     -339.9123313480        0.0048737591 after      1 LBFGS steps, step: 0.0004023665
 CPU time for CPMD call :    0 HOURS  5 MINUTES 43.48 SECONDS                    Energy=     -339.9147267952 GEMAX=        0.0000213092
 Energy and RMS force=     -339.9147267952        0.0023772547 after      2 LBFGS steps, step: 0.0616082011
 CPU time for CPMD call :    0 HOURS  2 MINUTES 20.96 SECONDS                    Energy=     -339.9153569817 GEMAX=        0.0000246572
 Energy and RMS force=     -339.9153569817        0.0024342225 after      3 LBFGS steps, step: 0.0379872292

 Beginning of optimization cycle    2.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  1 MINUTES 44.31 SECONDS                    Energy=     -339.9159581502 GEMAX=        0.0000202176
 CPU time for CPMD call :    0 HOURS  1 MINUTES 48.12 SECONDS                    Energy=     -339.9146395773 GEMAX=        0.0000261118
 Eigenvalue and RMS force=    0.7264743743E-01    0.1157201887E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.28 SECONDS                    Energy=     -339.9159403308 GEMAX=        0.0000235887
 CPU time for CPMD call :    0 HOURS  1 MINUTES 28.49 SECONDS                    Energy=     -339.9146922375 GEMAX=        0.0000212273
 Eigenvalue and RMS force=    0.5087193745E-01    0.7736138071E-02 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.63 SECONDS                    Energy=     -339.9158920720 GEMAX=        0.0000173840
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.94 SECONDS                    Energy=     -339.9147657864 GEMAX=        0.0000242256
 Eigenvalue and RMS force=    0.3506562496E-01    0.5942400094E-02 after      2 steps, step: 0.1054261248
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.43 SECONDS                    Energy=     -339.9158341292 GEMAX=        0.0000204135
 CPU time for CPMD call :    0 HOURS  1 MINUTES 27.00 SECONDS                    Energy=     -339.9148599773 GEMAX=        0.0000276978
 Eigenvalue and RMS force=    0.1241056246E-01    0.1288124500E-01 after      3 steps, step: 0.1469838274
 CPU time for CPMD call :    0 HOURS  1 MINUTES 15.03 SECONDS                    Energy=     -339.9157426560 GEMAX=        0.0000276568
 CPU time for CPMD call :    0 HOURS  2 MINUTES  1.67 SECONDS                    Energy=     -339.9149892845 GEMAX=        0.0000212530
 Eigenvalue and RMS force=   -0.1123568754E-01    0.3352326284E-01 after      4 steps, step: 0.2000000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 42.61 SECONDS                    Energy=     -339.9156392589 GEMAX=        0.0000272200
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.57 SECONDS                    Energy=     -339.9151358292 GEMAX=        0.0000271023
 Eigenvalue and RMS force=   -0.3820293752E-01    0.4148588558E-01 after      5 steps, step: 0.1786922058
 CPU time for CPMD call :    0 HOURS  1 MINUTES 55.05 SECONDS                    Energy=     -339.9155234831 GEMAX=        0.0000251973
 CPU time for CPMD call :    0 HOURS  1 MINUTES 45.48 SECONDS                    Energy=     -339.9153381733 GEMAX=        0.0000244417
 Eigenvalue and RMS force=   -0.9230812502E-01    0.4765905323E-01 after      6 steps, step: 0.2000000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 36.57 SECONDS                    Energy=     -339.9154480153 GEMAX=        0.0000273706
 CPU time for CPMD call :    0 HOURS  1 MINUTES 52.42 SECONDS                    Energy=     -339.9153981133 GEMAX=        0.0000243247
 eigenvalue increased from       -0.0923081250 to -.8260325004E-01 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.23 SECONDS                    Energy=     -339.9155237924 GEMAX=        0.0000121266
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.18 SECONDS                    Energy=     -339.9153531122 GEMAX=        0.0000107379
 Eigenvalue and RMS force=   -0.1018382500        0.5250681414E-01 after      7 steps, step: 0.0200000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.18 SECONDS                    Energy=     -339.9153920606 GEMAX=        0.0000126468
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.74 SECONDS                    Energy=     -339.9155132988 GEMAX=        0.0000146583
 Eigenvalue and RMS force=   -0.1196225001        0.4694031485E-01 after      8 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.68 SECONDS                    Energy=     -339.9154754594 GEMAX=        0.0000198107
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.26 SECONDS                    Energy=     -339.9154812897 GEMAX=        0.0000222561
 Eigenvalue and RMS force=   -0.1517410625        0.3798760714E-01 after      9 steps, step: 0.1742753005
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.45 SECONDS                    Energy=     -339.9154484367 GEMAX=        0.0000126433
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.56 SECONDS                    Energy=     -339.9155119415 GEMAX=        0.0000109611
 Eigenvalue and RMS force=   -0.1540092500        0.4000485687E-01 after     10 steps, step: 0.0907235401
 **WARNING - Smallest eigenvalue did not converge, value= -0.1540093     RMS force=  0.4000486E-01
 Diagonal inverse Hessian elements are now         0.2445520083
 Overlap with previous vector=      0.5905262
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.58 SECONDS                    Energy=     -339.9153590325 GEMAX=        0.0000292424
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.113090E-03   -0.154009E+00  0.734306E-03 0.136364E+00    0.738972E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9153590325        0.0023979679 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  2 MINUTES 27.74 SECONDS                    Energy=     -339.9163560160 GEMAX=        0.0000261368
 Energy and RMS force=     -339.9163560160        0.0024961512 after      1 LBFGS steps, step: 0.0523586469
 CPU time for CPMD call :    0 HOURS  3 MINUTES 54.88 SECONDS                    Energy=     -339.9185815080 GEMAX=        0.0000262786
 Energy and RMS force=     -339.9185815080        0.0026288495 after      2 LBFGS steps, step: 0.1590080123
 CPU time for CPMD call :    0 HOURS  5 MINUTES 10.67 SECONDS                    Energy=     -339.9222732491 GEMAX=        0.0000256617
 Energy and RMS force=     -339.9222732491        0.0051963379 after      3 LBFGS steps, step: 0.2000000000

 Beginning of optimization cycle    3.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 57.11 SECONDS                    Energy=     -339.9210551556 GEMAX=        0.0000193992
 CPU time for CPMD call :    0 HOURS  2 MINUTES 54.07 SECONDS                    Energy=     -339.9236929209 GEMAX=        0.0000208134
 Eigenvalue and RMS force=   -0.1259864375        0.3310570933E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.89 SECONDS                    Energy=     -339.9208881155 GEMAX=        0.0000222167
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.87 SECONDS                    Energy=     -339.9239330575 GEMAX=        0.0000272481
 Eigenvalue and RMS force=   -0.1716717500        0.2451941174E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 44.28 SECONDS                    Energy=     -339.9205948088 GEMAX=        0.0000246292
 CPU time for CPMD call :    0 HOURS  1 MINUTES 58.85 SECONDS                    Energy=     -339.9243854397 GEMAX=        0.0000220616
 Eigenvalue and RMS force=   -0.2710939375        0.3362288114E-01 after      2 steps, step: 0.2000000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 32.45 SECONDS                    Energy=     -339.9203910374 GEMAX=        0.0000269342
 CPU time for CPMD call :    0 HOURS  1 MINUTES 32.90 SECONDS                    Energy=     -339.9247185521 GEMAX=        0.0000253798
 Eigenvalue and RMS force=   -0.3519320625        0.2720493435E-01 after      3 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 28.50 SECONDS                    Energy=     -339.9202413873 GEMAX=        0.0000277370
 CPU time for CPMD call :    0 HOURS  1 MINUTES 24.85 SECONDS                    Energy=     -339.9249639939 GEMAX=        0.0000265401
 Eigenvalue and RMS force=   -0.4118018750        0.1821143205E-01 after      4 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.49 SECONDS                    Energy=     -339.9201633645 GEMAX=        0.0000253100
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.23 SECONDS                    Energy=     -339.9250829296 GEMAX=        0.0000251768
 Eigenvalue and RMS force=   -0.4373724375        0.1995206526E-01 after      5 steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.47 SECONDS                    Energy=     -339.9201499765 GEMAX=        0.0000224859
 CPU time for CPMD call :    0 HOURS  0 MINUTES 55.01 SECONDS                    Energy=     -339.9251085093 GEMAX=        0.0000216792
 Eigenvalue and RMS force=   -0.4449922500        0.1934660193E-01 after      6 steps, step: 0.0797254962
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.46 SECONDS                    Energy=     -339.9201531727 GEMAX=        0.0000441299
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.81 SECONDS                    Energy=     -339.9251082988 GEMAX=        0.0000441373
 Eigenvalue and RMS force=   -0.4468583125        0.1350426888E-01 after      7 steps, step: 0.0398430601
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.75 SECONDS                    Energy=     -339.9201453537 GEMAX=        0.0000156053
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.67 SECONDS                    Energy=     -339.9251038749 GEMAX=        0.0000156513
 eigenvalue increased from       -0.4468583125 to -.4392065000     decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.85 SECONDS                    Energy=     -339.9201528284 GEMAX=        0.0000154331
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.83 SECONDS                    Energy=     -339.9251159337 GEMAX=        0.0000157785
 Eigenvalue and RMS force=   -0.4514149375        0.1309616292E-01 after      8 steps, step: 0.0200000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.49 SECONDS                    Energy=     -339.9201537327 GEMAX=        0.0000117054
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.03 SECONDS                    Energy=     -339.9250917529 GEMAX=        0.0000116353
 eigenvalue increased from       -0.4514149375 to -.4368671250     decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.09 SECONDS                    Energy=     -339.9201528378 GEMAX=        0.0000114936
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.78 SECONDS                    Energy=     -339.9251169734 GEMAX=        0.0000124362
 Eigenvalue and RMS force=   -0.4520706250        0.9517606648E-02 after      9 steps, step: 0.0200000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.24 SECONDS                    Energy=     -339.9201568653 GEMAX=        0.0000093297
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.91 SECONDS                    Energy=     -339.9251100979 GEMAX=        0.0000101696
 eigenvalue increased from       -0.4520706250 to -.4502906250     decreasing step to      0.00806868
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.65 SECONDS                    Energy=     -339.9201544998 GEMAX=        0.0000086713
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.80 SECONDS                    Energy=     -339.9251175547 GEMAX=        0.0000097373
 Eigenvalue and RMS force=   -0.4534726875        0.8042250675E-02 after     10 steps, step: 0.0080686816
 **WARNING - Smallest eigenvalue did not converge, value= -0.4534727     RMS force=  0.8042251E-02
 Diagonal inverse Hessian elements are now         0.1302251596
 Overlap with previous vector=      0.6029770
 CPU time for CPMD call :    0 HOURS  3 MINUTES 38.42 SECONDS                    Energy=     -339.9181325936 GEMAX=        0.0000278384
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.634306E-01   -0.453473E+00  0.136364E+00 0.150000E+00    0.427970E-01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9181325936        0.0020675268 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  3 MINUTES 32.11 SECONDS                    Energy=     -339.9183651314 GEMAX=        0.0000258783
 Energy and RMS force=     -339.9183651314        0.0016183725 after      1 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 54.44 SECONDS                    Energy=     -339.9133892477 GEMAX=        0.0000244346
 energy increased from     -339.9183651314 to  -339.9133892477 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 45.38 SECONDS                    Energy=     -339.9186575562 GEMAX=        0.0000250290
 Energy and RMS force=     -339.9186575562        0.0009816044 after      2 LBFGS steps, step: 0.0200000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 12.38 SECONDS                    Energy=     -339.9191758020 GEMAX=        0.0000232691
 Energy and RMS force=     -339.9191758020        0.0009687626 after      3 LBFGS steps, step: 0.1094345361

 Beginning of optimization cycle    4.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 33.27 SECONDS                    Energy=     -339.9197148608 GEMAX=        0.0000190721
 CPU time for CPMD call :    0 HOURS  2 MINUTES 45.85 SECONDS                    Energy=     -339.9194227108 GEMAX=        0.0000184913
 Eigenvalue and RMS force=   -0.4912297500        0.2233382045E-01 after      0 steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.35 SECONDS                    Energy=     -339.9197180689 GEMAX=        0.0000198527
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.88 SECONDS                    Energy=     -339.9194440264 GEMAX=        0.0000158165
 Eigenvalue and RMS force=   -0.5065570625        0.1907012720E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.90 SECONDS                    Energy=     -339.9197220171 GEMAX=        0.0000203533
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.07 SECONDS                    Energy=     -339.9194433531 GEMAX=        0.0000253155
 Eigenvalue and RMS force=   -0.5086038750        0.1054706537E-01 after      2 steps, step: 0.0361211098
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.65 SECONDS                    Energy=     -339.9197223562 GEMAX=        0.0000261290
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.34 SECONDS                    Energy=     -339.9194465231 GEMAX=        0.0000425636
 Eigenvalue and RMS force=   -0.5107970625        0.9593401215E-02 after      3 steps, step: 0.0147953133
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.27 SECONDS                    Energy=     -339.9197007962 GEMAX=        0.0000207221
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.45 SECONDS                    Energy=     -339.9194592929 GEMAX=        0.0000285669
 eigenvalue increased from       -0.5107970625 to -.5053031875     decreasing step to      0.01424207
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.23 SECONDS                    Energy=     -339.9197234711 GEMAX=        0.0000142651
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.48 SECONDS                    Energy=     -339.9194510816 GEMAX=        0.0000172193
 Eigenvalue and RMS force=   -0.5143429375        0.1823340522E-01 after      4 steps, step: 0.0142420683
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.97 SECONDS                    Energy=     -339.9197224542 GEMAX=        0.0000250110
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.37 SECONDS                    Energy=     -339.9194550202 GEMAX=        0.0000293300
 Eigenvalue and RMS force=   -0.5161690000        0.1220784710E-01 after      5 steps, step: 0.0218545379
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.94 SECONDS                    Energy=     -339.9197221645 GEMAX=        0.0000259807
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.83 SECONDS                    Energy=     -339.9194568016 GEMAX=        0.0000453259
 Eigenvalue and RMS force=   -0.5171013125        0.8198920372E-02 after      6 steps, step: 0.0189466243
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.12 SECONDS                    Energy=     -339.9197228457 GEMAX=        0.0000425920
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.15 SECONDS                    Energy=     -339.9194573564 GEMAX=        0.0000090613
 Eigenvalue and RMS force=   -0.5178738125        0.7110433482E-02 after      7 steps, step: 0.0102522587
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.39 SECONDS                    Energy=     -339.9197236934 GEMAX=        0.0000123638
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.72 SECONDS                    Energy=     -339.9194558273 GEMAX=        0.0000292740
 eigenvalue increased from       -0.5178738125 to -.5174479375     decreasing step to      0.01067091
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.24 SECONDS                    Energy=     -339.9197233267 GEMAX=        0.0000252436
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.63 SECONDS                    Energy=     -339.9194579013 GEMAX=        0.0000081397
 Eigenvalue and RMS force=   -0.5185150000        0.8892860530E-02 after      8 steps, step: 0.0106709096
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.76 SECONDS                    Energy=     -339.9197191846 GEMAX=        0.0000109958
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.87 SECONDS                    Energy=     -339.9194492703 GEMAX=        0.0000094224
 eigenvalue increased from       -0.5185150000 to -.5105318125     decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.12 SECONDS                    Energy=     -339.9197252355 GEMAX=        0.0000098612
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.22 SECONDS                    Energy=     -339.9194575750 GEMAX=        0.0000063630
 Eigenvalue and RMS force=   -0.5195040625        0.7214722728E-02 after      9 steps, step: 0.0200000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.99 SECONDS                    Energy=     -339.9197157190 GEMAX=        0.0000096652
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.63 SECONDS                    Energy=     -339.9194459514 GEMAX=        0.0000084930
 eigenvalue increased from       -0.5195040625 to -.5062915000     decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.75 SECONDS                    Energy=     -339.9197251857 GEMAX=        0.0000083007
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.30 SECONDS                    Energy=     -339.9194566398 GEMAX=        0.0000055106
 eigenvalue increased from       -0.5195040625 to -.5188884375     decreasing step to      0.00200000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.41 SECONDS                    Energy=     -339.9197256214 GEMAX=        0.0000085320
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.75 SECONDS                    Energy=     -339.9194572089 GEMAX=        0.0000083407
 Eigenvalue and RMS force=   -0.5195164375        0.6520429438E-02 after     10 steps, step: 0.0020000000
 **WARNING - Smallest eigenvalue did not converge, value= -0.5195164     RMS force=  0.6520429E-02
 Diagonal inverse Hessian elements are now         0.0043411664
 Overlap with previous vector=      0.9916170
 CPU time for CPMD call :    0 HOURS  1 MINUTES 23.55 SECONDS                    Energy=     -339.9191663300 GEMAX=        0.0000268848
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.385850E-02   -0.519516E+00 -0.742668E-02 0.136364E+00    0.529925E+00
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9191663300        0.0009309275 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 32.89 SECONDS                    Energy=     -339.9193072532 GEMAX=        0.0000238829
 Energy and RMS force=     -339.9193072532        0.0016005285 after      1 LBFGS steps, step: 0.0398425771
 CPU time for CPMD call :    0 HOURS  1 MINUTES 44.88 SECONDS                    Energy=     -339.9195179265 GEMAX=        0.0000259389
 Energy and RMS force=     -339.9195179265        0.0007189277 after      2 LBFGS steps, step: 0.0222560156
 CPU time for CPMD call :    0 HOURS  2 MINUTES 37.10 SECONDS                    Energy=     -339.9196726768 GEMAX=        0.0000266946
 Energy and RMS force=     -339.9196726768        0.0006766351 after      3 LBFGS steps, step: 0.0466767429

 Beginning of optimization cycle    5.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 37.41 SECONDS                    Energy=     -339.9200281506 GEMAX=        0.0000248112
 CPU time for CPMD call :    0 HOURS  2 MINUTES 33.68 SECONDS                    Energy=     -339.9201126450 GEMAX=        0.0000210556
 Eigenvalue and RMS force=   -0.4971512500        0.5476126474E-02 after      0 steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.67 SECONDS                    Energy=     -339.9200194650 GEMAX=        0.0000233101
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.69 SECONDS                    Energy=     -339.9201088861 GEMAX=        0.0000175873
 eigenvalue increased from       -0.4971512500 to -.4893734375     decreasing step to      0.01000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.20 SECONDS                    Energy=     -339.9200327199 GEMAX=        0.0000211674
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.41 SECONDS                    Energy=     -339.9201168456 GEMAX=        0.0000169939
 Eigenvalue and RMS force=   -0.5026324375        0.1245024212E-01 after      1 steps, step: 0.0100000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.06 SECONDS                    Energy=     -339.9200330622 GEMAX=        0.0000212354
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.29 SECONDS                    Energy=     -339.9201181050 GEMAX=        0.0000186535
 Eigenvalue and RMS force=   -0.5036335000        0.8772622434E-02 after      2 steps, step: 0.0170820227
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.23 SECONDS                    Energy=     -339.9200345565 GEMAX=        0.0000192807
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.86 SECONDS                    Energy=     -339.9201180653 GEMAX=        0.0000148995
 Eigenvalue and RMS force=   -0.5045426250        0.6858628287E-02 after      3 steps, step: 0.0097633538
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.38 SECONDS                    Energy=     -339.9200355848 GEMAX=        0.0000187182
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.96 SECONDS                    Energy=     -339.9201181149 GEMAX=        0.0000237022
 Eigenvalue and RMS force=   -0.5052163125        0.4977262073E-02 after      4 steps, step: 0.0094463951
 Smallest eigenvalue converged in    4 steps. Eigenvalue=     -0.5052163 RMS force=      0.0049773
 Diagonal inverse Hessian elements are now         0.0663416751
 Overlap with previous vector=      0.9995319
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.65 SECONDS                    Energy=     -339.9196729617 GEMAX=        0.0000236202
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.924116E-03   -0.505216E+00  0.182914E-02 0.123967E+00    0.333941E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9196729617        0.0007075845 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  2 MINUTES 33.96 SECONDS                    Energy=     -339.9198164720 GEMAX=        0.0000248538
 Energy and RMS force=     -339.9198164720        0.0007698456 after      1 LBFGS steps, step: 0.0367496128
 CPU time for CPMD call :    0 HOURS  4 MINUTES 21.39 SECONDS                    Energy=     -339.9201949670 GEMAX=        0.0000252157
 Energy and RMS force=     -339.9201949670        0.0010310283 after      2 LBFGS steps, step: 0.1660538068
 CPU time for CPMD call :    0 HOURS  3 MINUTES 38.57 SECONDS                    Energy=     -339.9201247401 GEMAX=        0.0000247649
 energy increased from     -339.9201949670 to  -339.9201247401 decreasing step to      0.00898980
 CPU time for CPMD call :    0 HOURS  2 MINUTES 14.32 SECONDS                    Energy=     -339.9202484037 GEMAX=        0.0000255433
 Energy and RMS force=     -339.9202484037        0.0010184509 after      3 LBFGS steps, step: 0.0089897985

 Beginning of optimization cycle    6.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 33.33 SECONDS                    Energy=     -339.9205633992 GEMAX=        0.0000181376
 CPU time for CPMD call :    0 HOURS  2 MINUTES 34.55 SECONDS                    Energy=     -339.9207120633 GEMAX=        0.0000172151
 Eigenvalue and RMS force=   -0.4866594375        0.5393688161E-02 after      0 steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.19 SECONDS                    Energy=     -339.9205752765 GEMAX=        0.0000147730
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.74 SECONDS                    Energy=     -339.9207002837 GEMAX=        0.0000230013
 Eigenvalue and RMS force=   -0.4867205000        0.1812958219E-01 after      1 steps, step: 0.1000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.17 SECONDS                    Energy=     -339.9205675972 GEMAX=        0.0000268814
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.13 SECONDS                    Energy=     -339.9207165153 GEMAX=        0.0000130317
 Eigenvalue and RMS force=   -0.4920656875        0.9676494987E-02 after      2 steps, step: 0.0646761753
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.12 SECONDS                    Energy=     -339.9205697757 GEMAX=        0.0000459131
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.96 SECONDS                    Energy=     -339.9207145748 GEMAX=        0.0000226668
 Eigenvalue and RMS force=   -0.4922144375        0.8625813568E-02 after      3 steps, step: 0.0303335213
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.09 SECONDS                    Energy=     -339.9205703977 GEMAX=        0.0000071469
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.33 SECONDS                    Energy=     -339.9207155814 GEMAX=        0.0000389022
 Eigenvalue and RMS force=   -0.4932323125        0.5435043866E-02 after      4 steps, step: 0.0107238959
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.27 SECONDS                    Energy=     -339.9205694525 GEMAX=        0.0000069730
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.33 SECONDS                    Energy=     -339.9207172518 GEMAX=        0.0000093718
 Eigenvalue and RMS force=   -0.4936855625        0.4835620902E-02 after      5 steps, step: 0.0165696766
 Smallest eigenvalue converged in    5 steps. Eigenvalue=     -0.4936856 RMS force=      0.0048356
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      0.9985215
 CPU time for CPMD call :    0 HOURS  1 MINUTES 24.83 SECONDS                    Energy=     -339.9202518912 GEMAX=        0.0000239056
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.253899E-02   -0.493686E+00  0.514279E-02 0.112697E+00    0.335777E+00
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9202518912        0.0010203865 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  4 MINUTES 29.20 SECONDS                    Energy=     -339.9197019764 GEMAX=        0.0000261670
 energy increased from     -339.9202518912 to  -339.9197019764 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  3 MINUTES 50.01 SECONDS                    Energy=     -339.9202903382 GEMAX=        0.0000284459
 Energy and RMS force=     -339.9202903382        0.0010763629 after      1 LBFGS steps, step: 0.0200000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES  5.99 SECONDS                    Energy=     -339.9205582271 GEMAX=        0.0000226930
 Energy and RMS force=     -339.9205582271        0.0008985917 after      2 LBFGS steps, step: 0.0655276578
 CPU time for CPMD call :    0 HOURS  1 MINUTES 48.05 SECONDS                    Energy=     -339.9206676914 GEMAX=        0.0000253893
 Energy and RMS force=     -339.9206676914        0.0006900417 after      3 LBFGS steps, step: 0.0412928469

 Beginning of optimization cycle    7.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 36.24 SECONDS                    Energy=     -339.9210783906 GEMAX=        0.0000159165
 CPU time for CPMD call :    0 HOURS  2 MINUTES 41.93 SECONDS                    Energy=     -339.9210526756 GEMAX=        0.0000197871
 Eigenvalue and RMS force=   -0.4973021250        0.2632591571E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4973021 RMS force=      0.0026326
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      0.9999987
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.61 SECONDS                    Energy=     -339.9206744275 GEMAX=        0.0000222888
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.831452E-03   -0.497302E+00 -0.167192E-02 0.102452E+00    0.106549E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9206744275        0.0006887279 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.80 SECONDS                    Energy=     -339.9207137800 GEMAX=        0.0000126415
 Energy and RMS force=     -339.9207137800        0.0007166206 after      1 LBFGS steps, step: 0.0151008171
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.94 SECONDS                    Energy=     -339.9207535994 GEMAX=        0.0000178006
 Energy and RMS force=     -339.9207535994        0.0004443494 after      2 LBFGS steps, step: 0.0154271309
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.34 SECONDS                    Energy=     -339.9207615532 GEMAX=        0.0000144347
 Energy and RMS force=     -339.9207615532        0.0006813296 after      3 LBFGS steps, step: 0.0169644123
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.45 SECONDS                    Energy=     -339.9207917919 GEMAX=        0.0000127196
 Energy and RMS force=     -339.9207917919        0.0003011789 after      4 LBFGS steps, step: 0.0132638118
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.78 SECONDS                    Energy=     -339.9208008877 GEMAX=        0.0000117738
 Energy and RMS force=     -339.9208008877        0.0002858997 after      5 LBFGS steps, step: 0.0053896302
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.04 SECONDS                    Energy=     -339.9208054071 GEMAX=        0.0000108327
 Energy and RMS force=     -339.9208054071        0.0001664158 after      6 LBFGS steps, step: 0.0025922024
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.32 SECONDS                    Energy=     -339.9208111545 GEMAX=        0.0000109777
 Energy and RMS force=     -339.9208111545        0.0000899020 after      7 LBFGS steps, step: 0.0020083110
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.58 SECONDS                    Energy=     -339.9208203353 GEMAX=        0.0000120105
 Energy and RMS force=     -339.9208203353        0.0001248962 after      8 LBFGS steps, step: 0.0041717911
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.94 SECONDS                    Energy=     -339.9208174207 GEMAX=        0.0000102197
 energy increased from     -339.9208203353 to  -339.9208174207 decreasing step to      0.00028082
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.37 SECONDS                    Energy=     -339.9208223578 GEMAX=        0.0000096149
 Energy and RMS force=     -339.9208223578        0.0001128395 after      9 LBFGS steps, step: 0.0002808199
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.01 SECONDS                    Energy=     -339.9208233560 GEMAX=        0.0000089184
 Energy and RMS force=     -339.9208233560        0.0001712473 after     10 LBFGS steps, step: 0.0012597798

 Beginning of optimization cycle    8.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 39.10 SECONDS                    Energy=     -339.9211856298 GEMAX=        0.0000152307
 CPU time for CPMD call :    0 HOURS  2 MINUTES 43.29 SECONDS                    Energy=     -339.9212237639 GEMAX=        0.0000170641
 Eigenvalue and RMS force=   -0.4766760625        0.2676828217E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4766761 RMS force=      0.0026768
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.22 SECONDS                    Energy=     -339.9208226457 GEMAX=        0.0000090668
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.472362E-03   -0.476676E+00  0.990949E-03 0.931382E-01    0.480844E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9208226457        0.0002421944 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.10 SECONDS                    Energy=     -339.9208230249 GEMAX=        0.0000406125
 Energy and RMS force=     -339.9208230249        0.0002607280 after      1 LBFGS steps, step: 0.0005606972
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.77 SECONDS                    Energy=     -339.9208258071 GEMAX=        0.0000140531
 Energy and RMS force=     -339.9208258071        0.0003771570 after      2 LBFGS steps, step: 0.0042935888
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.32 SECONDS                    Energy=     -339.9208274443 GEMAX=        0.0000076539
 Energy and RMS force=     -339.9208274443        0.0002567700 after      3 LBFGS steps, step: 0.0027818494
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.81 SECONDS                    Energy=     -339.9208291719 GEMAX=        0.0000213874
 Energy and RMS force=     -339.9208291719        0.0001828251 after      4 LBFGS steps, step: 0.0015673033
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.74 SECONDS                    Energy=     -339.9208324334 GEMAX=        0.0000077285
 Energy and RMS force=     -339.9208324334        0.0001412779 after      5 LBFGS steps, step: 0.0008123550
 CPU time for CPMD call :    0 HOURS  3 MINUTES 48.91 SECONDS                    Energy=     -339.9193084664 GEMAX=        0.0000273890
 energy increased from     -339.9208324334 to  -339.9193084664 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 36.02 SECONDS                    Energy=     -339.9208329188 GEMAX=        0.0000257221
 Energy and RMS force=     -339.9208329188        0.0004060449 after      6 LBFGS steps, step: 0.0200000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 36.34 SECONDS                    Energy=     -339.9208323468 GEMAX=        0.0000250001
 energy increased from     -339.9208329188 to  -339.9208323468 decreasing step to      0.00437896
 CPU time for CPMD call :    0 HOURS  1 MINUTES 29.93 SECONDS                    Energy=     -339.9208456526 GEMAX=        0.0000200276
 Energy and RMS force=     -339.9208456526        0.0004669534 after      7 LBFGS steps, step: 0.0043789641
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.57 SECONDS                    Energy=     -339.9208352931 GEMAX=        0.0000165225
 energy increased from     -339.9208456526 to  -339.9208352931 decreasing step to      0.00149523
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.82 SECONDS                    Energy=     -339.9208500997 GEMAX=        0.0000148766
 Energy and RMS force=     -339.9208500997        0.0004721711 after      8 LBFGS steps, step: 0.0014952302
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.64 SECONDS                    Energy=     -339.9208556461 GEMAX=        0.0000108419
 Energy and RMS force=     -339.9208556461        0.0005412100 after      9 LBFGS steps, step: 0.0037143013
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.74 SECONDS                    Energy=     -339.9208619352 GEMAX=        0.0000105786
 Energy and RMS force=     -339.9208619352        0.0003383647 after     10 LBFGS steps, step: 0.0061104041

 Beginning of optimization cycle    9.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 42.82 SECONDS                    Energy=     -339.9212444275 GEMAX=        0.0000156401
 CPU time for CPMD call :    0 HOURS  2 MINUTES 33.88 SECONDS                    Energy=     -339.9212468972 GEMAX=        0.0000160645
 Eigenvalue and RMS force=   -0.4796589375        0.2779139260E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4796589 RMS force=      0.0027791
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.77 SECONDS                    Energy=     -339.9208626289 GEMAX=        0.0000104163
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.608971E-04   -0.479659E+00  0.126959E-03 0.846711E-01    0.453286E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9208626289        0.0003261615 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.21 SECONDS                    Energy=     -339.9208636119 GEMAX=        0.0000099514
 Energy and RMS force=     -339.9208636119        0.0004130326 after      1 LBFGS steps, step: 0.0034272304
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.73 SECONDS                    Energy=     -339.9208735338 GEMAX=        0.0000069286
 Energy and RMS force=     -339.9208735338        0.0002306552 after      2 LBFGS steps, step: 0.0048068438
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.51 SECONDS                    Energy=     -339.9208810069 GEMAX=        0.0000065300
 Energy and RMS force=     -339.9208810069        0.0000917638 after      3 LBFGS steps, step: 0.0025896194
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.57 SECONDS                    Energy=     -339.9208847680 GEMAX=        0.0000115816
 Energy and RMS force=     -339.9208847680        0.0001491772 after      4 LBFGS steps, step: 0.0018212803
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.47 SECONDS                    Energy=     -339.9208850094 GEMAX=        0.0000192675
 Energy and RMS force=     -339.9208850094        0.0001599827 after      5 LBFGS steps, step: 0.0006297937
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.14 SECONDS                    Energy=     -339.9208877544 GEMAX=        0.0000065774
 Energy and RMS force=     -339.9208877544        0.0002883709 after      6 LBFGS steps, step: 0.0031743020
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.49 SECONDS                    Energy=     -339.9208885116 GEMAX=        0.0000051372
 Energy and RMS force=     -339.9208885116        0.0002266641 after      7 LBFGS steps, step: 0.0017967995
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.14 SECONDS                    Energy=     -339.9208900644 GEMAX=        0.0000083427
 Energy and RMS force=     -339.9208900644        0.0001275553 after      8 LBFGS steps, step: 0.0009044011
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.60 SECONDS                    Energy=     -339.9208915116 GEMAX=        0.0000148077
 Energy and RMS force=     -339.9208915116        0.0000679890 after      9 LBFGS steps, step: 0.0007598324
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.90 SECONDS                    Energy=     -339.9208926392 GEMAX=        0.0000278837
 Energy and RMS force=     -339.9208926392        0.0000741290 after     10 LBFGS steps, step: 0.0010430386

 Beginning of optimization cycle   10.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 37.01 SECONDS                    Energy=     -339.9212723102 GEMAX=        0.0000148195
 CPU time for CPMD call :    0 HOURS  2 MINUTES 35.45 SECONDS                    Energy=     -339.9212747094 GEMAX=        0.0000147222
 Eigenvalue and RMS force=   -0.4760882500        0.3018295398E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4760882 RMS force=      0.0030183
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.19 SECONDS                    Energy=     -339.9208931557 GEMAX=        0.0000299708
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.667452E-04   -0.476088E+00  0.140195E-03 0.769737E-01    0.510378E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9208931557        0.0002740945 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.87 SECONDS                    Energy=     -339.9208707462 GEMAX=        0.0000218392
 energy increased from     -339.9208931557 to  -339.9208707462 decreasing step to      0.00094320
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.04 SECONDS                    Energy=     -339.9208895694 GEMAX=        0.0000170777
 energy increased from     -339.9208931557 to  -339.9208895694 decreasing step to      0.00009432
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.50 SECONDS                    Energy=     -339.9208913199 GEMAX=        0.0000396490
 energy increased from     -339.9208931557 to  -339.9208913199 decreasing step to      0.00000943
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.28 SECONDS                    Energy=     -339.9208942121 GEMAX=        0.0000047119
 Energy and RMS force=     -339.9208942121        0.0001331363 after      1 LBFGS steps, step: 0.0000094320
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.36 SECONDS                    Energy=     -339.9208951463 GEMAX=        0.0000131227
 Energy and RMS force=     -339.9208951463        0.0001386355 after      2 LBFGS steps, step: 0.0004997563
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.00 SECONDS                    Energy=     -339.9209023364 GEMAX=        0.0000096617
 Energy and RMS force=     -339.9209023364        0.0001446953 after      3 LBFGS steps, step: 0.0040994509
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.39 SECONDS                    Energy=     -339.9209009173 GEMAX=        0.0000046217
 energy increased from     -339.9209023364 to  -339.9209009173 decreasing step to      0.00020157
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.02 SECONDS                    Energy=     -339.9209003363 GEMAX=        0.0000416343
 energy increased from     -339.9209023364 to  -339.9209003363 decreasing step to      0.00002016
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.09 SECONDS                    Energy=     -339.9209039456 GEMAX=        0.0000034883
 Energy and RMS force=     -339.9209039456        0.0001209113 after      4 LBFGS steps, step: 0.0000201569
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.83 SECONDS                    Energy=     -339.9209040752 GEMAX=        0.0000088112
 Energy and RMS force=     -339.9209040752        0.0001490125 after      5 LBFGS steps, step: 0.0005261733
 CPU time for CPMD call :    0 HOURS  0 MINUTES 56.05 SECONDS                    Energy=     -339.9209036307 GEMAX=        0.0000102803
 energy increased from     -339.9209040752 to  -339.9209036307 decreasing step to      0.00032418
 CPU time for CPMD call :    0 HOURS  0 MINUTES 56.08 SECONDS                    Energy=     -339.9209044165 GEMAX=        0.0000089783
 Energy and RMS force=     -339.9209044165        0.0002295747 after      6 LBFGS steps, step: 0.0003241809
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.24 SECONDS                    Energy=     -339.9209046375 GEMAX=        0.0000082152
 Energy and RMS force=     -339.9209046375        0.0001885202 after      7 LBFGS steps, step: 0.0004674605
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.68 SECONDS                    Energy=     -339.9209048139 GEMAX=        0.0000158254
 Energy and RMS force=     -339.9209048139        0.0001814632 after      8 LBFGS steps, step: 0.0004087647
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.11 SECONDS                    Energy=     -339.9209054864 GEMAX=        0.0000258375
 Energy and RMS force=     -339.9209054864        0.0001482153 after      9 LBFGS steps, step: 0.0006488128
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.41 SECONDS                    Energy=     -339.9209096519 GEMAX=        0.0000056765
 Energy and RMS force=     -339.9209096519        0.0001866418 after     10 LBFGS steps, step: 0.0038498052

 Beginning of optimization cycle   11.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES  0.73 SECONDS                    Energy=     -339.9212890499 GEMAX=        0.0000159185
 CPU time for CPMD call :    0 HOURS  3 MINUTES 13.28 SECONDS                    Energy=     -339.9212894237 GEMAX=        0.0000167075
 Eigenvalue and RMS force=   -0.4744811250        0.3167933160E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4744811 RMS force=      0.0031679
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.29 SECONDS                    Energy=     -339.9209104105 GEMAX=        0.0000092970
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.310192E-04   -0.474481E+00  0.653749E-04 0.699761E-01    0.374093E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209104105        0.0001407024 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.79 SECONDS                    Energy=     -339.9209130306 GEMAX=        0.0000058147
 Energy and RMS force=     -339.9209130306        0.0001281822 after      1 LBFGS steps, step: 0.0020134298
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.91 SECONDS                    Energy=     -339.9209138512 GEMAX=        0.0000133039
 Energy and RMS force=     -339.9209138512        0.0001192680 after      2 LBFGS steps, step: 0.0007886746
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.71 SECONDS                    Energy=     -339.9209176955 GEMAX=        0.0000052844
 Energy and RMS force=     -339.9209176955        0.0000875063 after      3 LBFGS steps, step: 0.0023964910
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.37 SECONDS                    Energy=     -339.9209179368 GEMAX=        0.0000033849
 Energy and RMS force=     -339.9209179368        0.0001383255 after      4 LBFGS steps, step: 0.0008714780
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.07 SECONDS                    Energy=     -339.9209184387 GEMAX=        0.0000298059
 Energy and RMS force=     -339.9209184387        0.0002014385 after      5 LBFGS steps, step: 0.0012680901
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.50 SECONDS                    Energy=     -339.9209200236 GEMAX=        0.0000123534
 Energy and RMS force=     -339.9209200236        0.0001524036 after      6 LBFGS steps, step: 0.0007535271
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.66 SECONDS                    Energy=     -339.9209196916 GEMAX=        0.0000245500
 energy increased from     -339.9209200236 to  -339.9209196916 decreasing step to      0.00007131
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.48 SECONDS                    Energy=     -339.9209207957 GEMAX=        0.0000042320
 Energy and RMS force=     -339.9209207957        0.0001130836 after      7 LBFGS steps, step: 0.0000713095
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.30 SECONDS                    Energy=     -339.9209212178 GEMAX=        0.0000031509
 Energy and RMS force=     -339.9209212178        0.0001619181 after      8 LBFGS steps, step: 0.0011296443
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.19 SECONDS                    Energy=     -339.9209217479 GEMAX=        0.0000107986
 Energy and RMS force=     -339.9209217479        0.0001171977 after      9 LBFGS steps, step: 0.0005488324
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.21 SECONDS                    Energy=     -339.9209220201 GEMAX=        0.0000229007
 Energy and RMS force=     -339.9209220201        0.0001555360 after     10 LBFGS steps, step: 0.0002774508

 Beginning of optimization cycle   12.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 13.43 SECONDS                    Energy=     -339.9213004767 GEMAX=        0.0000137919
 CPU time for CPMD call :    0 HOURS  3 MINUTES  2.68 SECONDS                    Energy=     -339.9213009623 GEMAX=        0.0000171771
 Eigenvalue and RMS force=   -0.4733742500        0.3292294924E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4733742 RMS force=      0.0032923
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.98 SECONDS                    Energy=     -339.9209219315 GEMAX=        0.0000278181
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.299492E-04   -0.473374E+00  0.632675E-04 0.636146E-01    0.785734E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209219315        0.0002108777 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.85 SECONDS                    Energy=     -339.9209223893 GEMAX=        0.0000362817
 Energy and RMS force=     -339.9209223893        0.0002528035 after      1 LBFGS steps, step: 0.0008188777
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.16 SECONDS                    Energy=     -339.9209229334 GEMAX=        0.0000058329
 Energy and RMS force=     -339.9209229334        0.0001576840 after      2 LBFGS steps, step: 0.0005900370
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.09 SECONDS                    Energy=     -339.9209236962 GEMAX=        0.0000099417
 Energy and RMS force=     -339.9209236962        0.0000885907 after      3 LBFGS steps, step: 0.0005507910
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.32 SECONDS                    Energy=     -339.9209242455 GEMAX=        0.0000191321
 Energy and RMS force=     -339.9209242455        0.0001458980 after      4 LBFGS steps, step: 0.0013257674
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.89 SECONDS                    Energy=     -339.9209251267 GEMAX=        0.0000330728
 Energy and RMS force=     -339.9209251267        0.0001271371 after      5 LBFGS steps, step: 0.0003981974
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.61 SECONDS                    Energy=     -339.9209257168 GEMAX=        0.0000031341
 Energy and RMS force=     -339.9209257168        0.0001261832 after      6 LBFGS steps, step: 0.0003760353
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.48 SECONDS                    Energy=     -339.9209265369 GEMAX=        0.0000173270
 Energy and RMS force=     -339.9209265369        0.0001330861 after      7 LBFGS steps, step: 0.0009512474
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.14 SECONDS                    Energy=     -339.9209273521 GEMAX=        0.0000075903
 Energy and RMS force=     -339.9209273521        0.0001093255 after      8 LBFGS steps, step: 0.0004129467
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.16 SECONDS                    Energy=     -339.9209278390 GEMAX=        0.0000115304
 Energy and RMS force=     -339.9209278390        0.0000907994 after      9 LBFGS steps, step: 0.0002406439
 CPU time for CPMD call :    0 HOURS  1 MINUTES 25.68 SECONDS                    Energy=     -339.9209433230 GEMAX=        0.0000108738
 Energy and RMS force=     -339.9209433230        0.0002587272 after     10 LBFGS steps, step: 0.0129076837

 Beginning of optimization cycle   13.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  2 MINUTES 45.61 SECONDS                    Energy=     -339.9213220498 GEMAX=        0.0000146332
 CPU time for CPMD call :    0 HOURS  3 MINUTES 14.45 SECONDS                    Energy=     -339.9213284499 GEMAX=        0.0000170596
 Eigenvalue and RMS force=   -0.4774085625        0.3243711718E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4774086 RMS force=      0.0032437
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.86 SECONDS                    Energy=     -339.9209444599 GEMAX=        0.0000178069
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.902147E-04   -0.477409E+00  0.188967E-03 0.578315E-01    0.524157E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209444599        0.0002593187 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 15.62 SECONDS                    Energy=     -339.9209554196 GEMAX=        0.0000145964
 Energy and RMS force=     -339.9209554196        0.0001692983 after      1 LBFGS steps, step: 0.0081680393
 CPU time for CPMD call :    0 HOURS  1 MINUTES 14.09 SECONDS                    Energy=     -339.9209481825 GEMAX=        0.0000131096
 energy increased from     -339.9209554196 to  -339.9209481825 decreasing step to      0.00085121
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.93 SECONDS                    Energy=     -339.9209585964 GEMAX=        0.0000111690
 Energy and RMS force=     -339.9209585964        0.0001286373 after      2 LBFGS steps, step: 0.0008512125
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.19 SECONDS                    Energy=     -339.9209576829 GEMAX=        0.0000171771
 energy increased from     -339.9209585964 to  -339.9209576829 decreasing step to      0.00016981
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.97 SECONDS                    Energy=     -339.9209582844 GEMAX=        0.0000298778
 energy increased from     -339.9209585964 to  -339.9209582844 decreasing step to      0.00001698
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.33 SECONDS                    Energy=     -339.9209593628 GEMAX=        0.0000495061
 Energy and RMS force=     -339.9209593628        0.0002232908 after      3 LBFGS steps, step: 0.0000169809
 CPU time for CPMD call :    0 HOURS  1 MINUTES 16.39 SECONDS                    Energy=     -339.9209592502 GEMAX=        0.0000079969
 energy increased from     -339.9209593628 to  -339.9209592502 decreasing step to      0.00017065
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.95 SECONDS                    Energy=     -339.9209595347 GEMAX=        0.0000210339
 Energy and RMS force=     -339.9209595347        0.0002017565 after      4 LBFGS steps, step: 0.0001706452
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.90 SECONDS                    Energy=     -339.9209601655 GEMAX=        0.0000223469
 Energy and RMS force=     -339.9209601655        0.0002039800 after      5 LBFGS steps, step: 0.0003827643
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.66 SECONDS                    Energy=     -339.9209603381 GEMAX=        0.0000315391
 Energy and RMS force=     -339.9209603381        0.0001754403 after      6 LBFGS steps, step: 0.0005420909
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.20 SECONDS                    Energy=     -339.9209612341 GEMAX=        0.0000073111
 Energy and RMS force=     -339.9209612341        0.0000848810 after      7 LBFGS steps, step: 0.0004777848
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.08 SECONDS                    Energy=     -339.9209617262 GEMAX=        0.0000077397
 Energy and RMS force=     -339.9209617262        0.0000771973 after      8 LBFGS steps, step: 0.0002950073
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.27 SECONDS                    Energy=     -339.9209654550 GEMAX=        0.0000111017
 Energy and RMS force=     -339.9209654550        0.0001499000 after      9 LBFGS steps, step: 0.0034218304
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.37 SECONDS                    Energy=     -339.9209624746 GEMAX=        0.0000202691
 energy increased from     -339.9209654550 to  -339.9209624746 decreasing step to      0.00019930
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.65 SECONDS                    Energy=     -339.9209663912 GEMAX=        0.0000145830
 Energy and RMS force=     -339.9209663912        0.0000986120 after     10 LBFGS steps, step: 0.0001993012

 Beginning of optimization cycle   14.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 55.21 SECONDS                    Energy=     -339.9213435584 GEMAX=        0.0000159564
 CPU time for CPMD call :    0 HOURS  3 MINUTES 47.42 SECONDS                    Energy=     -339.9213471880 GEMAX=        0.0000149802
 Eigenvalue and RMS force=   -0.4737275000        0.3595677856E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4737275 RMS force=      0.0035957
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 46.07 SECONDS                    Energy=     -339.9209665666 GEMAX=        0.0000240192
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.804443E-04   -0.473728E+00  0.169811E-03 0.525741E-01    0.584519E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209665666        0.0001005392 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.81 SECONDS                    Energy=     -339.9209668355 GEMAX=        0.0000398267
 Energy and RMS force=     -339.9209668355        0.0000978316 after      1 LBFGS steps, step: 0.0004331858
 CPU time for CPMD call :    0 HOURS  0 MINUTES 57.62 SECONDS                    Energy=     -339.9209678127 GEMAX=        0.0000121823
 Energy and RMS force=     -339.9209678127        0.0000753069 after      2 LBFGS steps, step: 0.0005653581
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.48 SECONDS                    Energy=     -339.9209681066 GEMAX=        0.0000210094
 Energy and RMS force=     -339.9209681066        0.0000651287 after      3 LBFGS steps, step: 0.0001804156
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.53 SECONDS                    Energy=     -339.9209712233 GEMAX=        0.0000157489
 Energy and RMS force=     -339.9209712233        0.0002002026 after      4 LBFGS steps, step: 0.0039207469
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.83 SECONDS                    Energy=     -339.9209699213 GEMAX=        0.0000097737
 energy increased from     -339.9209712233 to  -339.9209699213 decreasing step to      0.00028412
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.60 SECONDS                    Energy=     -339.9209723575 GEMAX=        0.0000079489
 Energy and RMS force=     -339.9209723575        0.0001426519 after      5 LBFGS steps, step: 0.0002841245
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.09 SECONDS                    Energy=     -339.9209723660 GEMAX=        0.0000213851
 Energy and RMS force=     -339.9209723660        0.0001473321 after      6 LBFGS steps, step: 0.0006373361
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.78 SECONDS                    Energy=     -339.9209727780 GEMAX=        0.0000225135
 Energy and RMS force=     -339.9209727780        0.0001305871 after      7 LBFGS steps, step: 0.0006806936
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.83 SECONDS                    Energy=     -339.9209731042 GEMAX=        0.0000406049
 Energy and RMS force=     -339.9209731042        0.0001354725 after      8 LBFGS steps, step: 0.0003891786
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.65 SECONDS                    Energy=     -339.9209718633 GEMAX=        0.0000210284
 energy increased from     -339.9209731042 to  -339.9209718633 decreasing step to      0.00043453
 CPU time for CPMD call :    0 HOURS  0 MINUTES 57.15 SECONDS                    Energy=     -339.9209734894 GEMAX=        0.0000117295
 Energy and RMS force=     -339.9209734894        0.0002683290 after      9 LBFGS steps, step: 0.0004345265
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.88 SECONDS                    Energy=     -339.9209738335 GEMAX=        0.0000337641
 Energy and RMS force=     -339.9209738335        0.0002242758 after     10 LBFGS steps, step: 0.0006889356

 Beginning of optimization cycle   15.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES  9.72 SECONDS                    Energy=     -339.9213530288 GEMAX=        0.0000206830
 CPU time for CPMD call :    0 HOURS  3 MINUTES  9.22 SECONDS                    Energy=     -339.9213523964 GEMAX=        0.0000208926
 Eigenvalue and RMS force=   -0.4735988750        0.3683012653E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4735989 RMS force=      0.0036830
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.00 SECONDS                    Energy=     -339.9209747333 GEMAX=        0.0000058441
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.753512E-04   -0.473599E+00  0.159103E-03 0.477946E-01    0.444509E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209747333        0.0001120094 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.48 SECONDS                    Energy=     -339.9209751771 GEMAX=        0.0000064628
 Energy and RMS force=     -339.9209751771        0.0000885855 after      1 LBFGS steps, step: 0.0003198397
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.80 SECONDS                    Energy=     -339.9209779070 GEMAX=        0.0000067970
 Energy and RMS force=     -339.9209779070        0.0001153772 after      2 LBFGS steps, step: 0.0027080223
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.55 SECONDS                    Energy=     -339.9209775411 GEMAX=        0.0000062726
 energy increased from     -339.9209779070 to  -339.9209775411 decreasing step to      0.00015037
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.79 SECONDS                    Energy=     -339.9209786832 GEMAX=        0.0000060594
 Energy and RMS force=     -339.9209786832        0.0001114469 after      3 LBFGS steps, step: 0.0001503670
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.93 SECONDS                    Energy=     -339.9209764037 GEMAX=        0.0000432798
 energy increased from     -339.9209786832 to  -339.9209764037 decreasing step to      0.00014571
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.68 SECONDS                    Energy=     -339.9209789777 GEMAX=        0.0000055629
 Energy and RMS force=     -339.9209789777        0.0001419849 after      4 LBFGS steps, step: 0.0001457052
 CPU time for CPMD call :    0 HOURS  0 MINUTES 57.54 SECONDS                    Energy=     -339.9209749041 GEMAX=        0.0000059107
 energy increased from     -339.9209789777 to  -339.9209749041 decreasing step to      0.00030528
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.06 SECONDS                    Energy=     -339.9209789480 GEMAX=        0.0000052466
 energy increased from     -339.9209789777 to  -339.9209789480 decreasing step to      0.00003053
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.46 SECONDS                    Energy=     -339.9209790903 GEMAX=        0.0000059171
 Energy and RMS force=     -339.9209790903        0.0001422409 after      5 LBFGS steps, step: 0.0000305277
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.09 SECONDS                    Energy=     -339.9209790157 GEMAX=        0.0000150999
 energy increased from     -339.9209790903 to  -339.9209790157 decreasing step to      0.00002288
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.92 SECONDS                    Energy=     -339.9209788811 GEMAX=        0.0000264435
 energy increased from     -339.9209790903 to  -339.9209788811 decreasing step to      0.00000229
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.90 SECONDS                    Energy=     -339.9209787678 GEMAX=        0.0000309437
 energy increased from     -339.9209790903 to  -339.9209787678 decreasing step to      0.00000023
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.25 SECONDS                    Energy=     -339.9209795058 GEMAX=        0.0000046185
 Energy and RMS force=     -339.9209795058        0.0001150157 after      6 LBFGS steps, step: 0.0000002288
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.00 SECONDS                    Energy=     -339.9209796737 GEMAX=        0.0000046193
 Energy and RMS force=     -339.9209796737        0.0001045331 after      7 LBFGS steps, step: 0.0001033320
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.24 SECONDS                    Energy=     -339.9209798961 GEMAX=        0.0000293408
 Energy and RMS force=     -339.9209798961        0.0001527087 after      8 LBFGS steps, step: 0.0006521175
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  5 MINUTES 35.48 SECONDS                    Energy=     -339.9190441444 GEMAX=        0.0000266673
 energy increased from     -339.9209798961 to  -339.9190441444 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 33.65 SECONDS                    Energy=     -339.9209597424 GEMAX=        0.0000253209
 energy increased from     -339.9209798961 to  -339.9209597424 decreasing step to      0.00200000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 11.52 SECONDS                    Energy=     -339.9209515641 GEMAX=        0.0000283621
 energy increased from     -339.9209798961 to  -339.9209515641 decreasing step to      0.00020000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.43 SECONDS                    Energy=     -339.9209503007 GEMAX=        0.0000275892
 energy increased from     -339.9209798961 to  -339.9209503007 decreasing step to      0.00002000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.29 SECONDS                    Energy=     -339.9209513257 GEMAX=        0.0000271087
 energy increased from     -339.9209798961 to  -339.9209513257 decreasing step to      0.00000200
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.78 SECONDS                    Energy=     -339.9209527179 GEMAX=        0.0000262994
 energy increased from     -339.9209798961 to  -339.9209527179 decreasing step to      0.00000020
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.96 SECONDS                    Energy=     -339.9209539956 GEMAX=        0.0000259612
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.08 SECONDS                    Energy=     -339.9209552477 GEMAX=        0.0000473098
 energy increased from     -339.9209798961 to  -339.9209552477 decreasing step to      0.00000809
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.01 SECONDS                    Energy=     -339.9209572423 GEMAX=        0.0000238574
 energy increased from     -339.9209798961 to  -339.9209572423 decreasing step to      0.00000081
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.09 SECONDS                    Energy=     -339.9209582402 GEMAX=        0.0000234347
 energy increased from     -339.9209798961 to  -339.9209582402 decreasing step to      0.00000008
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.09 SECONDS                    Energy=     -339.9209591949 GEMAX=        0.0000227899
 energy increased from     -339.9209798961 to  -339.9209591949 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.94 SECONDS                    Energy=     -339.9209601010 GEMAX=        0.0000223077
 energy increased from     -339.9209798961 to  -339.9209601010 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.04 SECONDS                    Energy=     -339.9209609619 GEMAX=        0.0000217495
 energy increased from     -339.9209798961 to  -339.9209609619 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.59 SECONDS                    Energy=     -339.9209617812 GEMAX=        0.0000212784
  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 41.46 SECONDS                    Energy=     -339.9209625615 GEMAX=        0.0000207830
 energy increased from     -339.9209798961 to  -339.9209625615 decreasing step to      0.00000004
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.70 SECONDS                    Energy=     -339.9209633058 GEMAX=        0.0000203273
 energy increased from     -339.9209798961 to  -339.9209633058 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.12 SECONDS                    Energy=     -339.9209640161 GEMAX=        0.0000198642
 energy increased from     -339.9209798961 to  -339.9209640161 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.70 SECONDS                    Energy=     -339.9209646942 GEMAX=        0.0000194175
 energy increased from     -339.9209798961 to  -339.9209646942 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.77 SECONDS                    Energy=     -339.9209653424 GEMAX=        0.0000190552
 energy increased from     -339.9209798961 to  -339.9209653424 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.26 SECONDS                    Energy=     -339.9209659621 GEMAX=        0.0000186086
 energy increased from     -339.9209798961 to  -339.9209659621 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 46.89 SECONDS                    Energy=     -339.9209665553 GEMAX=        0.0000182251
  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 40.90 SECONDS                    Energy=     -339.9209671231 GEMAX=        0.0000178661
 energy increased from     -339.9209798961 to  -339.9209671231 decreasing step to      0.00000006
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.96 SECONDS                    Energy=     -339.9209676667 GEMAX=        0.0000175245
 energy increased from     -339.9209798961 to  -339.9209676667 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.89 SECONDS                    Energy=     -339.9209681878 GEMAX=        0.0000172153
 energy increased from     -339.9209798961 to  -339.9209681878 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.42 SECONDS                    Energy=     -339.9209686872 GEMAX=        0.0000169357
 energy increased from     -339.9209798961 to  -339.9209686872 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.01 SECONDS                    Energy=     -339.9209691659 GEMAX=        0.0000166708
 energy increased from     -339.9209798961 to  -339.9209691659 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.53 SECONDS                    Energy=     -339.9209696255 GEMAX=        0.0000163759
 energy increased from     -339.9209798961 to  -339.9209696255 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.56 SECONDS                    Energy=     -339.9209700664 GEMAX=        0.0000161684
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.65 SECONDS                    Energy=     -339.9209704894 GEMAX=        0.0000158770
 energy increased from     -339.9209798961 to  -339.9209704894 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.34 SECONDS                    Energy=     -339.9209708957 GEMAX=        0.0000156228
 energy increased from     -339.9209798961 to  -339.9209708957 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.03 SECONDS                    Energy=     -339.9209712860 GEMAX=        0.0000154441
 energy increased from     -339.9209798961 to  -339.9209712860 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.97 SECONDS                    Energy=     -339.9209716607 GEMAX=        0.0000152250
 energy increased from     -339.9209798961 to  -339.9209716607 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.52 SECONDS                    Energy=     -339.9209720211 GEMAX=        0.0000150010
 energy increased from     -339.9209798961 to  -339.9209720211 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.54 SECONDS                    Energy=     -339.9209723674 GEMAX=        0.0000146805
 energy increased from     -339.9209798961 to  -339.9209723674 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.79 SECONDS                    Energy=     -339.9209727005 GEMAX=        0.0000145194
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.90 SECONDS                    Energy=     -339.9209730207 GEMAX=        0.0000142292
 energy increased from     -339.9209798961 to  -339.9209730207 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.17 SECONDS                    Energy=     -339.9209733289 GEMAX=        0.0000139921
 energy increased from     -339.9209798961 to  -339.9209733289 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.61 SECONDS                    Energy=     -339.9209736252 GEMAX=        0.0000137398
 energy increased from     -339.9209798961 to  -339.9209736252 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.68 SECONDS                    Energy=     -339.9209739106 GEMAX=        0.0000136234
 energy increased from     -339.9209798961 to  -339.9209739106 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.09 SECONDS                    Energy=     -339.9209741850 GEMAX=        0.0000133391
 energy increased from     -339.9209798961 to  -339.9209741850 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.15 SECONDS                    Energy=     -339.9209744493 GEMAX=        0.0000131713
 energy increased from     -339.9209798961 to  -339.9209744493 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.48 SECONDS                    Energy=     -339.9209747037 GEMAX=        0.0000129115
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.07 SECONDS                    Energy=     -339.9209749488 GEMAX=        0.0000127015
 energy increased from     -339.9209798961 to  -339.9209749488 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.68 SECONDS                    Energy=     -339.9209751848 GEMAX=        0.0000125765
 energy increased from     -339.9209798961 to  -339.9209751848 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.81 SECONDS                    Energy=     -339.9209754120 GEMAX=        0.0000123536
 energy increased from     -339.9209798961 to  -339.9209754120 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.63 SECONDS                    Energy=     -339.9209756310 GEMAX=        0.0000121144
 energy increased from     -339.9209798961 to  -339.9209756310 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.75 SECONDS                    Energy=     -339.9209758419 GEMAX=        0.0000118914
 energy increased from     -339.9209798961 to  -339.9209758419 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.97 SECONDS                    Energy=     -339.9209760452 GEMAX=        0.0000117042
 energy increased from     -339.9209798961 to  -339.9209760452 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.88 SECONDS                    Energy=     -339.9209762411 GEMAX=        0.0000115226
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.19 SECONDS                    Energy=     -339.9209764299 GEMAX=        0.0000113288
 energy increased from     -339.9209798961 to  -339.9209764299 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.60 SECONDS                    Energy=     -339.9209766119 GEMAX=        0.0000112128
 energy increased from     -339.9209798961 to  -339.9209766119 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.14 SECONDS                    Energy=     -339.9209767873 GEMAX=        0.0000109710
 energy increased from     -339.9209798961 to  -339.9209767873 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.00 SECONDS                    Energy=     -339.9209769564 GEMAX=        0.0000108398
 energy increased from     -339.9209798961 to  -339.9209769564 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.98 SECONDS                    Energy=     -339.9209771195 GEMAX=        0.0000106305
 energy increased from     -339.9209798961 to  -339.9209771195 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.69 SECONDS                    Energy=     -339.9209772767 GEMAX=        0.0000104408
 energy increased from     -339.9209798961 to  -339.9209772767 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.42 SECONDS                    Energy=     -339.9209774282 GEMAX=        0.0000102673
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.08 SECONDS                    Energy=     -339.9209775745 GEMAX=        0.0000101026
 energy increased from     -339.9209798961 to  -339.9209775745 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.66 SECONDS                    Energy=     -339.9209777155 GEMAX=        0.0000099492
 energy increased from     -339.9209798961 to  -339.9209777155 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.63 SECONDS                    Energy=     -339.9209778515 GEMAX=        0.0000097780
 energy increased from     -339.9209798961 to  -339.9209778515 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.28 SECONDS                    Energy=     -339.9209779826 GEMAX=        0.0000096167
 energy increased from     -339.9209798961 to  -339.9209779826 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.23 SECONDS                    Energy=     -339.9209781092 GEMAX=        0.0000094600
 energy increased from     -339.9209798961 to  -339.9209781092 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.38 SECONDS                    Energy=     -339.9209782312 GEMAX=        0.0000093045
 energy increased from     -339.9209798961 to  -339.9209782312 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.47 SECONDS                    Energy=     -339.9209783490 GEMAX=        0.0000091512
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.28 SECONDS                    Energy=     -339.9209784625 GEMAX=        0.0000089944
 energy increased from     -339.9209798961 to  -339.9209784625 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.66 SECONDS                    Energy=     -339.9209785722 GEMAX=        0.0000088652
 energy increased from     -339.9209798961 to  -339.9209785722 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.05 SECONDS                    Energy=     -339.9209786780 GEMAX=        0.0000087028
 energy increased from     -339.9209798961 to  -339.9209786780 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.77 SECONDS                    Energy=     -339.9209787800 GEMAX=        0.0000085686
 energy increased from     -339.9209798961 to  -339.9209787800 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.80 SECONDS                    Energy=     -339.9209788785 GEMAX=        0.0000084226
 energy increased from     -339.9209798961 to  -339.9209788785 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.07 SECONDS                    Energy=     -339.9209789735 GEMAX=        0.0000082846
 energy increased from     -339.9209798961 to  -339.9209789735 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.93 SECONDS                    Energy=     -339.9209790653 GEMAX=        0.0000081518
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.42 SECONDS                    Energy=     -339.9209791538 GEMAX=        0.0000080064
 energy increased from     -339.9209798961 to  -339.9209791538 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.54 SECONDS                    Energy=     -339.9209792392 GEMAX=        0.0000078762
 energy increased from     -339.9209798961 to  -339.9209792392 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.13 SECONDS                    Energy=     -339.9209793216 GEMAX=        0.0000077557
 energy increased from     -339.9209798961 to  -339.9209793216 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.17 SECONDS                    Energy=     -339.9209794012 GEMAX=        0.0000076504
 energy increased from     -339.9209798961 to  -339.9209794012 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.31 SECONDS                    Energy=     -339.9209794780 GEMAX=        0.0000075024
 energy increased from     -339.9209798961 to  -339.9209794780 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.32 SECONDS                    Energy=     -339.9209795522 GEMAX=        0.0000073716
 energy increased from     -339.9209798961 to  -339.9209795522 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.49 SECONDS                    Energy=     -339.9209796237 GEMAX=        0.0000072458
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.14 SECONDS                    Energy=     -339.9209796928 GEMAX=        0.0000071264
 energy increased from     -339.9209798961 to  -339.9209796928 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.65 SECONDS                    Energy=     -339.9209797595 GEMAX=        0.0000070471
 energy increased from     -339.9209798961 to  -339.9209797595 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.93 SECONDS                    Energy=     -339.9209798239 GEMAX=        0.0000069288
 energy increased from     -339.9209798961 to  -339.9209798239 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.40 SECONDS                    Energy=     -339.9209798860 GEMAX=        0.0000067816
 energy increased from     -339.9209798961 to  -339.9209798860 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.52 SECONDS                    Energy=     -339.9209799460 GEMAX=        0.0000066689
 Energy and RMS force=     -339.9209799460        0.0001531031 after      9 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.78 SECONDS                    Energy=     -339.9209800039 GEMAX=        0.0000065540
 Energy and RMS force=     -339.9209800039        0.0001526331 after     10 LBFGS steps, step: 0.0000000000

 Beginning of optimization cycle   16.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES  8.98 SECONDS                    Energy=     -339.9213619820 GEMAX=        0.0000166320
 CPU time for CPMD call :    0 HOURS  3 MINUTES  8.24 SECONDS                    Energy=     -339.9213549040 GEMAX=        0.0000169673
 Eigenvalue and RMS force=   -0.4730488750        0.3808228484E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4730489 RMS force=      0.0038082
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.17 SECONDS                    Energy=     -339.9209800312 GEMAX=        0.0000065292
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.839389E-04   -0.473049E+00 -0.177442E-03 0.434497E-01    0.517160E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209800312        0.0001556558 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.98 SECONDS                    Energy=     -339.9209800980 GEMAX=        0.0000063801
 Energy and RMS force=     -339.9209800980        0.0001531217 after      1 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.28 SECONDS                    Energy=     -339.9209801540 GEMAX=        0.0000062874
 Energy and RMS force=     -339.9209801540        0.0001516680 after      2 LBFGS steps, step: 0.0000000239
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.82 SECONDS                    Energy=     -339.9209802201 GEMAX=        0.0000061524
 Energy and RMS force=     -339.9209802201        0.0001498792 after      3 LBFGS steps, step: 0.0000486971
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.83 SECONDS                    Energy=     -339.9209805549 GEMAX=        0.0000060088
 Energy and RMS force=     -339.9209805549        0.0001664298 after      4 LBFGS steps, step: 0.0014790474
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.89 SECONDS                    Energy=     -339.9209848603 GEMAX=        0.0000074822
 Energy and RMS force=     -339.9209848603        0.0001576232 after      5 LBFGS steps, step: 0.0034277671
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.50 SECONDS                    Energy=     -339.9209843272 GEMAX=        0.0000097238
 energy increased from     -339.9209848603 to  -339.9209843272 decreasing step to      0.00026603
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.04 SECONDS                    Energy=     -339.9209856474 GEMAX=        0.0000078250
 Energy and RMS force=     -339.9209856474        0.0001759899 after      6 LBFGS steps, step: 0.0002660271
 CPU time for CPMD call :    0 HOURS  2 MINUTES 45.67 SECONDS                    Energy=     -339.9151583496 GEMAX=        0.0000264931
 energy increased from     -339.9209856474 to  -339.9151583496 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 57.54 SECONDS                    Energy=     -339.9209135586 GEMAX=        0.0000219482
 energy increased from     -339.9209856474 to  -339.9209135586 decreasing step to      0.00200000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 25.40 SECONDS                    Energy=     -339.9209687291 GEMAX=        0.0000190846
 energy increased from     -339.9209856474 to  -339.9209687291 decreasing step to      0.00020000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.86 SECONDS                    Energy=     -339.9209740715 GEMAX=        0.0000162929
 energy increased from     -339.9209856474 to  -339.9209740715 decreasing step to      0.00002000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.77 SECONDS                    Energy=     -339.9209760248 GEMAX=        0.0000207188
 energy increased from     -339.9209856474 to  -339.9209760248 decreasing step to      0.00000200
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.73 SECONDS                    Energy=     -339.9209776944 GEMAX=        0.0000351073
 energy increased from     -339.9209856474 to  -339.9209776944 decreasing step to      0.00000020
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.49 SECONDS                    Energy=     -339.9209803020 GEMAX=        0.0000108386
  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 36.37 SECONDS                    Energy=     -339.9209812117 GEMAX=        0.0000101670
 energy increased from     -339.9209856474 to  -339.9209812117 decreasing step to      0.00000085
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.11 SECONDS                    Energy=     -339.9209819499 GEMAX=        0.0000091387
 energy increased from     -339.9209856474 to  -339.9209819499 decreasing step to      0.00000009
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.21 SECONDS                    Energy=     -339.9209825705 GEMAX=        0.0000083892
 energy increased from     -339.9209856474 to  -339.9209825705 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.38 SECONDS                    Energy=     -339.9209830907 GEMAX=        0.0000079415
 energy increased from     -339.9209856474 to  -339.9209830907 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.26 SECONDS                    Energy=     -339.9209835194 GEMAX=        0.0000127875
 energy increased from     -339.9209856474 to  -339.9209835194 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.97 SECONDS                    Energy=     -339.9209838594 GEMAX=        0.0000240647
 energy increased from     -339.9209856474 to  -339.9209838594 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.38 SECONDS                    Energy=     -339.9209840998 GEMAX=        0.0000397853
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.61 SECONDS                    Energy=     -339.9209845927 GEMAX=        0.0000046862
 energy increased from     -339.9209856474 to  -339.9209845927 decreasing step to      0.00000387
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.83 SECONDS                    Energy=     -339.9209848175 GEMAX=        0.0000044918
 energy increased from     -339.9209856474 to  -339.9209848175 decreasing step to      0.00000039
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.40 SECONDS                    Energy=     -339.9209850136 GEMAX=        0.0000042010
 energy increased from     -339.9209856474 to  -339.9209850136 decreasing step to      0.00000004
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.37 SECONDS                    Energy=     -339.9209851802 GEMAX=        0.0000037160
 energy increased from     -339.9209856474 to  -339.9209851802 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.16 SECONDS                    Energy=     -339.9209853204 GEMAX=        0.0000059000
 energy increased from     -339.9209856474 to  -339.9209853204 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.29 SECONDS                    Energy=     -339.9209854338 GEMAX=        0.0000102541
 energy increased from     -339.9209856474 to  -339.9209854338 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.63 SECONDS                    Energy=     -339.9209855163 GEMAX=        0.0000179490
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.62 SECONDS                    Energy=     -339.9209855572 GEMAX=        0.0000312708
 energy increased from     -339.9209856474 to  -339.9209855572 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.49 SECONDS                    Energy=     -339.9209857846 GEMAX=        0.0000026771
 Energy and RMS force=     -339.9209857846        0.0001230662 after      7 LBFGS steps, step: 0.0000000693
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.76 SECONDS                    Energy=     -339.9209858633 GEMAX=        0.0000027096
 Energy and RMS force=     -339.9209858633        0.0001232660 after      8 LBFGS steps, step: 0.0000011264
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.68 SECONDS                    Energy=     -339.9209859770 GEMAX=        0.0000029694
 Energy and RMS force=     -339.9209859770        0.0001173717 after      9 LBFGS steps, step: 0.0000717083
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.16 SECONDS                    Energy=     -339.9209852462 GEMAX=        0.0000107380
 energy increased from     -339.9209859770 to  -339.9209852462 decreasing step to      0.00071226
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.54 SECONDS                    Energy=     -339.9209858495 GEMAX=        0.0000149847
 energy increased from     -339.9209859770 to  -339.9209858495 decreasing step to      0.00007123
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.21 SECONDS                    Energy=     -339.9209852598 GEMAX=        0.0000200261
 energy increased from     -339.9209859770 to  -339.9209852598 decreasing step to      0.00000712
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.96 SECONDS                    Energy=     -339.9209856961 GEMAX=        0.0000313298
 energy increased from     -339.9209859770 to  -339.9209856961 decreasing step to      0.00000071
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.83 SECONDS                    Energy=     -339.9209861791 GEMAX=        0.0000025318
 Energy and RMS force=     -339.9209861791        0.0001642491 after     10 LBFGS steps, step: 0.0000007123

 Beginning of optimization cycle   17.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 13.66 SECONDS                    Energy=     -339.9213623432 GEMAX=        0.0000159306
 CPU time for CPMD call :    0 HOURS  3 MINUTES  1.56 SECONDS                    Energy=     -339.9213650844 GEMAX=        0.0000169747
 Eigenvalue and RMS force=   -0.4719183750        0.3873232766E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4719184 RMS force=      0.0038732
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.44 SECONDS                    Energy=     -339.9209862552 GEMAX=        0.0000023842
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.694894E-04   -0.471918E+00  0.147249E-03 0.394997E-01    0.456719E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209862552        0.0001464203 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.53 SECONDS                    Energy=     -339.9209863660 GEMAX=        0.0000084107
 Energy and RMS force=     -339.9209863660        0.0001336075 after      1 LBFGS steps, step: 0.0004791439
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.49 SECONDS                    Energy=     -339.9209858350 GEMAX=        0.0000188952
 energy increased from     -339.9209863660 to  -339.9209858350 decreasing step to      0.00010569
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.12 SECONDS                    Energy=     -339.9209867226 GEMAX=        0.0000029852
 Energy and RMS force=     -339.9209867226        0.0001445176 after      2 LBFGS steps, step: 0.0001056897
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.83 SECONDS                    Energy=     -339.9209865286 GEMAX=        0.0000204195
 energy increased from     -339.9209867226 to  -339.9209865286 decreasing step to      0.00004201
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.69 SECONDS                    Energy=     -339.9209853534 GEMAX=        0.0000398550
 energy increased from     -339.9209867226 to  -339.9209853534 decreasing step to      0.00000420
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.34 SECONDS                    Energy=     -339.9209867966 GEMAX=        0.0000016722
 Energy and RMS force=     -339.9209867966        0.0001372273 after      3 LBFGS steps, step: 0.0000042012
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.61 SECONDS                    Energy=     -339.9209873479 GEMAX=        0.0000060920
 Energy and RMS force=     -339.9209873479        0.0001424005 after      4 LBFGS steps, step: 0.0016606444
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.99 SECONDS                    Energy=     -339.9209889253 GEMAX=        0.0000040155
 Energy and RMS force=     -339.9209889253        0.0000811332 after      5 LBFGS steps, step: 0.0013935651
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.13 SECONDS                    Energy=     -339.9209894450 GEMAX=        0.0000184095
 Energy and RMS force=     -339.9209894450        0.0001038159 after      6 LBFGS steps, step: 0.0007059397
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.16 SECONDS                    Energy=     -339.9209896422 GEMAX=        0.0000320923
 Energy and RMS force=     -339.9209896422        0.0001415719 after      7 LBFGS steps, step: 0.0012365348
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.17 SECONDS                    Energy=     -339.9209903962 GEMAX=        0.0000125151
 Energy and RMS force=     -339.9209903962        0.0001747864 after      8 LBFGS steps, step: 0.0007076985
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.36 SECONDS                    Energy=     -339.9209889592 GEMAX=        0.0000266075
 energy increased from     -339.9209903962 to  -339.9209889592 decreasing step to      0.00009446
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.71 SECONDS                    Energy=     -339.9209910800 GEMAX=        0.0000030752
 Energy and RMS force=     -339.9209910800        0.0000879034 after      9 LBFGS steps, step: 0.0000944572
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.30 SECONDS                    Energy=     -339.9209911282 GEMAX=        0.0000136055
 Energy and RMS force=     -339.9209911282        0.0001223152 after     10 LBFGS steps, step: 0.0005107074

 Beginning of optimization cycle   18.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 15.88 SECONDS                    Energy=     -339.9213690893 GEMAX=        0.0000178029
 CPU time for CPMD call :    0 HOURS  3 MINUTES 11.60 SECONDS                    Energy=     -339.9213682295 GEMAX=        0.0000157772
 Eigenvalue and RMS force=   -0.4719140000        0.3891582090E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4719140 RMS force=      0.0038916
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.73 SECONDS                    Energy=     -339.9209912536 GEMAX=        0.0000122035
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.372363E-04   -0.471914E+00  0.789048E-04 0.359088E-01    0.556795E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209912536        0.0001537337 after      0 LBFGS steps
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.56 SECONDS                    Energy=     -339.9209884538 GEMAX=        0.0000218453
 energy increased from     -339.9209912536 to  -339.9209884538 decreasing step to      0.00013587
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.91 SECONDS                    Energy=     -339.9209914462 GEMAX=        0.0000094559
 Energy and RMS force=     -339.9209914462        0.0000773792 after      1 LBFGS steps, step: 0.0001358686
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.99 SECONDS                    Energy=     -339.9209915518 GEMAX=        0.0000159963
 Energy and RMS force=     -339.9209915518        0.0000953547 after      2 LBFGS steps, step: 0.0002218237
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.20 SECONDS                    Energy=     -339.9209910417 GEMAX=        0.0000378852
 energy increased from     -339.9209915518 to  -339.9209910417 decreasing step to      0.00012217
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.67 SECONDS                    Energy=     -339.9209917239 GEMAX=        0.0000092141
 Energy and RMS force=     -339.9209917239        0.0001602062 after      3 LBFGS steps, step: 0.0001221690
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.82 SECONDS                    Energy=     -339.9209916874 GEMAX=        0.0000158934
 energy increased from     -339.9209917239 to  -339.9209916874 decreasing step to      0.00003136
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.66 SECONDS                    Energy=     -339.9209916444 GEMAX=        0.0000273291
 energy increased from     -339.9209917239 to  -339.9209916444 decreasing step to      0.00000314
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.96 SECONDS                    Energy=     -339.9209916474 GEMAX=        0.0000467151
 energy increased from     -339.9209917239 to  -339.9209916474 decreasing step to      0.00000031
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.20 SECONDS                    Energy=     -339.9209918073 GEMAX=        0.0000019632
 Energy and RMS force=     -339.9209918073        0.0001215755 after      4 LBFGS steps, step: 0.0000003136
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.24 SECONDS                    Energy=     -339.9209918619 GEMAX=        0.0000033253
 Energy and RMS force=     -339.9209918619        0.0001190255 after      5 LBFGS steps, step: 0.0000750371
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 25.71 SECONDS                    Energy=     -339.9209878309 GEMAX=        0.0000044181
 energy increased from     -339.9209918619 to  -339.9209878309 decreasing step to      0.00080579
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.62 SECONDS                    Energy=     -339.9209895513 GEMAX=        0.0000269341
 energy increased from     -339.9209918619 to  -339.9209895513 decreasing step to      0.00008058
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.59 SECONDS                    Energy=     -339.9209897043 GEMAX=        0.0000233599
 energy increased from     -339.9209918619 to  -339.9209897043 decreasing step to      0.00000806
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.34 SECONDS                    Energy=     -339.9209906428 GEMAX=        0.0000207541
 energy increased from     -339.9209918619 to  -339.9209906428 decreasing step to      0.00000081
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.57 SECONDS                    Energy=     -339.9209907655 GEMAX=        0.0000320812
 energy increased from     -339.9209918619 to  -339.9209907655 decreasing step to      0.00000008
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.15 SECONDS                    Energy=     -339.9209918154 GEMAX=        0.0000018013
 energy increased from     -339.9209918619 to  -339.9209918154 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.58 SECONDS                    Energy=     -339.9209918800 GEMAX=        0.0000019366
 Energy and RMS force=     -339.9209918800        0.0001289785 after      6 LBFGS steps, step: 0.0000000081
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.44 SECONDS                    Energy=     -339.9209910428 GEMAX=        0.0000400491
 energy increased from     -339.9209918800 to  -339.9209910428 decreasing step to      0.00005263
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.78 SECONDS                    Energy=     -339.9209919266 GEMAX=        0.0000016310
 Energy and RMS force=     -339.9209919266        0.0001334180 after      7 LBFGS steps, step: 0.0000526318
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.47 SECONDS                    Energy=     -339.9209922674 GEMAX=        0.0000041222
 Energy and RMS force=     -339.9209922674        0.0001384150 after      8 LBFGS steps, step: 0.0014033407
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.98 SECONDS                    Energy=     -339.9209911467 GEMAX=        0.0000276874
 energy increased from     -339.9209922674 to  -339.9209911467 decreasing step to      0.00015530
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.17 SECONDS                    Energy=     -339.9209924642 GEMAX=        0.0000049679
 Energy and RMS force=     -339.9209924642        0.0001772897 after      9 LBFGS steps, step: 0.0001552981
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.26 SECONDS                    Energy=     -339.9209920577 GEMAX=        0.0000100842
 energy increased from     -339.9209924642 to  -339.9209920577 decreasing step to      0.00024845
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.59 SECONDS                    Energy=     -339.9209924337 GEMAX=        0.0000113118
 energy increased from     -339.9209924642 to  -339.9209924337 decreasing step to      0.00002485
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.58 SECONDS                    Energy=     -339.9209923944 GEMAX=        0.0000157918
 energy increased from     -339.9209924642 to  -339.9209923944 decreasing step to      0.00000248
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.11 SECONDS                    Energy=     -339.9209924547 GEMAX=        0.0000229670
 energy increased from     -339.9209924642 to  -339.9209924547 decreasing step to      0.00000025
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.36 SECONDS                    Energy=     -339.9209924265 GEMAX=        0.0000370376
 energy increased from     -339.9209924642 to  -339.9209924265 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.09 SECONDS                    Energy=     -339.9209925522 GEMAX=        0.0000010118
 Energy and RMS force=     -339.9209925522        0.0001318651 after     10 LBFGS steps, step: 0.0000000248

 Beginning of optimization cycle   19.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 12.04 SECONDS                    Energy=     -339.9213714675 GEMAX=        0.0000158869
 CPU time for CPMD call :    0 HOURS  3 MINUTES 14.45 SECONDS                    Energy=     -339.9213676258 GEMAX=        0.0000167860
 Eigenvalue and RMS force=   -0.4712430625        0.3954382578E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4712431 RMS force=      0.0039544
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.08 SECONDS                    Energy=     -339.9209925660 GEMAX=        0.0000011450
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.131407E-04   -0.471243E+00 -0.278852E-04 0.326444E-01    0.477585E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209925660        0.0001280898 after      0 LBFGS steps
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.77 SECONDS                    Energy=     -339.9209925817 GEMAX=        0.0000153759
 Energy and RMS force=     -339.9209925817        0.0001400122 after      1 LBFGS steps, step: 0.0003137901
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.06 SECONDS                    Energy=     -339.9209927100 GEMAX=        0.0000185907
 Energy and RMS force=     -339.9209927100        0.0001229637 after      2 LBFGS steps, step: 0.0005912291
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.57 SECONDS                    Energy=     -339.9209924768 GEMAX=        0.0000392704
 energy increased from     -339.9209927100 to  -339.9209924768 decreasing step to      0.00009402
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.77 SECONDS                    Energy=     -339.9209931454 GEMAX=        0.0000016364
 Energy and RMS force=     -339.9209931454        0.0001592729 after      3 LBFGS steps, step: 0.0000940163
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.06 SECONDS                    Energy=     -339.9209930228 GEMAX=        0.0000120986
 energy increased from     -339.9209931454 to  -339.9209930228 decreasing step to      0.00003357
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.13 SECONDS                    Energy=     -339.9209926134 GEMAX=        0.0000246345
 energy increased from     -339.9209931454 to  -339.9209926134 decreasing step to      0.00000336
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.92 SECONDS                    Energy=     -339.9209925456 GEMAX=        0.0000285598
 energy increased from     -339.9209931454 to  -339.9209925456 decreasing step to      0.00000034
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.16 SECONDS                    Energy=     -339.9209922846 GEMAX=        0.0000358838
 energy increased from     -339.9209931454 to  -339.9209922846 decreasing step to      0.00000003
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.44 SECONDS                    Energy=     -339.9209931920 GEMAX=        0.0000010093
 Energy and RMS force=     -339.9209931920        0.0001318804 after      4 LBFGS steps, step: 0.0000000336
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 32.29 SECONDS                    Energy=     -339.9209316551 GEMAX=        0.0000138274
 energy increased from     -339.9209931920 to  -339.9209316551 decreasing step to      0.00210352
 CPU time for CPMD call :    0 HOURS  1 MINUTES 27.82 SECONDS                    Energy=     -339.9209915455 GEMAX=        0.0000138230
 energy increased from     -339.9209931920 to  -339.9209915455 decreasing step to      0.00021035
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.84 SECONDS                    Energy=     -339.9209922107 GEMAX=        0.0000085959
 energy increased from     -339.9209931920 to  -339.9209922107 decreasing step to      0.00002104
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.07 SECONDS                    Energy=     -339.9209925314 GEMAX=        0.0000137767
 energy increased from     -339.9209931920 to  -339.9209925314 decreasing step to      0.00000210
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.29 SECONDS                    Energy=     -339.9209927842 GEMAX=        0.0000226895
 energy increased from     -339.9209931920 to  -339.9209927842 decreasing step to      0.00000021
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.93 SECONDS                    Energy=     -339.9209928722 GEMAX=        0.0000379754
 energy increased from     -339.9209931920 to  -339.9209928722 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.36 SECONDS                    Energy=     -339.9209930170 GEMAX=        0.0000013438
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.20 SECONDS                    Energy=     -339.9209930838 GEMAX=        0.0000043830
 energy increased from     -339.9209931920 to  -339.9209930838 decreasing step to      0.00000454
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.36 SECONDS                    Energy=     -339.9209930909 GEMAX=        0.0000086142
 energy increased from     -339.9209931920 to  -339.9209930909 decreasing step to      0.00000045
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.87 SECONDS                    Energy=     -339.9209930945 GEMAX=        0.0000101713
 energy increased from     -339.9209931920 to  -339.9209930945 decreasing step to      0.00000005
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.95 SECONDS                    Energy=     -339.9209930720 GEMAX=        0.0000126657
 energy increased from     -339.9209931920 to  -339.9209930720 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.85 SECONDS                    Energy=     -339.9209930198 GEMAX=        0.0000171664
 energy increased from     -339.9209931920 to  -339.9209930198 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.73 SECONDS                    Energy=     -339.9209929241 GEMAX=        0.0000297494
 energy increased from     -339.9209931920 to  -339.9209929241 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.44 SECONDS                    Energy=     -339.9209927605 GEMAX=        0.0000515086
  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  3.93 SECONDS                    Energy=     -339.9209931948 GEMAX=        0.0000021950
 Energy and RMS force=     -339.9209931948        0.0001321568 after      5 LBFGS steps, step: 0.0000071332
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.42 SECONDS                    Energy=     -339.9209932934 GEMAX=        0.0000036342
 Energy and RMS force=     -339.9209932934        0.0001285000 after      6 LBFGS steps, step: 0.0002432151
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.70 SECONDS                    Energy=     -339.9209937857 GEMAX=        0.0000071492
 Energy and RMS force=     -339.9209937857        0.0000892948 after      7 LBFGS steps, step: 0.0005690958
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.13 SECONDS                    Energy=     -339.9209945007 GEMAX=        0.0000113088
 Energy and RMS force=     -339.9209945007        0.0000996686 after      8 LBFGS steps, step: 0.0006747532
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.15 SECONDS                    Energy=     -339.9209948325 GEMAX=        0.0000184869
 Energy and RMS force=     -339.9209948325        0.0001190812 after      9 LBFGS steps, step: 0.0006550415
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.97 SECONDS                    Energy=     -339.9209953644 GEMAX=        0.0000313432
 Energy and RMS force=     -339.9209953644        0.0000990579 after     10 LBFGS steps, step: 0.0003305647

 Beginning of optimization cycle   20.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 17.42 SECONDS                    Energy=     -339.9213733832 GEMAX=        0.0000138733
 CPU time for CPMD call :    0 HOURS  3 MINUTES 14.34 SECONDS                    Energy=     -339.9213716128 GEMAX=        0.0000161802
 Eigenvalue and RMS force=   -0.4714169999        0.3955405153E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4714170 RMS force=      0.0039554
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.97 SECONDS                    Energy=     -339.9209956124 GEMAX=        0.0000011683
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.236065E-04   -0.471417E+00 -0.500755E-04 0.296767E-01    0.648654E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209956124        0.0000844519 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.79 SECONDS                    Energy=     -339.9209975984 GEMAX=        0.0000048006
 Energy and RMS force=     -339.9209975984        0.0000964146 after      1 LBFGS steps, step: 0.0018104589
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.44 SECONDS                    Energy=     -339.9209964238 GEMAX=        0.0000244396
 energy increased from     -339.9209975984 to  -339.9209964238 decreasing step to      0.00016128
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.93 SECONDS                    Energy=     -339.9209980810 GEMAX=        0.0000047881
 Energy and RMS force=     -339.9209980810        0.0001540554 after      2 LBFGS steps, step: 0.0001612788
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.81 SECONDS                    Energy=     -339.9209869388 GEMAX=        0.0000134375
 energy increased from     -339.9209980810 to  -339.9209869388 decreasing step to      0.00056607
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.49 SECONDS                    Energy=     -339.9209974011 GEMAX=        0.0000127379
 energy increased from     -339.9209980810 to  -339.9209974011 decreasing step to      0.00005661
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.81 SECONDS                    Energy=     -339.9209973357 GEMAX=        0.0000172499
 energy increased from     -339.9209980810 to  -339.9209973357 decreasing step to      0.00000566
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.58 SECONDS                    Energy=     -339.9209976587 GEMAX=        0.0000249767
 energy increased from     -339.9209980810 to  -339.9209976587 decreasing step to      0.00000057
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.35 SECONDS                    Energy=     -339.9209976063 GEMAX=        0.0000373496
 energy increased from     -339.9209980810 to  -339.9209976063 decreasing step to      0.00000006
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.84 SECONDS                    Energy=     -339.9209981429 GEMAX=        0.0000014392
 Energy and RMS force=     -339.9209981429        0.0001351643 after      3 LBFGS steps, step: 0.0000000566
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.95 SECONDS                    Energy=     -339.9209981936 GEMAX=        0.0000015197
 Energy and RMS force=     -339.9209981936        0.0001241964 after      4 LBFGS steps, step: 0.0000149708
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.92 SECONDS                    Energy=     -339.9209982036 GEMAX=        0.0000053915
 Energy and RMS force=     -339.9209982036        0.0001275961 after      5 LBFGS steps, step: 0.0005362801
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.50 SECONDS                    Energy=     -339.9209984569 GEMAX=        0.0000096702
 Energy and RMS force=     -339.9209984569        0.0001328104 after      6 LBFGS steps, step: 0.0003259563
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.42 SECONDS                    Energy=     -339.9209964666 GEMAX=        0.0000217641
 energy increased from     -339.9209984569 to  -339.9209964666 decreasing step to      0.00015204
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.65 SECONDS                    Energy=     -339.9209986823 GEMAX=        0.0000033094
 Energy and RMS force=     -339.9209986823        0.0001340115 after      7 LBFGS steps, step: 0.0001520372
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.20 SECONDS                    Energy=     -339.9209944656 GEMAX=        0.0000365831
 energy increased from     -339.9209986823 to  -339.9209944656 decreasing step to      0.00017194
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.31 SECONDS                    Energy=     -339.9209986164 GEMAX=        0.0000038486
 energy increased from     -339.9209986823 to  -339.9209986164 decreasing step to      0.00001719
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.59 SECONDS                    Energy=     -339.9209986918 GEMAX=        0.0000041788
 Energy and RMS force=     -339.9209986918        0.0001177597 after      8 LBFGS steps, step: 0.0000171942
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.24 SECONDS                    Energy=     -339.9209987054 GEMAX=        0.0000066394
 Energy and RMS force=     -339.9209987054        0.0001213213 after      9 LBFGS steps, step: 0.0000638153
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.66 SECONDS                    Energy=     -339.9209987206 GEMAX=        0.0000105096
 Energy and RMS force=     -339.9209987206        0.0001136734 after     10 LBFGS steps, step: 0.0000959215

 Beginning of optimization cycle   21.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES  5.34 SECONDS                    Energy=     -339.9213751873 GEMAX=        0.0000164403
 CPU time for CPMD call :    0 HOURS  3 MINUTES  9.05 SECONDS                    Energy=     -339.9213765831 GEMAX=        0.0000149818
 Eigenvalue and RMS force=   -0.4714557500        0.4013947344E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4714558 RMS force=      0.0040139
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.96 SECONDS                    Energy=     -339.9209987162 GEMAX=        0.0000168802
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.318071E-04   -0.471456E+00  0.674656E-04 0.269788E-01    0.810668E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9209987162        0.0001208654 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.56 SECONDS                    Energy=     -339.9209988854 GEMAX=        0.0000278650
 Energy and RMS force=     -339.9209988854        0.0000885028 after      1 LBFGS steps, step: 0.0002623859
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.26 SECONDS                    Energy=     -339.9209985656 GEMAX=        0.0000464255
 energy increased from     -339.9209988854 to  -339.9209985656 decreasing step to      0.00010143
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.17 SECONDS                    Energy=     -339.9209991828 GEMAX=        0.0000099992
 Energy and RMS force=     -339.9209991828        0.0001627627 after      2 LBFGS steps, step: 0.0001014335
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.65 SECONDS                    Energy=     -339.9209993158 GEMAX=        0.0000170445
 Energy and RMS force=     -339.9209993158        0.0001224994 after      3 LBFGS steps, step: 0.0002209260
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.21 SECONDS                    Energy=     -339.9209986938 GEMAX=        0.0000422025
 energy increased from     -339.9209993158 to  -339.9209986938 decreasing step to      0.00006892
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.22 SECONDS                    Energy=     -339.9209994288 GEMAX=        0.0000062881
 Energy and RMS force=     -339.9209994288        0.0001405779 after      4 LBFGS steps, step: 0.0000689154
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.74 SECONDS                    Energy=     -339.9209998198 GEMAX=        0.0000036502
 Energy and RMS force=     -339.9209998198        0.0001139004 after      5 LBFGS steps, step: 0.0010335045
 CPU time for CPMD call :    0 HOURS  0 MINUTES 55.29 SECONDS                    Energy=     -339.9209993515 GEMAX=        0.0000062322
 energy increased from     -339.9209998198 to  -339.9209993515 decreasing step to      0.00023678
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.51 SECONDS                    Energy=     -339.9209972924 GEMAX=        0.0000135077
 energy increased from     -339.9209998198 to  -339.9209972924 decreasing step to      0.00002368
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.83 SECONDS                    Energy=     -339.9209988938 GEMAX=        0.0000098519
 energy increased from     -339.9209998198 to  -339.9209988938 decreasing step to      0.00000237
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.29 SECONDS                    Energy=     -339.9209992071 GEMAX=        0.0000137187
 energy increased from     -339.9209998198 to  -339.9209992071 decreasing step to      0.00000024
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.69 SECONDS                    Energy=     -339.9209993150 GEMAX=        0.0000229557
 energy increased from     -339.9209998198 to  -339.9209993150 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.02 SECONDS                    Energy=     -339.9209993136 GEMAX=        0.0000384378
 energy increased from     -339.9209998198 to  -339.9209993136 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.02 SECONDS                    Energy=     -339.9209998933 GEMAX=        0.0000010582
 Energy and RMS force=     -339.9209998933        0.0001268390 after      6 LBFGS steps, step: 0.0000000024
 CPU time for CPMD call :    0 HOURS  1 MINUTES 29.28 SECONDS                    Energy=     -339.9209590327 GEMAX=        0.0000102865
 energy increased from     -339.9209998933 to  -339.9209590327 decreasing step to      0.00165815
 CPU time for CPMD call :    0 HOURS  1 MINUTES 34.28 SECONDS                    Energy=     -339.9209990941 GEMAX=        0.0000093423
 energy increased from     -339.9209998933 to  -339.9209990941 decreasing step to      0.00016582
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.34 SECONDS                    Energy=     -339.9209963257 GEMAX=        0.0000128255
 energy increased from     -339.9209998933 to  -339.9209963257 decreasing step to      0.00001658
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.33 SECONDS                    Energy=     -339.9209979592 GEMAX=        0.0000233271
 energy increased from     -339.9209998933 to  -339.9209979592 decreasing step to      0.00000166
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.76 SECONDS                    Energy=     -339.9209984631 GEMAX=        0.0000402532
 energy increased from     -339.9209998933 to  -339.9209984631 decreasing step to      0.00000017
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.07 SECONDS                    Energy=     -339.9209995097 GEMAX=        0.0000019226
 energy increased from     -339.9209998933 to  -339.9209995097 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.53 SECONDS                    Energy=     -339.9209996708 GEMAX=        0.0000019364
  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 39.72 SECONDS                    Energy=     -339.9209998035 GEMAX=        0.0000017383
 energy increased from     -339.9209998933 to  -339.9209998035 decreasing step to      0.00000850
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.34 SECONDS                    Energy=     -339.9209997940 GEMAX=        0.0000024404
 energy increased from     -339.9209998933 to  -339.9209997940 decreasing step to      0.00000085
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.63 SECONDS                    Energy=     -339.9209998295 GEMAX=        0.0000035106
 energy increased from     -339.9209998933 to  -339.9209998295 decreasing step to      0.00000008
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.31 SECONDS                    Energy=     -339.9209998514 GEMAX=        0.0000055965
 energy increased from     -339.9209998933 to  -339.9209998514 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.13 SECONDS                    Energy=     -339.9209998609 GEMAX=        0.0000091532
 energy increased from     -339.9209998933 to  -339.9209998609 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.92 SECONDS                    Energy=     -339.9209998566 GEMAX=        0.0000150625
 energy increased from     -339.9209998933 to  -339.9209998566 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.16 SECONDS                    Energy=     -339.9209998315 GEMAX=        0.0000250778
  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 39.03 SECONDS                    Energy=     -339.9209997645 GEMAX=        0.0000420477
 energy increased from     -339.9209998933 to  -339.9209997645 decreasing step to      0.00000005
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.03 SECONDS                    Energy=     -339.9209999158 GEMAX=        0.0000007354
 Energy and RMS force=     -339.9209999158        0.0001228504 after      7 LBFGS steps, step: 0.0000000473
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.08 SECONDS                    Energy=     -339.9209999278 GEMAX=        0.0000009207
 Energy and RMS force=     -339.9209999278        0.0001219379 after      8 LBFGS steps, step: 0.0000002446
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.71 SECONDS                    Energy=     -339.9209999422 GEMAX=        0.0000015722
 Energy and RMS force=     -339.9209999422        0.0001199910 after      9 LBFGS steps, step: 0.0000068816
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.35 SECONDS                    Energy=     -339.9210000886 GEMAX=        0.0000133354
 Energy and RMS force=     -339.9210000886        0.0001403246 after     10 LBFGS steps, step: 0.0009005598

 Beginning of optimization cycle   22.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  3 MINUTES 17.35 SECONDS                    Energy=     -339.9213780353 GEMAX=        0.0000149041
 CPU time for CPMD call :    0 HOURS  3 MINUTES 14.24 SECONDS                    Energy=     -339.9213775477 GEMAX=        0.0000164884
 Eigenvalue and RMS force=   -0.4721286250        0.3990689804E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4721286 RMS force=      0.0039907
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.57 SECONDS                    Energy=     -339.9210003851 GEMAX=        0.0000157721
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.169545E-04   -0.472129E+00 -0.359108E-04 0.245262E-01    0.278423E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210003851        0.0001881476 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.74 SECONDS                    Energy=     -339.9210006333 GEMAX=        0.0000060799
 Energy and RMS force=     -339.9210006333        0.0001370642 after      1 LBFGS steps, step: 0.0009322123
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.87 SECONDS                    Energy=     -339.9210013326 GEMAX=        0.0000109232
 Energy and RMS force=     -339.9210013326        0.0001204910 after      2 LBFGS steps, step: 0.0004581490
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.57 SECONDS                    Energy=     -339.9210024925 GEMAX=        0.0000083795
 Energy and RMS force=     -339.9210024925        0.0001877994 after      3 LBFGS steps, step: 0.0019335545
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.52 SECONDS                    Energy=     -339.9210032118 GEMAX=        0.0000152120
 Energy and RMS force=     -339.9210032118        0.0000870142 after      4 LBFGS steps, step: 0.0008671693
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.36 SECONDS                    Energy=     -339.9210039256 GEMAX=        0.0000253729
 Energy and RMS force=     -339.9210039256        0.0000925395 after      5 LBFGS steps, step: 0.0005223892
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.15 SECONDS                    Energy=     -339.9210043123 GEMAX=        0.0000481331
 Energy and RMS force=     -339.9210043123        0.0001576510 after      6 LBFGS steps, step: 0.0013378073
 CPU time for CPMD call :    0 HOURS  1 MINUTES 14.45 SECONDS                    Energy=     -339.9210049423 GEMAX=        0.0000057930
 Energy and RMS force=     -339.9210049423        0.0001257727 after      7 LBFGS steps, step: 0.0009114461
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.00 SECONDS                    Energy=     -339.9210051934 GEMAX=        0.0000255517
 Energy and RMS force=     -339.9210051934        0.0001149180 after      8 LBFGS steps, step: 0.0007058215
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.09 SECONDS                    Energy=     -339.9210072159 GEMAX=        0.0000069449
 Energy and RMS force=     -339.9210072159        0.0000978071 after      9 LBFGS steps, step: 0.0018016551
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.66 SECONDS                    Energy=     -339.9210065371 GEMAX=        0.0000307577
 energy increased from     -339.9210072159 to  -339.9210065371 decreasing step to      0.00006754
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.82 SECONDS                    Energy=     -339.9210075557 GEMAX=        0.0000031935
 Energy and RMS force=     -339.9210075557        0.0001057350 after     10 LBFGS steps, step: 0.0000675448

 Beginning of optimization cycle   23.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  7 MINUTES 18.57 SECONDS                    Energy=     -339.9213823158 GEMAX=        0.0000143207
 CPU time for CPMD call :    0 HOURS 18 MINUTES 15.48 SECONDS                    Energy=     -339.9213864395 GEMAX=        0.0000157019
 Eigenvalue and RMS force=   -0.4710274375        0.4092927707E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4710274 RMS force=      0.0040929
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 13.71 SECONDS                    Energy=     -339.9210076018 GEMAX=        0.0000052249
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.619277E-04   -0.471027E+00  0.131474E-03 0.222965E-01    0.477278E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210076018        0.0001100106 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  5 MINUTES 52.70 SECONDS                    Energy=     -339.9210075235 GEMAX=        0.0000075673
 energy increased from     -339.9210076018 to  -339.9210075235 decreasing step to      0.00006744
 CPU time for CPMD call :    0 HOURS  6 MINUTES 11.37 SECONDS                    Energy=     -339.9210073057 GEMAX=        0.0000132743
 energy increased from     -339.9210076018 to  -339.9210073057 decreasing step to      0.00000674
 CPU time for CPMD call :    0 HOURS  6 MINUTES  8.71 SECONDS                    Energy=     -339.9210074064 GEMAX=        0.0000187461
 energy increased from     -339.9210076018 to  -339.9210074064 decreasing step to      0.00000067
 CPU time for CPMD call :    0 HOURS  6 MINUTES 17.30 SECONDS                    Energy=     -339.9210073597 GEMAX=        0.0000314699
 energy increased from     -339.9210076018 to  -339.9210073597 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  8 MINUTES 19.00 SECONDS                    Energy=     -339.9210077156 GEMAX=        0.0000021031
 Energy and RMS force=     -339.9210077156        0.0001249503 after      1 LBFGS steps, step: 0.0000000674
 CPU time for CPMD call :    0 HOURS  6 MINUTES 20.56 SECONDS                    Energy=     -339.9210077434 GEMAX=        0.0000036813
 Energy and RMS force=     -339.9210077434        0.0001197677 after      2 LBFGS steps, step: 0.0000685727
 CPU time for CPMD call :    0 HOURS  6 MINUTES 21.00 SECONDS                    Energy=     -339.9210076241 GEMAX=        0.0000196400
 energy increased from     -339.9210077434 to  -339.9210076241 decreasing step to      0.00003008
 CPU time for CPMD call :    0 HOURS  8 MINUTES 36.80 SECONDS                    Energy=     -339.9210077868 GEMAX=        0.0000019540
 Energy and RMS force=     -339.9210077868        0.0001206503 after      3 LBFGS steps, step: 0.0000300767
 CPU time for CPMD call :    0 HOURS  6 MINUTES 40.96 SECONDS                    Energy=     -339.9210078094 GEMAX=        0.0000156090
 Energy and RMS force=     -339.9210078094        0.0001402731 after      4 LBFGS steps, step: 0.0001771806
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES 27.61 SECONDS                    Energy=     -339.9210079449 GEMAX=        0.0000174008
 Energy and RMS force=     -339.9210079449        0.0001183242 after      5 LBFGS steps, step: 0.0003706499
 CPU time for CPMD call :    0 HOURS  6 MINUTES 31.65 SECONDS                    Energy=     -339.9210069839 GEMAX=        0.0000553238
 energy increased from     -339.9210079449 to  -339.9210069839 decreasing step to      0.00017095
 CPU time for CPMD call :    0 HOURS  8 MINUTES 12.27 SECONDS                    Energy=     -339.9210082841 GEMAX=        0.0000026741
 Energy and RMS force=     -339.9210082841        0.0001880096 after      6 LBFGS steps, step: 0.0001709520
 CPU time for CPMD call :    0 HOURS  8 MINUTES 19.06 SECONDS                    Energy=     -339.9210087362 GEMAX=        0.0000036169
 Energy and RMS force=     -339.9210087362        0.0001375195 after      7 LBFGS steps, step: 0.0014998677
 CPU time for CPMD call :    0 HOURS  8 MINUTES 15.50 SECONDS                    Energy=     -339.9210086598 GEMAX=        0.0000021929
 energy increased from     -339.9210087362 to  -339.9210086598 decreasing step to      0.00009126
 CPU time for CPMD call :    0 HOURS  8 MINUTES  0.38 SECONDS                    Energy=     -339.9210088770 GEMAX=        0.0000019236
 Energy and RMS force=     -339.9210088770        0.0001153991 after      8 LBFGS steps, step: 0.0000912608
 CPU time for CPMD call :    0 HOURS  6 MINUTES 22.71 SECONDS                    Energy=     -339.9210080131 GEMAX=        0.0000297063
 energy increased from     -339.9210088770 to  -339.9210080131 decreasing step to      0.00006196
 CPU time for CPMD call :    0 HOURS  8 MINUTES 43.87 SECONDS                    Energy=     -339.9210088988 GEMAX=        0.0000016738
 Energy and RMS force=     -339.9210088988        0.0001114701 after      9 LBFGS steps, step: 0.0000619602
 CPU time for CPMD call :    0 HOURS  6 MINUTES 37.46 SECONDS                    Energy=     -339.9210084585 GEMAX=        0.0000147098
 energy increased from     -339.9210088988 to  -339.9210084585 decreasing step to      0.00004380
 CPU time for CPMD call :    0 HOURS  6 MINUTES 15.67 SECONDS                    Energy=     -339.9210081924 GEMAX=        0.0000297374
 energy increased from     -339.9210088988 to  -339.9210081924 decreasing step to      0.00000438
 CPU time for CPMD call :    0 HOURS  6 MINUTES 31.06 SECONDS                    Energy=     -339.9210080679 GEMAX=        0.0000350314
 energy increased from     -339.9210088988 to  -339.9210080679 decreasing step to      0.00000044
 CPU time for CPMD call :    0 HOURS  8 MINUTES 27.68 SECONDS                    Energy=     -339.9210089292 GEMAX=        0.0000014298
 Energy and RMS force=     -339.9210089292        0.0001066085 after     10 LBFGS steps, step: 0.0000004380

 Beginning of optimization cycle   24.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 18 MINUTES 31.60 SECONDS                    Energy=     -339.9213860500 GEMAX=        0.0000171542
 CPU time for CPMD call :    0 HOURS 18 MINUTES 27.06 SECONDS                    Energy=     -339.9213854566 GEMAX=        0.0000160903
 Eigenvalue and RMS force=   -0.4710301250        0.4121672402E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4710301 RMS force=      0.0041217
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 25.27 SECONDS                    Energy=     -339.9210089401 GEMAX=        0.0000014567
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.338810E-04   -0.471030E+00  0.719295E-04 0.202696E-01    0.444322E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210089401        0.0001096803 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  6 MINUTES 26.33 SECONDS                    Energy=     -339.9210090297 GEMAX=        0.0000014876
 Energy and RMS force=     -339.9210090297        0.0001023505 after      1 LBFGS steps, step: 0.0000644376
 CPU time for CPMD call :    0 HOURS  6 MINUTES 42.17 SECONDS                    Energy=     -339.9210095459 GEMAX=        0.0000128339
 Energy and RMS force=     -339.9210095459        0.0000986363 after      2 LBFGS steps, step: 0.0010888585
 CPU time for CPMD call :    0 HOURS  6 MINUTES 39.10 SECONDS                    Energy=     -339.9210103616 GEMAX=        0.0000065669
 Energy and RMS force=     -339.9210103616        0.0000788780 after      3 LBFGS steps, step: 0.0004239235
 CPU time for CPMD call :    0 HOURS  6 MINUTES 14.49 SECONDS                    Energy=     -339.9210104527 GEMAX=        0.0000067396
 Energy and RMS force=     -339.9210104527        0.0001043853 after      4 LBFGS steps, step: 0.0002130393
 CPU time for CPMD call :    0 HOURS  6 MINUTES 14.84 SECONDS                    Energy=     -339.9210107297 GEMAX=        0.0000107782
 Energy and RMS force=     -339.9210107297        0.0000841585 after      5 LBFGS steps, step: 0.0002475664
 CPU time for CPMD call :    0 HOURS  8 MINUTES 51.71 SECONDS                    Energy=     -339.9210136462 GEMAX=        0.0000084086
 Energy and RMS force=     -339.9210136462        0.0001463388 after      6 LBFGS steps, step: 0.0032045382
 CPU time for CPMD call :    0 HOURS  8 MINUTES 12.24 SECONDS                    Energy=     -339.9210126628 GEMAX=        0.0000043898
 energy increased from     -339.9210136462 to  -339.9210126628 decreasing step to      0.00019108
 CPU time for CPMD call :    0 HOURS  8 MINUTES 24.22 SECONDS                    Energy=     -339.9210143633 GEMAX=        0.0000035190
 Energy and RMS force=     -339.9210143633        0.0001005308 after      7 LBFGS steps, step: 0.0001910784
 CPU time for CPMD call :    0 HOURS  6 MINUTES 29.18 SECONDS                    Energy=     -339.9210145850 GEMAX=        0.0000094893
 Energy and RMS force=     -339.9210145850        0.0000927151 after      8 LBFGS steps, step: 0.0003435874
 CPU time for CPMD call :    0 HOURS  6 MINUTES 16.10 SECONDS                    Energy=     -339.9210148414 GEMAX=        0.0000071468
 Energy and RMS force=     -339.9210148414        0.0000882370 after      9 LBFGS steps, step: 0.0002140804
 CPU time for CPMD call :    0 HOURS  6 MINUTES 26.32 SECONDS                    Energy=     -339.9210151833 GEMAX=        0.0000104855
 Energy and RMS force=     -339.9210151833        0.0000605629 after     10 LBFGS steps, step: 0.0003467168

 Beginning of optimization cycle   25.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 18 MINUTES 58.50 SECONDS                    Energy=     -339.9213924328 GEMAX=        0.0000157151
 CPU time for CPMD call :    0 HOURS 18 MINUTES 53.87 SECONDS                    Energy=     -339.9213920284 GEMAX=        0.0000165179
 Eigenvalue and RMS force=   -0.4713091250        0.4171266156E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4713091 RMS force=      0.0041713
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 32.66 SECONDS                    Energy=     -339.9210152719 GEMAX=        0.0000164099
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.230876E-04   -0.471309E+00 -0.489861E-04 0.184269E-01    0.374125E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210152719        0.0000758075 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  6 MINUTES 11.34 SECONDS                    Energy=     -339.9210155436 GEMAX=        0.0000253796
 Energy and RMS force=     -339.9210155436        0.0000671784 after      1 LBFGS steps, step: 0.0006237961
 CPU time for CPMD call :    0 HOURS 10 MINUTES 31.52 SECONDS                    Energy=     -339.9210191162 GEMAX=        0.0000091727
 Energy and RMS force=     -339.9210191162        0.0001734648 after      2 LBFGS steps, step: 0.0055459361
 CPU time for CPMD call :    0 HOURS  8 MINUTES 17.33 SECONDS                    Energy=     -339.9210212684 GEMAX=        0.0000066050
 Energy and RMS force=     -339.9210212684        0.0001674155 after      3 LBFGS steps, step: 0.0017716164
 CPU time for CPMD call :    0 HOURS  6 MINUTES 39.92 SECONDS                    Energy=     -339.9210215901 GEMAX=        0.0000118283
 Energy and RMS force=     -339.9210215901        0.0000823392 after      4 LBFGS steps, step: 0.0010302590
 CPU time for CPMD call :    0 HOURS  6 MINUTES 33.49 SECONDS                    Energy=     -339.9210196886 GEMAX=        0.0000200982
 energy increased from     -339.9210215901 to  -339.9210196886 decreasing step to      0.00013997
 CPU time for CPMD call :    0 HOURS  6 MINUTES 15.71 SECONDS                    Energy=     -339.9210192713 GEMAX=        0.0000330348
 energy increased from     -339.9210215901 to  -339.9210192713 decreasing step to      0.00001400
 CPU time for CPMD call :    0 HOURS  8 MINUTES  0.58 SECONDS                    Energy=     -339.9210226803 GEMAX=        0.0000052636
 Energy and RMS force=     -339.9210226803        0.0001061034 after      5 LBFGS steps, step: 0.0000139967
 CPU time for CPMD call :    0 HOURS  5 MINUTES 58.05 SECONDS                    Energy=     -339.9210211562 GEMAX=        0.0000100306
 energy increased from     -339.9210226803 to  -339.9210211562 decreasing step to      0.00012330
 CPU time for CPMD call :    0 HOURS  5 MINUTES 46.75 SECONDS                    Energy=     -339.9210207938 GEMAX=        0.0000150127
 energy increased from     -339.9210226803 to  -339.9210207938 decreasing step to      0.00001233
 CPU time for CPMD call :    0 HOURS  6 MINUTES 18.43 SECONDS                    Energy=     -339.9210217903 GEMAX=        0.0000202958
 energy increased from     -339.9210226803 to  -339.9210217903 decreasing step to      0.00000123
 CPU time for CPMD call :    0 HOURS  6 MINUTES  8.77 SECONDS                    Energy=     -339.9210219967 GEMAX=        0.0000354548
 energy increased from     -339.9210226803 to  -339.9210219967 decreasing step to      0.00000012
 CPU time for CPMD call :    0 HOURS  8 MINUTES  4.54 SECONDS                    Energy=     -339.9210230108 GEMAX=        0.0000040500
 Energy and RMS force=     -339.9210230108        0.0001191645 after      6 LBFGS steps, step: 0.0000001233
 CPU time for CPMD call :    0 HOURS  5 MINUTES 49.09 SECONDS                    Energy=     -339.9210231276 GEMAX=        0.0000042693
 Energy and RMS force=     -339.9210231276        0.0001183105 after      7 LBFGS steps, step: 0.0002210721
 CPU time for CPMD call :    0 HOURS  6 MINUTES 10.64 SECONDS                    Energy=     -339.9210231055 GEMAX=        0.0000161549
 energy increased from     -339.9210231276 to  -339.9210231055 decreasing step to      0.00003933
 CPU time for CPMD call :    0 HOURS  5 MINUTES 59.01 SECONDS                    Energy=     -339.9210225830 GEMAX=        0.0000298897
 energy increased from     -339.9210231276 to  -339.9210225830 decreasing step to      0.00000393
 CPU time for CPMD call :    0 HOURS  6 MINUTES 15.29 SECONDS                    Energy=     -339.9210224461 GEMAX=        0.0000349191
 energy increased from     -339.9210231276 to  -339.9210224461 decreasing step to      0.00000039
 CPU time for CPMD call :    0 HOURS  8 MINUTES 18.92 SECONDS                    Energy=     -339.9210232967 GEMAX=        0.0000035872
 Energy and RMS force=     -339.9210232967        0.0001280365 after      8 LBFGS steps, step: 0.0000003933
 CPU time for CPMD call :    0 HOURS  6 MINUTES  3.83 SECONDS                    Energy=     -339.9210233165 GEMAX=        0.0000035640
 Energy and RMS force=     -339.9210233165        0.0001231957 after      9 LBFGS steps, step: 0.0001225257
 CPU time for CPMD call :    0 HOURS  6 MINUTES  7.04 SECONDS                    Energy=     -339.9210233562 GEMAX=        0.0000168046
 Energy and RMS force=     -339.9210233562        0.0001351404 after     10 LBFGS steps, step: 0.0003533049

 Beginning of optimization cycle   26.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 18 MINUTES 22.11 SECONDS                    Energy=     -339.9213976908 GEMAX=        0.0000134138
 CPU time for CPMD call :    0 HOURS 19 MINUTES 16.28 SECONDS                    Energy=     -339.9214030505 GEMAX=        0.0000166727
 Eigenvalue and RMS force=   -0.4712680625        0.4241665093E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4712681 RMS force=      0.0042417
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 12.87 SECONDS                    Energy=     -339.9210232528 GEMAX=        0.0000199122
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.170889E-03   -0.471268E+00  0.362615E-03 0.167517E-01    0.450920E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210232528        0.0001819856 after      0 LBFGS steps
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES  7.91 SECONDS                    Energy=     -339.9210223612 GEMAX=        0.0000064844
 energy increased from     -339.9210232528 to  -339.9210223612 decreasing step to      0.00008071
 CPU time for CPMD call :    0 HOURS  5 MINUTES 59.38 SECONDS                    Energy=     -339.9210223227 GEMAX=        0.0000284579
 energy increased from     -339.9210232528 to  -339.9210223227 decreasing step to      0.00000807
 CPU time for CPMD call :    0 HOURS  5 MINUTES 53.34 SECONDS                    Energy=     -339.9210227328 GEMAX=        0.0000312328
 energy increased from     -339.9210232528 to  -339.9210227328 decreasing step to      0.00000081
 CPU time for CPMD call :    0 HOURS  7 MINUTES 59.78 SECONDS                    Energy=     -339.9210237156 GEMAX=        0.0000031623
 Energy and RMS force=     -339.9210237156        0.0001033683 after      1 LBFGS steps, step: 0.0000008071
 CPU time for CPMD call :    0 HOURS  6 MINUTES 11.27 SECONDS                    Energy=     -339.9210237899 GEMAX=        0.0000032717
 Energy and RMS force=     -339.9210237899        0.0001066861 after      2 LBFGS steps, step: 0.0001022584
 CPU time for CPMD call :    0 HOURS  6 MINUTES 16.04 SECONDS                    Energy=     -339.9210229853 GEMAX=        0.0000228087
 energy increased from     -339.9210237899 to  -339.9210229853 decreasing step to      0.00010817
 CPU time for CPMD call :    0 HOURS  8 MINUTES  2.46 SECONDS                    Energy=     -339.9210239042 GEMAX=        0.0000028961
 Energy and RMS force=     -339.9210239042        0.0001409922 after      3 LBFGS steps, step: 0.0001081736
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES 19.70 SECONDS                    Energy=     -339.9210237122 GEMAX=        0.0000088094
 energy increased from     -339.9210239042 to  -339.9210237122 decreasing step to      0.00003266
 CPU time for CPMD call :    0 HOURS  5 MINUTES 37.28 SECONDS                    Energy=     -339.9210236777 GEMAX=        0.0000162475
 energy increased from     -339.9210239042 to  -339.9210236777 decreasing step to      0.00000327
 CPU time for CPMD call :    0 HOURS  6 MINUTES 20.06 SECONDS                    Energy=     -339.9210236884 GEMAX=        0.0000193746
 energy increased from     -339.9210239042 to  -339.9210236884 decreasing step to      0.00000033
 CPU time for CPMD call :    0 HOURS  6 MINUTES 13.32 SECONDS                    Energy=     -339.9210235734 GEMAX=        0.0000244262
 energy increased from     -339.9210239042 to  -339.9210235734 decreasing step to      0.00000003
 CPU time for CPMD call :    0 HOURS  5 MINUTES 51.91 SECONDS                    Energy=     -339.9210233579 GEMAX=        0.0000303924
 energy increased from     -339.9210239042 to  -339.9210233579 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  8 MINUTES 18.18 SECONDS                    Energy=     -339.9210240125 GEMAX=        0.0000023727
 Energy and RMS force=     -339.9210240125        0.0001117066 after      4 LBFGS steps, step: 0.0000000033
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES  5.67 SECONDS                    Energy=     -339.9210241823 GEMAX=        0.0000025955
 Energy and RMS force=     -339.9210241823        0.0000943388 after      5 LBFGS steps, step: 0.0002015020
 CPU time for CPMD call :    0 HOURS  6 MINUTES  6.75 SECONDS                    Energy=     -339.9210234826 GEMAX=        0.0000361039
 energy increased from     -339.9210241823 to  -339.9210234826 decreasing step to      0.00012479
 CPU time for CPMD call :    0 HOURS  7 MINUTES 53.79 SECONDS                    Energy=     -339.9210243080 GEMAX=        0.0000024169
 Energy and RMS force=     -339.9210243080        0.0001525591 after      6 LBFGS steps, step: 0.0001247900
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES  2.96 SECONDS                    Energy=     -339.9210244851 GEMAX=        0.0000076820
 Energy and RMS force=     -339.9210244851        0.0001151723 after      7 LBFGS steps, step: 0.0002113696
 CPU time for CPMD call :    0 HOURS  6 MINUTES 16.08 SECONDS                    Energy=     -339.9210245456 GEMAX=        0.0000214672
 Energy and RMS force=     -339.9210245456        0.0001115903 after      8 LBFGS steps, step: 0.0005352671
 CPU time for CPMD call :    0 HOURS  8 MINUTES 18.01 SECONDS                    Energy=     -339.9210259601 GEMAX=        0.0000033767
 Energy and RMS force=     -339.9210259601        0.0001255092 after      9 LBFGS steps, step: 0.0019385221
 CPU time for CPMD call :    0 HOURS  7 MINUTES 41.76 SECONDS                    Energy=     -339.9210268546 GEMAX=        0.0000031143
 Energy and RMS force=     -339.9210268546        0.0000982964 after     10 LBFGS steps, step: 0.0012643636

 Beginning of optimization cycle   27.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 18 MINUTES 34.07 SECONDS                    Energy=     -339.9214071223 GEMAX=        0.0000164948
 CPU time for CPMD call :    0 HOURS 18 MINUTES 22.46 SECONDS                    Energy=     -339.9213999943 GEMAX=        0.0000173275
 Eigenvalue and RMS force=   -0.4708796250        0.4306103624E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4708796 RMS force=      0.0043061
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 12.34 SECONDS                    Energy=     -339.9210269472 GEMAX=        0.0000031021
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.405817E-04   -0.470880E+00 -0.861828E-04 0.152288E-01    0.462160E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210269472        0.0000887639 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  6 MINUTES 15.46 SECONDS                    Energy=     -339.9210266582 GEMAX=        0.0000368653
 energy increased from     -339.9210269472 to  -339.9210266582 decreasing step to      0.00010986
 CPU time for CPMD call :    0 HOURS  8 MINUTES 10.30 SECONDS                    Energy=     -339.9210271425 GEMAX=        0.0000028706
 Energy and RMS force=     -339.9210271425        0.0001443056 after      1 LBFGS steps, step: 0.0001098616
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES 14.83 SECONDS                    Energy=     -339.9210265850 GEMAX=        0.0000273270
 energy increased from     -339.9210271425 to  -339.9210265850 decreasing step to      0.00004836
 CPU time for CPMD call :    0 HOURS  8 MINUTES  3.82 SECONDS                    Energy=     -339.9210272071 GEMAX=        0.0000026399
 Energy and RMS force=     -339.9210272071        0.0001059236 after      2 LBFGS steps, step: 0.0000483621
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES  8.87 SECONDS                    Energy=     -339.9210272191 GEMAX=        0.0000025648
 Energy and RMS force=     -339.9210272191        0.0001059612 after      3 LBFGS steps, step: 0.0000553419
 CPU time for CPMD call :    0 HOURS  6 MINUTES  7.21 SECONDS                    Energy=     -339.9210272398 GEMAX=        0.0000025634
 Energy and RMS force=     -339.9210272398        0.0001008355 after      4 LBFGS steps, step: 0.0000233343
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  5 MINUTES 47.86 SECONDS                    Energy=     -339.9210273763 GEMAX=        0.0000029776
 Energy and RMS force=     -339.9210273763        0.0000888483 after      5 LBFGS steps, step: 0.0002526793
 CPU time for CPMD call :    0 HOURS  5 MINUTES 43.89 SECONDS                    Energy=     -339.9210277826 GEMAX=        0.0000061208
 Energy and RMS force=     -339.9210277826        0.0000535072 after      6 LBFGS steps, step: 0.0006619140
 CPU time for CPMD call :    0 HOURS  5 MINUTES 55.51 SECONDS                    Energy=     -339.9210280298 GEMAX=        0.0000077423
 Energy and RMS force=     -339.9210280298        0.0001017998 after      7 LBFGS steps, step: 0.0004590225
 CPU time for CPMD call :    0 HOURS  8 MINUTES  1.79 SECONDS                    Energy=     -339.9210149298 GEMAX=        0.0000153926
 energy increased from     -339.9210280298 to  -339.9210149298 decreasing step to      0.00066728
 CPU time for CPMD call :    0 HOURS  8 MINUTES  0.96 SECONDS                    Energy=     -339.9210274192 GEMAX=        0.0000140583
 energy increased from     -339.9210280298 to  -339.9210274192 decreasing step to      0.00006673
 CPU time for CPMD call :    0 HOURS  5 MINUTES 53.27 SECONDS                    Energy=     -339.9210274575 GEMAX=        0.0000171680
 energy increased from     -339.9210280298 to  -339.9210274575 decreasing step to      0.00000667
 CPU time for CPMD call :    0 HOURS  6 MINUTES  5.89 SECONDS                    Energy=     -339.9210278810 GEMAX=        0.0000291205
 energy increased from     -339.9210280298 to  -339.9210278810 decreasing step to      0.00000067
 CPU time for CPMD call :    0 HOURS  5 MINUTES 59.04 SECONDS                    Energy=     -339.9210278071 GEMAX=        0.0000484197
 energy increased from     -339.9210280298 to  -339.9210278071 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  8 MINUTES  3.84 SECONDS                    Energy=     -339.9210284219 GEMAX=        0.0000026428
 Energy and RMS force=     -339.9210284219        0.0001217934 after      8 LBFGS steps, step: 0.0000000667
 CPU time for CPMD call :    0 HOURS  6 MINUTES 55.37 SECONDS                    Energy=     -339.9210263313 GEMAX=        0.0000068882
 energy increased from     -339.9210284219 to  -339.9210263313 decreasing step to      0.00021762
 CPU time for CPMD call :    0 HOURS  5 MINUTES 32.88 SECONDS                    Energy=     -339.9210256145 GEMAX=        0.0000178513
 energy increased from     -339.9210284219 to  -339.9210256145 decreasing step to      0.00002176
 CPU time for CPMD call :    0 HOURS  8 MINUTES 15.68 SECONDS                    Energy=     -339.9210285103 GEMAX=        0.0000026494
 Energy and RMS force=     -339.9210285103        0.0001081720 after      9 LBFGS steps, step: 0.0000217619
 CPU time for CPMD call :    0 HOURS  6 MINUTES 38.39 SECONDS                    Energy=     -339.9210285535 GEMAX=        0.0000032113
 Energy and RMS force=     -339.9210285535        0.0001036634 after     10 LBFGS steps, step: 0.0001272746

 Beginning of optimization cycle   28.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 25 MINUTES 26.78 SECONDS                    Energy=     -339.9214098562 GEMAX=        0.0000095365
 CPU time for CPMD call :    0 HOURS 26 MINUTES 18.75 SECONDS                    Energy=     -339.9214068131 GEMAX=        0.0000081310
 Eigenvalue and RMS force=   -0.4747264375        0.4701104601E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4747264 RMS force=      0.0047011
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 42.76 SECONDS                    Energy=     -339.9210285683 GEMAX=        0.0000035849
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.164457E-04   -0.474726E+00 -0.346426E-04 0.138444E-01    0.537639E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210285683        0.0001041218 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  6 MINUTES 16.51 SECONDS                    Energy=     -339.9210286533 GEMAX=        0.0000062253
 Energy and RMS force=     -339.9210286533        0.0000979158 after      1 LBFGS steps, step: 0.0001025517
 CPU time for CPMD call :    0 HOURS  8 MINUTES 41.98 SECONDS                    Energy=     -339.9210298861 GEMAX=        0.0000061356
 Energy and RMS force=     -339.9210298861        0.0001385584 after      2 LBFGS steps, step: 0.0021828628
 CPU time for CPMD call :    0 HOURS  8 MINUTES 45.18 SECONDS                    Energy=     -339.9210307958 GEMAX=        0.0000043184
 Energy and RMS force=     -339.9210307958        0.0001125373 after      3 LBFGS steps, step: 0.0015186260
 CPU time for CPMD call :    0 HOURS  8 MINUTES 22.95 SECONDS                    Energy=     -339.9210317174 GEMAX=        0.0000029133
 Energy and RMS force=     -339.9210317174        0.0000536209 after      4 LBFGS steps, step: 0.0008372731
 CPU time for CPMD call :    0 HOURS  8 MINUTES 37.38 SECONDS                    Energy=     -339.9210332747 GEMAX=        0.0000039325
 Energy and RMS force=     -339.9210332747        0.0000461175 after      5 LBFGS steps, step: 0.0013411113
 CPU time for CPMD call :    0 HOURS  8 MINUTES 44.13 SECONDS                    Energy=     -339.9210349223 GEMAX=        0.0000042878
 Energy and RMS force=     -339.9210349223        0.0000385058 after      6 LBFGS steps, step: 0.0015920889
 CPU time for CPMD call :    0 HOURS  8 MINUTES 25.97 SECONDS                    Energy=     -339.9210345551 GEMAX=        0.0000034768
 energy increased from     -339.9210349223 to  -339.9210345551 decreasing step to      0.00007572
 CPU time for CPMD call :    0 HOURS  8 MINUTES 36.99 SECONDS                    Energy=     -339.9210353128 GEMAX=        0.0000035754
 Energy and RMS force=     -339.9210353128        0.0000531531 after      7 LBFGS steps, step: 0.0000757237
 CPU time for CPMD call :    0 HOURS  8 MINUTES 48.03 SECONDS                    Energy=     -339.9210355143 GEMAX=        0.0000034559
 Energy and RMS force=     -339.9210355143        0.0000746050 after      8 LBFGS steps, step: 0.0002763075
 CPU time for CPMD call :    0 HOURS  6 MINUTES 29.54 SECONDS                    Energy=     -339.9210355699 GEMAX=        0.0000141766
 Energy and RMS force=     -339.9210355699        0.0000852779 after      9 LBFGS steps, step: 0.0002876669
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES  4.46 SECONDS                    Energy=     -339.9210355062 GEMAX=        0.0000064983
 energy increased from     -339.9210355699 to  -339.9210355062 decreasing step to      0.00002832
 CPU time for CPMD call :    0 HOURS  8 MINUTES 41.58 SECONDS                    Energy=     -339.9210358036 GEMAX=        0.0000031563
 Energy and RMS force=     -339.9210358036        0.0000761155 after     10 LBFGS steps, step: 0.0000283165

 Beginning of optimization cycle   29.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 26 MINUTES 49.76 SECONDS                    Energy=     -339.9214148977 GEMAX=        0.0000086754
 CPU time for CPMD call :    0 HOURS 21 MINUTES 45.57 SECONDS                    Energy=     -339.9214166393 GEMAX=        0.0000082516
 Eigenvalue and RMS force=   -0.4749561250        0.4746385495E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4749561 RMS force=      0.0047464
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES  4.55 SECONDS                    Energy=     -339.9210358203 GEMAX=        0.0000030689
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.404674E-04   -0.474956E+00  0.852023E-04 0.125858E-01    0.509864E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210358203        0.0000860161 after      0 LBFGS steps
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES  7.07 SECONDS                    Energy=     -339.9210358774 GEMAX=        0.0000071857
 Energy and RMS force=     -339.9210358774        0.0000916292 after      1 LBFGS steps, step: 0.0002372952
 CPU time for CPMD call :    0 HOURS  6 MINUTES  3.58 SECONDS                    Energy=     -339.9210359274 GEMAX=        0.0000120300
 Energy and RMS force=     -339.9210359274        0.0001096576 after      2 LBFGS steps, step: 0.0006004768
 CPU time for CPMD call :    0 HOURS  8 MINUTES 14.93 SECONDS                    Energy=     -339.9210369093 GEMAX=        0.0000031641
 Energy and RMS force=     -339.9210369093        0.0000591812 after      3 LBFGS steps, step: 0.0005873163
 CPU time for CPMD call :    0 HOURS  8 MINUTES 20.26 SECONDS                    Energy=     -339.9210379059 GEMAX=        0.0000035257
 Energy and RMS force=     -339.9210379059        0.0000542929 after      4 LBFGS steps, step: 0.0009770919
 CPU time for CPMD call :    0 HOURS  8 MINUTES 14.04 SECONDS                    Energy=     -339.9210388722 GEMAX=        0.0000038557
 Energy and RMS force=     -339.9210388722        0.0000425532 after      5 LBFGS steps, step: 0.0009795566
 CPU time for CPMD call :    0 HOURS  8 MINUTES  9.62 SECONDS                    Energy=     -339.9210396606 GEMAX=        0.0000039575
 Energy and RMS force=     -339.9210396606        0.0000442412 after      6 LBFGS steps, step: 0.0006285200
 CPU time for CPMD call :    0 HOURS  8 MINUTES 11.24 SECONDS                    Energy=     -339.9210398787 GEMAX=        0.0000038487
 Energy and RMS force=     -339.9210398787        0.0001221337 after      7 LBFGS steps, step: 0.0007810633
 CPU time for CPMD call :    0 HOURS  7 MINUTES  0.25 SECONDS                    Energy=     -339.9210396963 GEMAX=        0.0000044964
 energy increased from     -339.9210398787 to  -339.9210396963 decreasing step to      0.00007266
 CPU time for CPMD call :    0 HOURS  6 MINUTES 55.47 SECONDS                    Energy=     -339.9210400157 GEMAX=        0.0000034624
 Energy and RMS force=     -339.9210400157        0.0001168168 after      8 LBFGS steps, step: 0.0000726606
 CPU time for CPMD call :    0 HOURS  7 MINUTES 46.32 SECONDS                    Energy=     -339.9210392015 GEMAX=        0.0000031256
 energy increased from     -339.9210400157 to  -339.9210392015 decreasing step to      0.00011388
 CPU time for CPMD call :    0 HOURS  8 MINUTES  0.32 SECONDS                    Energy=     -339.9210400643 GEMAX=        0.0000030638
 Energy and RMS force=     -339.9210400643        0.0001010395 after      9 LBFGS steps, step: 0.0001138758
 CPU time for CPMD call :    0 HOURS  8 MINUTES 57.85 SECONDS                    Energy=     -339.9210374276 GEMAX=        0.0000033221
 energy increased from     -339.9210400643 to  -339.9210374276 decreasing step to      0.00023042
 CPU time for CPMD call :    0 HOURS  9 MINUTES  8.17 SECONDS                    Energy=     -339.9210399716 GEMAX=        0.0000026778
 energy increased from     -339.9210400643 to  -339.9210399716 decreasing step to      0.00002304
 CPU time for CPMD call :    0 HOURS  6 MINUTES  1.74 SECONDS                    Energy=     -339.9210400969 GEMAX=        0.0000052857
 Energy and RMS force=     -339.9210400969        0.0000892781 after     10 LBFGS steps, step: 0.0000230424

 Beginning of optimization cycle   30.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 25 MINUTES 27.85 SECONDS                    Energy=     -339.9214195921 GEMAX=        0.0000092863
 CPU time for CPMD call :    0 HOURS 25 MINUTES 32.51 SECONDS                    Energy=     -339.9214204838 GEMAX=        0.0000081891
 Eigenvalue and RMS force=   -0.4749263125        0.4808053744E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4749263 RMS force=      0.0048081
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 23.70 SECONDS                    Energy=     -339.9210401428 GEMAX=        0.0000061999
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.270188E-04   -0.474926E+00  0.568906E-04 0.114417E-01    0.586384E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210401428        0.0001090070 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  6 MINUTES  7.93 SECONDS                    Energy=     -339.9210403821 GEMAX=        0.0000058180
 Energy and RMS force=     -339.9210403821        0.0000846640 after      1 LBFGS steps, step: 0.0002245596
 CPU time for CPMD call :    0 HOURS  7 MINUTES 10.28 SECONDS                    Energy=     -339.9210413938 GEMAX=        0.0000065804
 Energy and RMS force=     -339.9210413938        0.0000450331 after      2 LBFGS steps, step: 0.0009147822
 CPU time for CPMD call :    0 HOURS  6 MINUTES  8.09 SECONDS                    Energy=     -339.9210413572 GEMAX=        0.0000103178
 energy increased from     -339.9210413938 to  -339.9210413572 decreasing step to      0.00003017
 CPU time for CPMD call :    0 HOURS  7 MINUTES 57.48 SECONDS                    Energy=     -339.9210416070 GEMAX=        0.0000028938
 Energy and RMS force=     -339.9210416070        0.0000820618 after      3 LBFGS steps, step: 0.0000301726
 CPU time for CPMD call :    0 HOURS  2 MINUTES 57.79 SECONDS                    Energy=     -339.9210409490 GEMAX=        0.0000041161
 energy increased from     -339.9210416070 to  -339.9210409490 decreasing step to      0.00011304
 CPU time for CPMD call :    0 HOURS  6 MINUTES 47.78 SECONDS                    Energy=     -339.9210416150 GEMAX=        0.0000064735
 Energy and RMS force=     -339.9210416150        0.0001191105 after      4 LBFGS steps, step: 0.0001130389
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  6 MINUTES 13.90 SECONDS                    Energy=     -339.9210416198 GEMAX=        0.0000109810
 Energy and RMS force=     -339.9210416198        0.0000998075 after      5 LBFGS steps, step: 0.0001846957
 CPU time for CPMD call :    0 HOURS  8 MINUTES  5.45 SECONDS                    Energy=     -339.9210417202 GEMAX=        0.0000024987
 Energy and RMS force=     -339.9210417202        0.0000871960 after      6 LBFGS steps, step: 0.0001115387
 CPU time for CPMD call :    0 HOURS  6 MINUTES  1.06 SECONDS                    Energy=     -339.9210417981 GEMAX=        0.0000031633
 Energy and RMS force=     -339.9210417981        0.0000849015 after      7 LBFGS steps, step: 0.0001439535
 CPU time for CPMD call :    0 HOURS  7 MINUTES 51.41 SECONDS                    Energy=     -339.9210420201 GEMAX=        0.0000025278
 Energy and RMS force=     -339.9210420201        0.0000797905 after      8 LBFGS steps, step: 0.0003056996
 CPU time for CPMD call :    0 HOURS 10 MINUTES 49.61 SECONDS                    Energy=     -339.9210429970 GEMAX=        0.0000073215
 Energy and RMS force=     -339.9210429970        0.0001448208 after      9 LBFGS steps, step: 0.0109654139
 CPU time for CPMD call :    0 HOURS  8 MINUTES 11.18 SECONDS                    Energy=     -339.9210082478 GEMAX=        0.0000085003
 energy increased from     -339.9210429970 to  -339.9210082478 decreasing step to      0.00220523
 CPU time for CPMD call :    0 HOURS  6 MINUTES 44.09 SECONDS                    Energy=     -339.9210459634 GEMAX=        0.0000052705
 Energy and RMS force=     -339.9210459634        0.0001530375 after     10 LBFGS steps, step: 0.0022052254

 Beginning of optimization cycle   31.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 26 MINUTES 30.81 SECONDS                    Energy=     -339.9214231862 GEMAX=        0.0000083327
 CPU time for CPMD call :    0 HOURS 23 MINUTES 42.75 SECONDS                    Energy=     -339.9214289120 GEMAX=        0.0000092209
 Eigenvalue and RMS force=   -0.4751071250        0.4868740052E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4751071 RMS force=      0.0048687
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 58.63 SECONDS                    Energy=     -339.9210462366 GEMAX=        0.0000092798
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.936513E-04   -0.475107E+00  0.197116E-03 0.104015E-01    0.479893E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210462366        0.0001596296 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS 24 MINUTES  3.34 SECONDS                    Energy=     -339.9199050568 GEMAX=        0.0000084678
 energy increased from     -339.9210462366 to  -339.9199050568 decreasing step to      0.00961224
 CPU time for CPMD call :    0 HOURS 20 MINUTES 25.97 SECONDS                    Energy=     -339.9210404646 GEMAX=        0.0000066398
 energy increased from     -339.9210462366 to  -339.9210404646 decreasing step to      0.00096122
 CPU time for CPMD call :    0 HOURS 11 MINUTES 26.13 SECONDS                    Energy=     -339.9210461728 GEMAX=        0.0000071356
 energy increased from     -339.9210462366 to  -339.9210461728 decreasing step to      0.00009612
 CPU time for CPMD call :    0 HOURS  8 MINUTES 45.59 SECONDS                    Energy=     -339.9210460058 GEMAX=        0.0000061902
 energy increased from     -339.9210462366 to  -339.9210460058 decreasing step to      0.00000961
 CPU time for CPMD call :    0 HOURS  6 MINUTES 16.88 SECONDS                    Energy=     -339.9210461549 GEMAX=        0.0000065473
 energy increased from     -339.9210462366 to  -339.9210461549 decreasing step to      0.00000096
 CPU time for CPMD call :    0 HOURS  6 MINUTES 40.78 SECONDS                    Energy=     -339.9210463401 GEMAX=        0.0000064451
 Energy and RMS force=     -339.9210463401        0.0001794649 after      1 LBFGS steps, step: 0.0000009612
 CPU time for CPMD call :    0 HOURS  8 MINUTES  8.05 SECONDS                    Energy=     -339.9210468316 GEMAX=        0.0000056185
 Energy and RMS force=     -339.9210468316        0.0001569106 after      2 LBFGS steps, step: 0.0003408398
 CPU time for CPMD call :    0 HOURS  7 MINUTES 19.25 SECONDS                    Energy=     -339.9210479226 GEMAX=        0.0000048997
 Energy and RMS force=     -339.9210479226        0.0001076159 after      3 LBFGS steps, step: 0.0006618534
 CPU time for CPMD call :    0 HOURS  8 MINUTES 46.15 SECONDS                    Energy=     -339.9210486917 GEMAX=        0.0000045665
 Energy and RMS force=     -339.9210486917        0.0001168922 after      4 LBFGS steps, step: 0.0004715481
 CPU time for CPMD call :    0 HOURS 10 MINUTES 34.61 SECONDS                    Energy=     -339.9210341582 GEMAX=        0.0000052836
 energy increased from     -339.9210486917 to  -339.9210341582 decreasing step to      0.00093694
 CPU time for CPMD call :    0 HOURS 10 MINUTES 25.15 SECONDS                    Energy=     -339.9210495699 GEMAX=        0.0000055615
 Energy and RMS force=     -339.9210495699        0.0001490024 after      5 LBFGS steps, step: 0.0009369385
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  9 MINUTES 25.50 SECONDS                    Energy=     -339.9210486462 GEMAX=        0.0000040917
 energy increased from     -339.9210495699 to  -339.9210486462 decreasing step to      0.00021711
 CPU time for CPMD call :    0 HOURS  8 MINUTES 24.03 SECONDS                    Energy=     -339.9210498035 GEMAX=        0.0000059810
 Energy and RMS force=     -339.9210498035        0.0001379823 after      6 LBFGS steps, step: 0.0002171102
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  9 MINUTES 33.54 SECONDS                    Energy=     -339.9210501988 GEMAX=        0.0000029354
 Energy and RMS force=     -339.9210501988        0.0001651375 after      7 LBFGS steps, step: 0.0012612489
 CPU time for CPMD call :    0 HOURS  8 MINUTES 48.18 SECONDS                    Energy=     -339.9210506831 GEMAX=        0.0000015535
 Energy and RMS force=     -339.9210506831        0.0001211904 after      8 LBFGS steps, step: 0.0005865803
 CPU time for CPMD call :    0 HOURS  6 MINUTES  5.49 SECONDS                    Energy=     -339.9210506599 GEMAX=        0.0000077675
 energy increased from     -339.9210506831 to  -339.9210506599 decreasing step to      0.00005795
 CPU time for CPMD call :    0 HOURS  8 MINUTES 23.54 SECONDS                    Energy=     -339.9210507555 GEMAX=        0.0000015134
 Energy and RMS force=     -339.9210507555        0.0001374553 after      9 LBFGS steps, step: 0.0000579539
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  8 MINUTES 19.13 SECONDS                    Energy=     -339.9210508752 GEMAX=        0.0000012027
 Energy and RMS force=     -339.9210508752        0.0001356511 after     10 LBFGS steps, step: 0.0004893224

 Beginning of optimization cycle   32.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 26 MINUTES 46.19 SECONDS                    Energy=     -339.9214306441 GEMAX=        0.0000075768
 CPU time for CPMD call :    0 HOURS 27 MINUTES 50.71 SECONDS                    Energy=     -339.9214297264 GEMAX=        0.0000069424
 Eigenvalue and RMS force=   -0.4741375625        0.4938134712E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4741376 RMS force=      0.0049381
 Diagonal inverse Hessian elements are now         0.0749634181
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 18.05 SECONDS                    Energy=     -339.9210508940 GEMAX=        0.0000012957
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.488373E-05   -0.474138E+00  0.103002E-04 0.100000E-01    0.664812E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210508940        0.0001374073 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  8 MINUTES 37.90 SECONDS                    Energy=     -339.9210526937 GEMAX=        0.0000020604
 Energy and RMS force=     -339.9210526937        0.0000596077 after      1 LBFGS steps, step: 0.0013550526
 CPU time for CPMD call :    0 HOURS  8 MINUTES 22.85 SECONDS                    Energy=     -339.9210534430 GEMAX=        0.0000011914
 Energy and RMS force=     -339.9210534430        0.0000800162 after      2 LBFGS steps, step: 0.0006110438
 CPU time for CPMD call :    0 HOURS 12 MINUTES 34.08 SECONDS                    Energy=     -339.9210507296 GEMAX=        0.0000066526
 energy increased from     -339.9210534430 to  -339.9210507296 decreasing step to      0.00118473
 CPU time for CPMD call :    0 HOURS 12 MINUTES 45.43 SECONDS                    Energy=     -339.9210544545 GEMAX=        0.0000061589
 Energy and RMS force=     -339.9210544545        0.0001238189 after      3 LBFGS steps, step: 0.0011847280
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS 10 MINUTES  3.08 SECONDS                    Energy=     -339.9210556125 GEMAX=        0.0000049795
 Energy and RMS force=     -339.9210556125        0.0001635438 after      4 LBFGS steps, step: 0.0020111335
 CPU time for CPMD call :    0 HOURS  9 MINUTES 17.17 SECONDS                    Energy=     -339.9210563701 GEMAX=        0.0000047005
 Energy and RMS force=     -339.9210563701        0.0001249735 after      5 LBFGS steps, step: 0.0008525845
 CPU time for CPMD call :    0 HOURS  8 MINUTES 28.61 SECONDS                    Energy=     -339.9210571868 GEMAX=        0.0000043953
 Energy and RMS force=     -339.9210571868        0.0001196559 after      6 LBFGS steps, step: 0.0009324841
 CPU time for CPMD call :    0 HOURS  9 MINUTES 32.29 SECONDS                    Energy=     -339.9210593184 GEMAX=        0.0000036369
 Energy and RMS force=     -339.9210593184        0.0000720055 after      7 LBFGS steps, step: 0.0017234861
 CPU time for CPMD call :    0 HOURS  9 MINUTES 19.57 SECONDS                    Energy=     -339.9210616240 GEMAX=        0.0000027729
 Energy and RMS force=     -339.9210616240        0.0000559053 after      8 LBFGS steps, step: 0.0021541135
 CPU time for CPMD call :    0 HOURS  9 MINUTES 39.63 SECONDS                    Energy=     -339.9210639555 GEMAX=        0.0000038584
 Energy and RMS force=     -339.9210639555        0.0000698223 after      9 LBFGS steps, step: 0.0028043816
 CPU time for CPMD call :    0 HOURS  9 MINUTES 46.98 SECONDS                    Energy=     -339.9210652552 GEMAX=        0.0000035101
 Energy and RMS force=     -339.9210652552        0.0000666313 after     10 LBFGS steps, step: 0.0012554252

 Beginning of optimization cycle   33.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 29 MINUTES 34.57 SECONDS                    Energy=     -339.9214419467 GEMAX=        0.0000068579
 CPU time for CPMD call :    0 HOURS 28 MINUTES 48.90 SECONDS                    Energy=     -339.9214484723 GEMAX=        0.0000066828
 Eigenvalue and RMS force=   -0.4749428750        0.5062806724E-02 after      0 steps
 CPU time for CPMD call :    0 HOURS  9 MINUTES 24.35 SECONDS                    Energy=     -339.9214405750 GEMAX=        0.0000062068
 CPU time for CPMD call :    0 HOURS  9 MINUTES 39.62 SECONDS                    Energy=     -339.9214495195 GEMAX=        0.0000057764
 eigenvalue increased from       -0.4749428750 to -.4747400625     decreasing step to      0.01000000
 CPU time for CPMD call :    0 HOURS  9 MINUTES 50.40 SECONDS                    Energy=     -339.9214424084 GEMAX=        0.0000057466
 CPU time for CPMD call :    0 HOURS  9 MINUTES 58.15 SECONDS                    Energy=     -339.9214491487 GEMAX=        0.0000058874
 Eigenvalue and RMS force=   -0.4756541875        0.6067750567E-02 after      1 steps, step: 0.0100000000
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  9 MINUTES 17.35 SECONDS                    Energy=     -339.9214426684 GEMAX=        0.0000037811
 CPU time for CPMD call :    0 HOURS  9 MINUTES 54.22 SECONDS                    Energy=     -339.9214508708 GEMAX=        0.0000037958
 Eigenvalue and RMS force=   -0.4768930000        0.2908681465E-02 after      2 steps, step: 0.0444388601
 Smallest eigenvalue converged in    2 steps. Eigenvalue=     -0.4768930 RMS force=      0.0029087
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      0.9987621
 CPU time for CPMD call :    0 HOURS  6 MINUTES 31.38 SECONDS                    Energy=     -339.9210652902 GEMAX=        0.0000034237
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.106340E-03   -0.476893E+00  0.222985E-03 0.100000E-01    0.478420E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210652902        0.0000810900 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS 13 MINUTES 21.19 SECONDS                    Energy=     -339.9210663525 GEMAX=        0.0000073147
 Energy and RMS force=     -339.9210663525        0.0003045335 after      1 LBFGS steps, step: 0.0106297095
 CPU time for CPMD call :    0 HOURS  9 MINUTES 50.79 SECONDS                    Energy=     -339.9210703138 GEMAX=        0.0000055405
 Energy and RMS force=     -339.9210703138        0.0001355641 after      2 LBFGS steps, step: 0.0039996949
 CPU time for CPMD call :    0 HOURS  9 MINUTES 56.98 SECONDS                    Energy=     -339.9210734334 GEMAX=        0.0000058329
 Energy and RMS force=     -339.9210734334        0.0001131710 after      3 LBFGS steps, step: 0.0036896797

 Beginning of optimization cycle   34.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 28 MINUTES 42.18 SECONDS                    Energy=     -339.9214557614 GEMAX=        0.0000066027
 CPU time for CPMD call :    0 HOURS 27 MINUTES  0.11 SECONDS                    Energy=     -339.9214552392 GEMAX=        0.0000072039
 Eigenvalue and RMS force=   -0.4775836250        0.2379551924E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4775836 RMS force=      0.0023796
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 45.68 SECONDS                    Energy=     -339.9210735482 GEMAX=        0.0000087984
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.581085E-04   -0.477584E+00  0.121672E-03 0.100000E-01    0.533336E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210735482        0.0001158810 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS 10 MINUTES 50.83 SECONDS                    Energy=     -339.9210707281 GEMAX=        0.0000082022
 energy increased from     -339.9210735482 to  -339.9210707281 decreasing step to      0.00069291
 CPU time for CPMD call :    0 HOURS  9 MINUTES 40.03 SECONDS                    Energy=     -339.9210748072 GEMAX=        0.0000070801
 Energy and RMS force=     -339.9210748072        0.0001424715 after      1 LBFGS steps, step: 0.0006929051
 CPU time for CPMD call :    0 HOURS 12 MINUTES 36.76 SECONDS                    Energy=     -339.9210311707 GEMAX=        0.0000056050
 energy increased from     -339.9210748072 to  -339.9210311707 decreasing step to      0.00105356
 CPU time for CPMD call :    0 HOURS 10 MINUTES 11.71 SECONDS                    Energy=     -339.9210740042 GEMAX=        0.0000056275
 energy increased from     -339.9210748072 to  -339.9210740042 decreasing step to      0.00010536
 CPU time for CPMD call :    0 HOURS  7 MINUTES 43.82 SECONDS                    Energy=     -339.9210743218 GEMAX=        0.0000040136
 energy increased from     -339.9210748072 to  -339.9210743218 decreasing step to      0.00001054
 CPU time for CPMD call :    0 HOURS  5 MINUTES 54.92 SECONDS                    Energy=     -339.9210745571 GEMAX=        0.0000041992
 energy increased from     -339.9210748072 to  -339.9210745571 decreasing step to      0.00000105
 CPU time for CPMD call :    0 HOURS  5 MINUTES 56.89 SECONDS                    Energy=     -339.9210748139 GEMAX=        0.0000049756
 Energy and RMS force=     -339.9210748139        0.0001558732 after      2 LBFGS steps, step: 0.0000010536
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  8 MINUTES 57.19 SECONDS                    Energy=     -339.9210767692 GEMAX=        0.0000046329
 Energy and RMS force=     -339.9210767692        0.0000961812 after      3 LBFGS steps, step: 0.0015204745
 CPU time for CPMD call :    0 HOURS  7 MINUTES 32.50 SECONDS                    Energy=     -339.9210778876 GEMAX=        0.0000040530
 Energy and RMS force=     -339.9210778876        0.0000480043 after      4 LBFGS steps, step: 0.0010011229
 CPU time for CPMD call :    0 HOURS  7 MINUTES 43.28 SECONDS                    Energy=     -339.9210782743 GEMAX=        0.0000037190
 Energy and RMS force=     -339.9210782743        0.0000525401 after      5 LBFGS steps, step: 0.0003593058
 CPU time for CPMD call :    0 HOURS  9 MINUTES 40.28 SECONDS                    Energy=     -339.9210794288 GEMAX=        0.0000058221
 Energy and RMS force=     -339.9210794288        0.0002117581 after      6 LBFGS steps, step: 0.0058296892
 CPU time for CPMD call :    0 HOURS  8 MINUTES 44.82 SECONDS                    Energy=     -339.9210808667 GEMAX=        0.0000039989
 Energy and RMS force=     -339.9210808667        0.0001136108 after      7 LBFGS steps, step: 0.0029880126
 CPU time for CPMD call :    0 HOURS  9 MINUTES 11.01 SECONDS                    Energy=     -339.9210828426 GEMAX=        0.0000056536
 Energy and RMS force=     -339.9210828426        0.0000811201 after      8 LBFGS steps, step: 0.0036955678
 CPU time for CPMD call :    0 HOURS  8 MINUTES  8.97 SECONDS                    Energy=     -339.9210827920 GEMAX=        0.0000046742
 energy increased from     -339.9210828426 to  -339.9210827920 decreasing step to      0.00013703
 CPU time for CPMD call :    0 HOURS  7 MINUTES 38.76 SECONDS                    Energy=     -339.9210833313 GEMAX=        0.0000048650
 Energy and RMS force=     -339.9210833313        0.0000932757 after      9 LBFGS steps, step: 0.0001370321
 CPU time for CPMD call :    0 HOURS 13 MINUTES 10.70 SECONDS                    Energy=     -339.9210200086 GEMAX=        0.0000056758
 energy increased from     -339.9210833313 to  -339.9210200086 decreasing step to      0.00144606
 CPU time for CPMD call :    0 HOURS 11 MINUTES 57.71 SECONDS                    Energy=     -339.9210821014 GEMAX=        0.0000048495
 energy increased from     -339.9210833313 to  -339.9210821014 decreasing step to      0.00014461
 CPU time for CPMD call :    0 HOURS  7 MINUTES 56.27 SECONDS                    Energy=     -339.9210827442 GEMAX=        0.0000051333
 energy increased from     -339.9210833313 to  -339.9210827442 decreasing step to      0.00001446
 CPU time for CPMD call :    0 HOURS  5 MINUTES 56.78 SECONDS                    Energy=     -339.9210829971 GEMAX=        0.0000050274
 energy increased from     -339.9210833313 to  -339.9210829971 decreasing step to      0.00000145
 CPU time for CPMD call :    0 HOURS  5 MINUTES 35.21 SECONDS                    Energy=     -339.9210832389 GEMAX=        0.0000042275
 energy increased from     -339.9210833313 to  -339.9210832389 decreasing step to      0.00000014
 CPU time for CPMD call :    0 HOURS  6 MINUTES  1.05 SECONDS                    Energy=     -339.9210834046 GEMAX=        0.0000068864
 Energy and RMS force=     -339.9210834046        0.0000827525 after     10 LBFGS steps, step: 0.0000001446

 Beginning of optimization cycle   35.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS 28 MINUTES  3.40 SECONDS                    Energy=     -339.9214666261 GEMAX=        0.0000068046
 CPU time for CPMD call :    0 HOURS 27 MINUTES 25.54 SECONDS                    Energy=     -339.9214631067 GEMAX=        0.0000068888
 Eigenvalue and RMS force=   -0.4768272500        0.2471980825E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4768273 RMS force=      0.0024720
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 48.06 SECONDS                    Energy=     -339.9210835200 GEMAX=        0.0000110723
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.137455E-04   -0.476827E+00 -0.288269E-04 0.100000E-01    0.597428E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210835200        0.0000966176 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  8 MINUTES 46.42 SECONDS                    Energy=     -339.9210838424 GEMAX=        0.0000037384
 Energy and RMS force=     -339.9210838424        0.0000725650 after      1 LBFGS steps, step: 0.0002966569
 CPU time for CPMD call :    0 HOURS  5 MINUTES 39.97 SECONDS                    Energy=     -339.9210839282 GEMAX=        0.0000115413
 Energy and RMS force=     -339.9210839282        0.0000861597 after      2 LBFGS steps, step: 0.0002029185
 CPU time for CPMD call :    0 HOURS 28 MINUTES 16.83 SECONDS                    Energy=     -339.9182469490 GEMAX=        0.0000073056
 energy increased from     -339.9210839282 to  -339.9182469490 decreasing step to      0.00967187
 CPU time for CPMD call :    0 HOURS 24 MINUTES 10.18 SECONDS                    Energy=     -339.9210594124 GEMAX=        0.0000068030
 energy increased from     -339.9210839282 to  -339.9210594124 decreasing step to      0.00096719
 CPU time for CPMD call :    0 HOURS 10 MINUTES 48.89 SECONDS                    Energy=     -339.9210822322 GEMAX=        0.0000071734
 energy increased from     -339.9210839282 to  -339.9210822322 decreasing step to      0.00009672
 CPU time for CPMD call :    0 HOURS  7 MINUTES 37.88 SECONDS                    Energy=     -339.9210821846 GEMAX=        0.0000068865
 energy increased from     -339.9210839282 to  -339.9210821846 decreasing step to      0.00000967
 CPU time for CPMD call :    0 HOURS  6 MINUTES  3.59 SECONDS                    Energy=     -339.9210823730 GEMAX=        0.0000066385
 energy increased from     -339.9210839282 to  -339.9210823730 decreasing step to      0.00000097
 CPU time for CPMD call :    0 HOURS  5 MINUTES 51.36 SECONDS                    Energy=     -339.9210826074 GEMAX=        0.0000081344
 energy increased from     -339.9210839282 to  -339.9210826074 decreasing step to      0.00000010
 CPU time for CPMD call :    0 HOURS  8 MINUTES  0.53 SECONDS                    Energy=     -339.9210830238 GEMAX=        0.0000056076
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  6 MINUTES  0.08 SECONDS                    Energy=     -339.9210832001 GEMAX=        0.0000053327
 energy increased from     -339.9210839282 to  -339.9210832001 decreasing step to      0.00000498
 CPU time for CPMD call :    0 HOURS  6 MINUTES  4.17 SECONDS                    Energy=     -339.9210832718 GEMAX=        0.0000071300
 energy increased from     -339.9210839282 to  -339.9210832718 decreasing step to      0.00000050
 CPU time for CPMD call :    0 HOURS  6 MINUTES  0.94 SECONDS                    Energy=     -339.9210833684 GEMAX=        0.0000121023
 energy increased from     -339.9210839282 to  -339.9210833684 decreasing step to      0.00000005
 CPU time for CPMD call :    0 HOURS  7 MINUTES 49.16 SECONDS                    Energy=     -339.9210835579 GEMAX=        0.0000044938
 energy increased from     -339.9210839282 to  -339.9210835579 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 55.21 SECONDS                    Energy=     -339.9210836374 GEMAX=        0.0000043469
 energy increased from     -339.9210839282 to  -339.9210836374 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES  5.47 SECONDS                    Energy=     -339.9210837095 GEMAX=        0.0000041606
 energy increased from     -339.9210839282 to  -339.9210837095 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES  6.53 SECONDS                    Energy=     -339.9210837750 GEMAX=        0.0000046625
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  6 MINUTES  0.60 SECONDS                    Energy=     -339.9210838339 GEMAX=        0.0000079734
 energy increased from     -339.9210839282 to  -339.9210838339 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  6 MINUTES  5.05 SECONDS                    Energy=     -339.9210838857 GEMAX=        0.0000136419
 energy increased from     -339.9210839282 to  -339.9210838857 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  7 MINUTES 39.27 SECONDS                    Energy=     -339.9210839780 GEMAX=        0.0000034361
 Energy and RMS force=     -339.9210839780        0.0000988526 after      3 LBFGS steps, step: 0.0000000017
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  5 MINUTES 47.73 SECONDS                    Energy=     -339.9210840225 GEMAX=        0.0000033282
 Energy and RMS force=     -339.9210840225        0.0000980820 after      4 LBFGS steps, step: 0.0000002728
 CPU time for CPMD call :    0 HOURS  5 MINUTES 43.85 SECONDS                    Energy=     -339.9210841127 GEMAX=        0.0000032215
 Energy and RMS force=     -339.9210841127        0.0000931843 after      5 LBFGS steps, step: 0.0001008268
 CPU time for CPMD call :    0 HOURS  7 MINUTES 59.19 SECONDS                    Energy=     -339.9210844892 GEMAX=        0.0000028605
 Energy and RMS force=     -339.9210844892        0.0000918283 after      6 LBFGS steps, step: 0.0004409887
 CPU time for CPMD call :    0 HOURS 10 MINUTES  7.18 SECONDS                    Energy=     -339.9210814829 GEMAX=        0.0000043346
 energy increased from     -339.9210844892 to  -339.9210814829 decreasing step to      0.00065007
 CPU time for CPMD call :    0 HOURS 10 MINUTES  1.81 SECONDS                    Energy=     -339.9210847625 GEMAX=        0.0000049865
 Energy and RMS force=     -339.9210847625        0.0001158736 after      7 LBFGS steps, step: 0.0006500717
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  8 MINUTES 18.37 SECONDS                    Energy=     -339.9210840166 GEMAX=        0.0000034752
 energy increased from     -339.9210847625 to  -339.9210840166 decreasing step to      0.00014558
 CPU time for CPMD call :    0 HOURS  6 MINUTES  2.52 SECONDS                    Energy=     -339.9210848361 GEMAX=        0.0000029370
 Energy and RMS force=     -339.9210848361        0.0001184999 after      8 LBFGS steps, step: 0.0001455818
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES 53.15 SECONDS                    Energy=     -339.9210851363 GEMAX=        0.0000017568
 Energy and RMS force=     -339.9210851363        0.0000897442 after      9 LBFGS steps, step: 0.0003803052
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.34 SECONDS                    Energy=     -339.9210850367 GEMAX=        0.0000062881
 energy increased from     -339.9210851363 to  -339.9210850367 decreasing step to      0.00004899
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.12 SECONDS                    Energy=     -339.9210851793 GEMAX=        0.0000014973
 Energy and RMS force=     -339.9210851793        0.0001036853 after     10 LBFGS steps, step: 0.0000489942

 Beginning of optimization cycle   36.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES 55.97 SECONDS                    Energy=     -339.9214668565 GEMAX=        0.0000070353
 CPU time for CPMD call :    0 HOURS  5 MINUTES  6.12 SECONDS                    Energy=     -339.9214645830 GEMAX=        0.0000070415
 Eigenvalue and RMS force=   -0.4756755625        0.2627959717E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4756756 RMS force=      0.0026280
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.44 SECONDS                    Energy=     -339.9210851892 GEMAX=        0.0000023263
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.265514E-04   -0.475676E+00 -0.558183E-04 0.100000E-01    0.494305E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210851892        0.0000993797 after      0 LBFGS steps
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.56 SECONDS                    Energy=     -339.9210851998 GEMAX=        0.0000075913
 Energy and RMS force=     -339.9210851998        0.0001065914 after      1 LBFGS steps, step: 0.0002087711
 CPU time for CPMD call :    0 HOURS  1 MINUTES 15.36 SECONDS                    Energy=     -339.9210838503 GEMAX=        0.0000030117
 energy increased from     -339.9210851998 to  -339.9210838503 decreasing step to      0.00023584
 CPU time for CPMD call :    0 HOURS  1 MINUTES 14.54 SECONDS                    Energy=     -339.9210853100 GEMAX=        0.0000019195
 Energy and RMS force=     -339.9210853100        0.0001037145 after      2 LBFGS steps, step: 0.0002358352
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.27 SECONDS                    Energy=     -339.9210849979 GEMAX=        0.0000060901
 energy increased from     -339.9210853100 to  -339.9210849979 decreasing step to      0.00004282
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.33 SECONDS                    Energy=     -339.9210853482 GEMAX=        0.0000011192
 Energy and RMS force=     -339.9210853482        0.0000864983 after      3 LBFGS steps, step: 0.0000428156
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.70 SECONDS                    Energy=     -339.9210855304 GEMAX=        0.0000021561
 Energy and RMS force=     -339.9210855304        0.0000689667 after      4 LBFGS steps, step: 0.0002022298
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.95 SECONDS                    Energy=     -339.9210859850 GEMAX=        0.0000022417
 Energy and RMS force=     -339.9210859850        0.0000658899 after      5 LBFGS steps, step: 0.0006216361
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.59 SECONDS                    Energy=     -339.9210866824 GEMAX=        0.0000038332
 Energy and RMS force=     -339.9210866824        0.0000825984 after      6 LBFGS steps, step: 0.0013908923
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.10 SECONDS                    Energy=     -339.9210867976 GEMAX=        0.0000013118
 Energy and RMS force=     -339.9210867976        0.0000811756 after      7 LBFGS steps, step: 0.0006510457
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.63 SECONDS                    Energy=     -339.9210874885 GEMAX=        0.0000024812
 Energy and RMS force=     -339.9210874885        0.0000519179 after      8 LBFGS steps, step: 0.0008893488
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.13 SECONDS                    Energy=     -339.9210873808 GEMAX=        0.0000119431
 energy increased from     -339.9210874885 to  -339.9210873808 decreasing step to      0.00003882
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.02 SECONDS                    Energy=     -339.9210876366 GEMAX=        0.0000011592
 Energy and RMS force=     -339.9210876366        0.0000650962 after      9 LBFGS steps, step: 0.0000388231
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.30 SECONDS                    Energy=     -339.9210876565 GEMAX=        0.0000016382
 Energy and RMS force=     -339.9210876565        0.0001146732 after     10 LBFGS steps, step: 0.0008369505

 Beginning of optimization cycle   37.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES 52.70 SECONDS                    Energy=     -339.9214678042 GEMAX=        0.0000072080
 CPU time for CPMD call :    0 HOURS  5 MINUTES 10.20 SECONDS                    Energy=     -339.9214680530 GEMAX=        0.0000068977
 Eigenvalue and RMS force=   -0.4753401250        0.2650617956E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4753401 RMS force=      0.0026506
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.53 SECONDS                    Energy=     -339.9210876940 GEMAX=        0.0000017612
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.136703E-04   -0.475340E+00  0.287590E-04 0.100000E-01    0.408184E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210876940        0.0000949041 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.08 SECONDS                    Energy=     -339.9210877459 GEMAX=        0.0000095824
 Energy and RMS force=     -339.9210877459        0.0000753858 after      1 LBFGS steps, step: 0.0003197060
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.38 SECONDS                    Energy=     -339.9210878411 GEMAX=        0.0000026334
 Energy and RMS force=     -339.9210878411        0.0000773318 after      2 LBFGS steps, step: 0.0001374478
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.19 SECONDS                    Energy=     -339.9210878730 GEMAX=        0.0000046569
 Energy and RMS force=     -339.9210878730        0.0000812961 after      3 LBFGS steps, step: 0.0001145278
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.40 SECONDS                    Energy=     -339.9210880041 GEMAX=        0.0000088438
 Energy and RMS force=     -339.9210880041        0.0000722585 after      4 LBFGS steps, step: 0.0002723316
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.87 SECONDS                    Energy=     -339.9210886108 GEMAX=        0.0000039268
 Energy and RMS force=     -339.9210886108        0.0000683740 after      5 LBFGS steps, step: 0.0008926083
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.76 SECONDS                    Energy=     -339.9210887080 GEMAX=        0.0000099194
 Energy and RMS force=     -339.9210887080        0.0000754000 after      6 LBFGS steps, step: 0.0004664160
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.67 SECONDS                    Energy=     -339.9210885589 GEMAX=        0.0000074967
 energy increased from     -339.9210887080 to  -339.9210885589 decreasing step to      0.00022466
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.70 SECONDS                    Energy=     -339.9210889226 GEMAX=        0.0000059948
 Energy and RMS force=     -339.9210889226        0.0001499137 after      7 LBFGS steps, step: 0.0002246552
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.89 SECONDS                    Energy=     -339.9210886344 GEMAX=        0.0000017168
 energy increased from     -339.9210889226 to  -339.9210886344 decreasing step to      0.00007291
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.18 SECONDS                    Energy=     -339.9210890481 GEMAX=        0.0000013759
 Energy and RMS force=     -339.9210890481        0.0000643998 after      8 LBFGS steps, step: 0.0000729051
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.32 SECONDS                    Energy=     -339.9210890965 GEMAX=        0.0000079185
 Energy and RMS force=     -339.9210890965        0.0000706341 after      9 LBFGS steps, step: 0.0001344743
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.45 SECONDS                    Energy=     -339.9210891499 GEMAX=        0.0000049978
 Energy and RMS force=     -339.9210891499        0.0000715022 after     10 LBFGS steps, step: 0.0001692478

 Beginning of optimization cycle   38.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES 43.09 SECONDS                    Energy=     -339.9214698306 GEMAX=        0.0000072041
 CPU time for CPMD call :    0 HOURS  4 MINUTES 54.32 SECONDS                    Energy=     -339.9214690035 GEMAX=        0.0000068719
 Eigenvalue and RMS force=   -0.4753339375        0.2659156773E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4753339 RMS force=      0.0026592
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.29 SECONDS                    Energy=     -339.9210891581 GEMAX=        0.0000050559
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.232491E-04   -0.475334E+00  0.489110E-04 0.100000E-01    0.504819E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210891581        0.0000799480 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.88 SECONDS                    Energy=     -339.9210892265 GEMAX=        0.0000106055
 Energy and RMS force=     -339.9210892265        0.0000554778 after      1 LBFGS steps, step: 0.0002639233
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.31 SECONDS                    Energy=     -339.9210895444 GEMAX=        0.0000045912
 Energy and RMS force=     -339.9210895444        0.0001059991 after      2 LBFGS steps, step: 0.0011073913
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.72 SECONDS                    Energy=     -339.9210899156 GEMAX=        0.0000023464
 Energy and RMS force=     -339.9210899156        0.0000611490 after      3 LBFGS steps, step: 0.0006087490
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.46 SECONDS                    Energy=     -339.9210903510 GEMAX=        0.0000031737
 Energy and RMS force=     -339.9210903510        0.0000241415 after      4 LBFGS steps, step: 0.0005243848
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.86 SECONDS                    Energy=     -339.9210904431 GEMAX=        0.0000070552
 Energy and RMS force=     -339.9210904431        0.0000355534 after      5 LBFGS steps, step: 0.0002009484
 CPU time for CPMD call :    0 HOURS  1 MINUTES 38.77 SECONDS                    Energy=     -339.9210848766 GEMAX=        0.0000052814
 energy increased from     -339.9210904431 to  -339.9210848766 decreasing step to      0.00091912
 CPU time for CPMD call :    0 HOURS  1 MINUTES 37.62 SECONDS                    Energy=     -339.9210904136 GEMAX=        0.0000056210
 energy increased from     -339.9210904431 to  -339.9210904136 decreasing step to      0.00009191
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.74 SECONDS                    Energy=     -339.9210903070 GEMAX=        0.0000019135
 energy increased from     -339.9210904431 to  -339.9210903070 decreasing step to      0.00000919
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.30 SECONDS                    Energy=     -339.9210903767 GEMAX=        0.0000029980
 energy increased from     -339.9210904431 to  -339.9210903767 decreasing step to      0.00000092
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.98 SECONDS                    Energy=     -339.9210904548 GEMAX=        0.0000047372
 Energy and RMS force=     -339.9210904548        0.0001004381 after      6 LBFGS steps, step: 0.0000009191
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.37 SECONDS                    Energy=     -339.9210904941 GEMAX=        0.0000078569
 Energy and RMS force=     -339.9210904941        0.0000915914 after      7 LBFGS steps, step: 0.0000235546
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.66 SECONDS                    Energy=     -339.9210905177 GEMAX=        0.0000129856
 Energy and RMS force=     -339.9210905177        0.0000861284 after      8 LBFGS steps, step: 0.0000208795
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 57.98 SECONDS                    Energy=     -339.9210905488 GEMAX=        0.0000008221
 Energy and RMS force=     -339.9210905488        0.0000823693 after      9 LBFGS steps, step: 0.0000242976
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.53 SECONDS                    Energy=     -339.9210905789 GEMAX=        0.0000043764
 Energy and RMS force=     -339.9210905789        0.0000847073 after     10 LBFGS steps, step: 0.0000719162

 Beginning of optimization cycle   39.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES 54.62 SECONDS                    Energy=     -339.9214721149 GEMAX=        0.0000073057
 CPU time for CPMD call :    0 HOURS  4 MINUTES 57.19 SECONDS                    Energy=     -339.9214696193 GEMAX=        0.0000068132
 Eigenvalue and RMS force=   -0.4753602500        0.2674459266E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4753602 RMS force=      0.0026745
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.60 SECONDS                    Energy=     -339.9210905843 GEMAX=        0.0000051779
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.170496E-05   -0.475360E+00  0.358667E-05 0.100000E-01    0.131489E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210905843        0.0000787769 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.79 SECONDS                    Energy=     -339.9210906544 GEMAX=        0.0000107219
 Energy and RMS force=     -339.9210906544        0.0000956204 after      1 LBFGS steps, step: 0.0002127597
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  5 MINUTES 59.32 SECONDS                    Energy=     -339.9207870242 GEMAX=        0.0000061073
 energy increased from     -339.9210906544 to  -339.9207870242 decreasing step to      0.00725717
 CPU time for CPMD call :    0 HOURS  5 MINUTES 33.60 SECONDS                    Energy=     -339.9210905245 GEMAX=        0.0000070791
 energy increased from     -339.9210906544 to  -339.9210905245 decreasing step to      0.00072572
 CPU time for CPMD call :    0 HOURS  1 MINUTES 43.05 SECONDS                    Energy=     -339.9210884084 GEMAX=        0.0000076969
 energy increased from     -339.9210906544 to  -339.9210884084 decreasing step to      0.00007257
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.19 SECONDS                    Energy=     -339.9210881060 GEMAX=        0.0000077373
 energy increased from     -339.9210906544 to  -339.9210881060 decreasing step to      0.00000726
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.27 SECONDS                    Energy=     -339.9210881805 GEMAX=        0.0000075773
 energy increased from     -339.9210906544 to  -339.9210881805 decreasing step to      0.00000073
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.58 SECONDS                    Energy=     -339.9210883014 GEMAX=        0.0000075737
 energy increased from     -339.9210906544 to  -339.9210883014 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.03 SECONDS                    Energy=     -339.9210884030 GEMAX=        0.0000125903
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.69 SECONDS                    Energy=     -339.9210886204 GEMAX=        0.0000071845
 energy increased from     -339.9210906544 to  -339.9210886204 decreasing step to      0.00000697
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.66 SECONDS                    Energy=     -339.9210886849 GEMAX=        0.0000070830
 energy increased from     -339.9210906544 to  -339.9210886849 decreasing step to      0.00000070
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.95 SECONDS                    Energy=     -339.9210887601 GEMAX=        0.0000069606
 energy increased from     -339.9210906544 to  -339.9210887601 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.75 SECONDS                    Energy=     -339.9210888319 GEMAX=        0.0000068607
 energy increased from     -339.9210906544 to  -339.9210888319 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.57 SECONDS                    Energy=     -339.9210889001 GEMAX=        0.0000067346
 energy increased from     -339.9210906544 to  -339.9210889001 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.42 SECONDS                    Energy=     -339.9210889652 GEMAX=        0.0000066284
 energy increased from     -339.9210906544 to  -339.9210889652 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.28 SECONDS                    Energy=     -339.9210890275 GEMAX=        0.0000065068
  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 35.33 SECONDS                    Energy=     -339.9210891191 GEMAX=        0.0000064431
 energy increased from     -339.9210906544 to  -339.9210891191 decreasing step to      0.00000733
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.41 SECONDS                    Energy=     -339.9210891432 GEMAX=        0.0000062933
 energy increased from     -339.9210906544 to  -339.9210891432 decreasing step to      0.00000073
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.86 SECONDS                    Energy=     -339.9210891945 GEMAX=        0.0000086364
 energy increased from     -339.9210906544 to  -339.9210891945 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.66 SECONDS                    Energy=     -339.9210892994 GEMAX=        0.0000059878
 energy increased from     -339.9210906544 to  -339.9210892994 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.73 SECONDS                    Energy=     -339.9210893497 GEMAX=        0.0000058933
 energy increased from     -339.9210906544 to  -339.9210893497 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.41 SECONDS                    Energy=     -339.9210893981 GEMAX=        0.0000058272
 energy increased from     -339.9210906544 to  -339.9210893981 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.93 SECONDS                    Energy=     -339.9210894449 GEMAX=        0.0000057113
  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 25.56 SECONDS                    Energy=     -339.9210886938 GEMAX=        0.0000061334
 energy increased from     -339.9210906544 to  -339.9210886938 decreasing step to      0.00029092
 CPU time for CPMD call :    0 HOURS  1 MINUTES 15.66 SECONDS                    Energy=     -339.9210897329 GEMAX=        0.0000049610
 energy increased from     -339.9210906544 to  -339.9210897329 decreasing step to      0.00002909
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.68 SECONDS                    Energy=     -339.9210896041 GEMAX=        0.0000064876
 energy increased from     -339.9210906544 to  -339.9210896041 decreasing step to      0.00000291
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.91 SECONDS                    Energy=     -339.9210896825 GEMAX=        0.0000072220
 energy increased from     -339.9210906544 to  -339.9210896825 decreasing step to      0.00000029
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.57 SECONDS                    Energy=     -339.9210897169 GEMAX=        0.0000092847
 energy increased from     -339.9210906544 to  -339.9210897169 decreasing step to      0.00000003
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.89 SECONDS                    Energy=     -339.9210898574 GEMAX=        0.0000047384
 energy increased from     -339.9210906544 to  -339.9210898574 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.77 SECONDS                    Energy=     -339.9210898927 GEMAX=        0.0000046635
  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 36.34 SECONDS                    Energy=     -339.9210899252 GEMAX=        0.0000045956
 energy increased from     -339.9210906544 to  -339.9210899252 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.39 SECONDS                    Energy=     -339.9210899558 GEMAX=        0.0000045165
 energy increased from     -339.9210906544 to  -339.9210899558 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.61 SECONDS                    Energy=     -339.9210899849 GEMAX=        0.0000044521
 energy increased from     -339.9210906544 to  -339.9210899849 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.51 SECONDS                    Energy=     -339.9210900123 GEMAX=        0.0000048114
 energy increased from     -339.9210906544 to  -339.9210900123 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.66 SECONDS                    Energy=     -339.9210900377 GEMAX=        0.0000078608
 energy increased from     -339.9210906544 to  -339.9210900377 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.12 SECONDS                    Energy=     -339.9210900594 GEMAX=        0.0000128917
 energy increased from     -339.9210906544 to  -339.9210900594 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.91 SECONDS                    Energy=     -339.9210900999 GEMAX=        0.0000039897
  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 37.96 SECONDS                    Energy=     -339.9210901237 GEMAX=        0.0000040332
 energy increased from     -339.9210906544 to  -339.9210901237 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.72 SECONDS                    Energy=     -339.9210901465 GEMAX=        0.0000039612
 energy increased from     -339.9210906544 to  -339.9210901465 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.28 SECONDS                    Energy=     -339.9210901684 GEMAX=        0.0000039068
 energy increased from     -339.9210906544 to  -339.9210901684 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.29 SECONDS                    Energy=     -339.9210901895 GEMAX=        0.0000038464
 energy increased from     -339.9210906544 to  -339.9210901895 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.98 SECONDS                    Energy=     -339.9210902097 GEMAX=        0.0000037795
 energy increased from     -339.9210906544 to  -339.9210902097 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.11 SECONDS                    Energy=     -339.9210902290 GEMAX=        0.0000046663
 energy increased from     -339.9210906544 to  -339.9210902290 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.07 SECONDS                    Energy=     -339.9210902470 GEMAX=        0.0000079611
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.83 SECONDS                    Energy=     -339.9210902629 GEMAX=        0.0000135835
 energy increased from     -339.9210906544 to  -339.9210902629 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.68 SECONDS                    Energy=     -339.9210902929 GEMAX=        0.0000034260
 energy increased from     -339.9210906544 to  -339.9210902929 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.69 SECONDS                    Energy=     -339.9210903099 GEMAX=        0.0000034180
 energy increased from     -339.9210906544 to  -339.9210903099 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.64 SECONDS                    Energy=     -339.9210903261 GEMAX=        0.0000033698
 energy increased from     -339.9210906544 to  -339.9210903261 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.36 SECONDS                    Energy=     -339.9210903418 GEMAX=        0.0000033180
 energy increased from     -339.9210906544 to  -339.9210903418 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.70 SECONDS                    Energy=     -339.9210903569 GEMAX=        0.0000032690
 energy increased from     -339.9210906544 to  -339.9210903569 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.98 SECONDS                    Energy=     -339.9210903715 GEMAX=        0.0000032311
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.76 SECONDS                    Energy=     -339.9210903854 GEMAX=        0.0000041835
 energy increased from     -339.9210906544 to  -339.9210903854 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.35 SECONDS                    Energy=     -339.9210903986 GEMAX=        0.0000071470
 energy increased from     -339.9210906544 to  -339.9210903986 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.10 SECONDS                    Energy=     -339.9210904106 GEMAX=        0.0000121946
 energy increased from     -339.9210906544 to  -339.9210904106 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.40 SECONDS                    Energy=     -339.9210904326 GEMAX=        0.0000029323
 energy increased from     -339.9210906544 to  -339.9210904326 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.26 SECONDS                    Energy=     -339.9210904448 GEMAX=        0.0000029094
 energy increased from     -339.9210906544 to  -339.9210904448 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.73 SECONDS                    Energy=     -339.9210904565 GEMAX=        0.0000028671
 energy increased from     -339.9210906544 to  -339.9210904565 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.34 SECONDS                    Energy=     -339.9210904677 GEMAX=        0.0000028261
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.39 SECONDS                    Energy=     -339.9210904786 GEMAX=        0.0000027813
 energy increased from     -339.9210906544 to  -339.9210904786 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.32 SECONDS                    Energy=     -339.9210904891 GEMAX=        0.0000027403
 energy increased from     -339.9210906544 to  -339.9210904891 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.79 SECONDS                    Energy=     -339.9210904991 GEMAX=        0.0000039791
 energy increased from     -339.9210906544 to  -339.9210904991 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.03 SECONDS                    Energy=     -339.9210905086 GEMAX=        0.0000067371
 energy increased from     -339.9210906544 to  -339.9210905086 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.28 SECONDS                    Energy=     -339.9210905171 GEMAX=        0.0000114017
 energy increased from     -339.9210906544 to  -339.9210905171 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.29 SECONDS                    Energy=     -339.9210905328 GEMAX=        0.0000024889
 energy increased from     -339.9210906544 to  -339.9210905328 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.99 SECONDS                    Energy=     -339.9210905415 GEMAX=        0.0000024708
  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 35.69 SECONDS                    Energy=     -339.9210905500 GEMAX=        0.0000024354
 energy increased from     -339.9210906544 to  -339.9210905500 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.01 SECONDS                    Energy=     -339.9210905582 GEMAX=        0.0000024082
 energy increased from     -339.9210906544 to  -339.9210905582 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.11 SECONDS                    Energy=     -339.9210905660 GEMAX=        0.0000023686
 energy increased from     -339.9210906544 to  -339.9210905660 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.67 SECONDS                    Energy=     -339.9210905736 GEMAX=        0.0000023328
 energy increased from     -339.9210906544 to  -339.9210905736 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.26 SECONDS                    Energy=     -339.9210905809 GEMAX=        0.0000032491
 energy increased from     -339.9210906544 to  -339.9210905809 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.03 SECONDS                    Energy=     -339.9210905877 GEMAX=        0.0000054953
 energy increased from     -339.9210906544 to  -339.9210905877 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.75 SECONDS                    Energy=     -339.9210905939 GEMAX=        0.0000093119
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.46 SECONDS                    Energy=     -339.9210906052 GEMAX=        0.0000021219
 energy increased from     -339.9210906544 to  -339.9210906052 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.19 SECONDS                    Energy=     -339.9210906116 GEMAX=        0.0000021092
 energy increased from     -339.9210906544 to  -339.9210906116 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.98 SECONDS                    Energy=     -339.9210906177 GEMAX=        0.0000020778
 energy increased from     -339.9210906544 to  -339.9210906177 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.28 SECONDS                    Energy=     -339.9210906236 GEMAX=        0.0000020521
 energy increased from     -339.9210906544 to  -339.9210906236 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.01 SECONDS                    Energy=     -339.9210906292 GEMAX=        0.0000020194
 energy increased from     -339.9210906544 to  -339.9210906292 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.14 SECONDS                    Energy=     -339.9210906347 GEMAX=        0.0000019880
 energy increased from     -339.9210906544 to  -339.9210906347 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.41 SECONDS                    Energy=     -339.9210906400 GEMAX=        0.0000024816
  in mylbfgs LBFGS step cannot find a lower energy - try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.39 SECONDS                    Energy=     -339.9210906450 GEMAX=        0.0000041929
 energy increased from     -339.9210906544 to  -339.9210906450 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.61 SECONDS                    Energy=     -339.9210906495 GEMAX=        0.0000071003
 energy increased from     -339.9210906544 to  -339.9210906495 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.14 SECONDS                    Energy=     -339.9210906535 GEMAX=        0.0000119257
 energy increased from     -339.9210906544 to  -339.9210906535 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.69 SECONDS                    Energy=     -339.9210906615 GEMAX=        0.0000017688
 Energy and RMS force=     -339.9210906615        0.0000795141 after      2 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.24 SECONDS                    Energy=     -339.9210906660 GEMAX=        0.0000017605
 Energy and RMS force=     -339.9210906660        0.0000794150 after      3 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.70 SECONDS                    Energy=     -339.9210906703 GEMAX=        0.0000017390
 Energy and RMS force=     -339.9210906703        0.0000792980 after      4 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.18 SECONDS                    Energy=     -339.9210906744 GEMAX=        0.0000017185
 Energy and RMS force=     -339.9210906744        0.0000792021 after      5 LBFGS steps, step: 0.0000000005
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.79 SECONDS                    Energy=     -339.9210906795 GEMAX=        0.0000016969
 Energy and RMS force=     -339.9210906795        0.0000785484 after      6 LBFGS steps, step: 0.0000042233
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.04 SECONDS                    Energy=     -339.9210907318 GEMAX=        0.0000046196
 Energy and RMS force=     -339.9210907318        0.0000787285 after      7 LBFGS steps, step: 0.0001627121
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.03 SECONDS                    Energy=     -339.9210906812 GEMAX=        0.0000023562
 energy increased from     -339.9210907318 to  -339.9210906812 decreasing step to      0.00013170
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.11 SECONDS                    Energy=     -339.9210907548 GEMAX=        0.0000022693
 Energy and RMS force=     -339.9210907548        0.0001091684 after      8 LBFGS steps, step: 0.0001317038
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.92 SECONDS                    Energy=     -339.9210907155 GEMAX=        0.0000084174
 energy increased from     -339.9210907548 to  -339.9210907155 decreasing step to      0.00001899
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.41 SECONDS                    Energy=     -339.9210908135 GEMAX=        0.0000014705
 Energy and RMS force=     -339.9210908135        0.0000794388 after      9 LBFGS steps, step: 0.0000189908
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.66 SECONDS                    Energy=     -339.9210908122 GEMAX=        0.0000030316
 energy increased from     -339.9210908135 to  -339.9210908122 decreasing step to      0.00000482
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.97 SECONDS                    Energy=     -339.9210907999 GEMAX=        0.0000062178
 energy increased from     -339.9210908135 to  -339.9210907999 decreasing step to      0.00000048
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.17 SECONDS                    Energy=     -339.9210907939 GEMAX=        0.0000071136
 energy increased from     -339.9210908135 to  -339.9210907939 decreasing step to      0.00000005
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.21 SECONDS                    Energy=     -339.9210907788 GEMAX=        0.0000089158
 energy increased from     -339.9210908135 to  -339.9210907788 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.91 SECONDS                    Energy=     -339.9210908325 GEMAX=        0.0000013589
 Energy and RMS force=     -339.9210908325        0.0000784408 after     10 LBFGS steps, step: 0.0000000048

 Beginning of optimization cycle   40.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  4 MINUTES 47.20 SECONDS                    Energy=     -339.9214725434 GEMAX=        0.0000069555
 CPU time for CPMD call :    0 HOURS  4 MINUTES 50.23 SECONDS                    Energy=     -339.9214697581 GEMAX=        0.0000071403
 Eigenvalue and RMS force=   -0.4753978125        0.2673782860E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4753978 RMS force=      0.0026738
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.75 SECONDS                    Energy=     -339.9210908340 GEMAX=        0.0000013591
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.200918E-04   -0.475398E+00 -0.422631E-04 0.100000E-01    0.499015E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9210908340        0.0000787876 after      0 LBFGS steps
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.01 SECONDS                    Energy=     -339.9210908658 GEMAX=        0.0000013808
 Energy and RMS force=     -339.9210908658        0.0000752323 after      1 LBFGS steps, step: 0.0000330604
 CPU time for CPMD call :    0 HOURS  1 MINUTES 47.85 SECONDS                    Energy=     -339.9210819800 GEMAX=        0.0000055924
 energy increased from     -339.9210908658 to  -339.9210819800 decreasing step to      0.00127427
 CPU time for CPMD call :    0 HOURS  1 MINUTES 56.81 SECONDS                    Energy=     -339.9210912637 GEMAX=        0.0000048938
 Energy and RMS force=     -339.9210912637        0.0000929152 after      2 LBFGS steps, step: 0.0012742720
 CPU time for CPMD call :    0 HOURS  2 MINUTES 17.79 SECONDS                    Energy=     -339.9210769766 GEMAX=        0.0000059200
 energy increased from     -339.9210912637 to  -339.9210769766 decreasing step to      0.00162935
 CPU time for CPMD call :    0 HOURS  2 MINUTES  3.31 SECONDS                    Energy=     -339.9210913164 GEMAX=        0.0000065800
 Energy and RMS force=     -339.9210913164        0.0001089585 after      3 LBFGS steps, step: 0.0016293468
 CPU time for CPMD call :    0 HOURS  1 MINUTES 44.31 SECONDS                    Energy=     -339.9210931903 GEMAX=        0.0000034301
 Energy and RMS force=     -339.9210931903        0.0001954842 after      4 LBFGS steps, step: 0.0078639890
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.21 SECONDS                    Energy=     -339.9210965235 GEMAX=        0.0000032900
 Energy and RMS force=     -339.9210965235        0.0001233873 after      5 LBFGS steps, step: 0.0028806011
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.98 SECONDS                    Energy=     -339.9210964835 GEMAX=        0.0000055689
 energy increased from     -339.9210965235 to  -339.9210964835 decreasing step to      0.00031251
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.50 SECONDS                    Energy=     -339.9210966651 GEMAX=        0.0000045554
 Energy and RMS force=     -339.9210966651        0.0002101416 after      6 LBFGS steps, step: 0.0003125113
 CPU time for CPMD call :    0 HOURS  1 MINUTES 13.44 SECONDS                    Energy=     -339.9210974948 GEMAX=        0.0000027882
 Energy and RMS force=     -339.9210974948        0.0001430130 after      7 LBFGS steps, step: 0.0015213176
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.36 SECONDS                    Energy=     -339.9210981518 GEMAX=        0.0000023411
 Energy and RMS force=     -339.9210981518        0.0000796199 after      8 LBFGS steps, step: 0.0005742571
 CPU time for CPMD call :    0 HOURS  1 MINUTES 17.70 SECONDS                    Energy=     -339.9210998786 GEMAX=        0.0000032243
 Energy and RMS force=     -339.9210998786        0.0000651217 after      9 LBFGS steps, step: 0.0023374120
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.96 SECONDS                    Energy=     -339.9211009405 GEMAX=        0.0000033979
 Energy and RMS force=     -339.9211009405        0.0000836347 after     10 LBFGS steps, step: 0.0014991052

 Beginning of optimization cycle   41.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES 10.91 SECONDS                    Energy=     -339.9214822852 GEMAX=        0.0000071531
 CPU time for CPMD call :    0 HOURS  5 MINUTES 10.17 SECONDS                    Energy=     -339.9214819896 GEMAX=        0.0000065270
 Eigenvalue and RMS force=   -0.4764961250        0.2662989320E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4764961 RMS force=      0.0026630
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.70 SECONDS                    Energy=     -339.9211011253 GEMAX=        0.0000033603
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.236037E-05   -0.476496E+00 -0.495360E-05 0.100000E-01    0.150469E+00
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211011253        0.0000556809 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.50 SECONDS                    Energy=     -339.9211021918 GEMAX=        0.0000050236
 Energy and RMS force=     -339.9211021918        0.0000418213 after      1 LBFGS steps, step: 0.0015140796
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.53 SECONDS                    Energy=     -339.9211022679 GEMAX=        0.0000030470
 Energy and RMS force=     -339.9211022679        0.0000759576 after      2 LBFGS steps, step: 0.0007635019
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.43 SECONDS                    Energy=     -339.9211028939 GEMAX=        0.0000030577
 Energy and RMS force=     -339.9211028939        0.0000203148 after      3 LBFGS steps, step: 0.0007804257
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.24 SECONDS                    Energy=     -339.9211030109 GEMAX=        0.0000032546
 Energy and RMS force=     -339.9211030109        0.0000354428 after      4 LBFGS steps, step: 0.0001913374
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.55 SECONDS                    Energy=     -339.9211035052 GEMAX=        0.0000031978
 Energy and RMS force=     -339.9211035052        0.0000723938 after      5 LBFGS steps, step: 0.0008727381
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.17 SECONDS                    Energy=     -339.9211035603 GEMAX=        0.0000028771
 Energy and RMS force=     -339.9211035603        0.0000622331 after      6 LBFGS steps, step: 0.0004159091
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.23 SECONDS                    Energy=     -339.9211039090 GEMAX=        0.0000028349
 Energy and RMS force=     -339.9211039090        0.0000344174 after      7 LBFGS steps, step: 0.0004282152
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.91 SECONDS                    Energy=     -339.9211042793 GEMAX=        0.0000029933
 Energy and RMS force=     -339.9211042793        0.0000331307 after      8 LBFGS steps, step: 0.0004789745
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.34 SECONDS                    Energy=     -339.9211051599 GEMAX=        0.0000035351
 Energy and RMS force=     -339.9211051599        0.0000473091 after      9 LBFGS steps, step: 0.0014368732
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.88 SECONDS                    Energy=     -339.9211048477 GEMAX=        0.0000027619
 energy increased from     -339.9211051599 to  -339.9211048477 decreasing step to      0.00008671
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.88 SECONDS                    Energy=     -339.9211053957 GEMAX=        0.0000030673
 Energy and RMS force=     -339.9211053957        0.0000309156 after     10 LBFGS steps, step: 0.0000867079

 Beginning of optimization cycle   42.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES  7.42 SECONDS                    Energy=     -339.9214857357 GEMAX=        0.0000071415
 CPU time for CPMD call :    0 HOURS  5 MINUTES 15.51 SECONDS                    Energy=     -339.9214864950 GEMAX=        0.0000065686
 Eigenvalue and RMS force=   -0.4758995625        0.2723714073E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4758996 RMS force=      0.0027237
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.62 SECONDS                    Energy=     -339.9211054383 GEMAX=        0.0000028911
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.259260E-04   -0.475900E+00  0.544778E-04 0.100000E-01    0.526431E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211054383        0.0000391502 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.19 SECONDS                    Energy=     -339.9211054985 GEMAX=        0.0000029834
 Energy and RMS force=     -339.9211054985        0.0000464154 after      1 LBFGS steps, step: 0.0000623291
 CPU time for CPMD call :    0 HOURS  2 MINUTES 52.96 SECONDS                    Energy=     -339.9210365921 GEMAX=        0.0000070355
 energy increased from     -339.9211054985 to  -339.9210365921 decreasing step to      0.00242422
 CPU time for CPMD call :    0 HOURS  2 MINUTES 34.50 SECONDS                    Energy=     -339.9211059335 GEMAX=        0.0000035960
 Energy and RMS force=     -339.9211059335        0.0000880305 after      2 LBFGS steps, step: 0.0024242187
 CPU time for CPMD call :    0 HOURS  1 MINUTES 22.10 SECONDS                    Energy=     -339.9211068031 GEMAX=        0.0000038992
 Energy and RMS force=     -339.9211068031        0.0001619687 after      3 LBFGS steps, step: 0.0032947040
 CPU time for CPMD call :    0 HOURS  1 MINUTES 23.13 SECONDS                    Energy=     -339.9211079323 GEMAX=        0.0000027594
 Energy and RMS force=     -339.9211079323        0.0000792837 after      4 LBFGS steps, step: 0.0018187271
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.70 SECONDS                    Energy=     -339.9211091814 GEMAX=        0.0000033949
 Energy and RMS force=     -339.9211091814        0.0000292431 after      5 LBFGS steps, step: 0.0015670704
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.57 SECONDS                    Energy=     -339.9211091369 GEMAX=        0.0000054470
 energy increased from     -339.9211091814 to  -339.9211091369 decreasing step to      0.00004114
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.85 SECONDS                    Energy=     -339.9211091561 GEMAX=        0.0000083651
 energy increased from     -339.9211091814 to  -339.9211091561 decreasing step to      0.00000411
 CPU time for CPMD call :    0 HOURS  1 MINUTES 11.83 SECONDS                    Energy=     -339.9211094400 GEMAX=        0.0000023389
 Energy and RMS force=     -339.9211094400        0.0000586749 after      6 LBFGS steps, step: 0.0000041144
 CPU time for CPMD call :    0 HOURS  1 MINUTES 33.12 SECONDS                    Energy=     -339.9210919660 GEMAX=        0.0000047848
 energy increased from     -339.9211094400 to  -339.9210919660 decreasing step to      0.00069586
 CPU time for CPMD call :    0 HOURS  1 MINUTES 36.33 SECONDS                    Energy=     -339.9211092836 GEMAX=        0.0000041146
 energy increased from     -339.9211094400 to  -339.9211092836 decreasing step to      0.00006959
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.94 SECONDS                    Energy=     -339.9211093440 GEMAX=        0.0000033322
 energy increased from     -339.9211094400 to  -339.9211093440 decreasing step to      0.00000696
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.23 SECONDS                    Energy=     -339.9211094354 GEMAX=        0.0000055848
 energy increased from     -339.9211094400 to  -339.9211094354 decreasing step to      0.00000070
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.37 SECONDS                    Energy=     -339.9211094902 GEMAX=        0.0000088636
 Energy and RMS force=     -339.9211094902        0.0000832142 after      7 LBFGS steps, step: 0.0000006959
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.32 SECONDS                    Energy=     -339.9211095653 GEMAX=        0.0000029499
 Energy and RMS force=     -339.9211095653        0.0000795208 after      8 LBFGS steps, step: 0.0002259890
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.12 SECONDS                    Energy=     -339.9211096018 GEMAX=        0.0000050014
 Energy and RMS force=     -339.9211096018        0.0000736407 after      9 LBFGS steps, step: 0.0002078096
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.86 SECONDS                    Energy=     -339.9211096216 GEMAX=        0.0000083811
 Energy and RMS force=     -339.9211096216        0.0000679709 after     10 LBFGS steps, step: 0.0000626304

 Beginning of optimization cycle   43.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES  4.46 SECONDS                    Energy=     -339.9214903730 GEMAX=        0.0000070167
 CPU time for CPMD call :    0 HOURS  5 MINUTES  4.52 SECONDS                    Energy=     -339.9214896964 GEMAX=        0.0000065618
 Eigenvalue and RMS force=   -0.4755163750        0.2796845499E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4755164 RMS force=      0.0027968
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.28 SECONDS                    Energy=     -339.9211096469 GEMAX=        0.0000017113
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.301159E-04   -0.475516E+00  0.633330E-04 0.100000E-01    0.510072E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211096469        0.0000698684 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.88 SECONDS                    Energy=     -339.9211097116 GEMAX=        0.0000041024
 Energy and RMS force=     -339.9211097116        0.0000643128 after      1 LBFGS steps, step: 0.0001005693
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.64 SECONDS                    Energy=     -339.9211100526 GEMAX=        0.0000022346
 Energy and RMS force=     -339.9211100526        0.0000596868 after      2 LBFGS steps, step: 0.0007631246
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.69 SECONDS                    Energy=     -339.9211104092 GEMAX=        0.0000019748
 Energy and RMS force=     -339.9211104092        0.0000467890 after      3 LBFGS steps, step: 0.0007547603
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.93 SECONDS                    Energy=     -339.9211104828 GEMAX=        0.0000096916
 Energy and RMS force=     -339.9211104828        0.0000672749 after      4 LBFGS steps, step: 0.0002431828
 CPU time for CPMD call :    0 HOURS  1 MINUTES 21.54 SECONDS                    Energy=     -339.9211111176 GEMAX=        0.0000031021
 Energy and RMS force=     -339.9211111176        0.0000783946 after      5 LBFGS steps, step: 0.0015156774
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.96 SECONDS                    Energy=     -339.9211113629 GEMAX=        0.0000023571
 Energy and RMS force=     -339.9211113629        0.0000492257 after      6 LBFGS steps, step: 0.0004713841
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.97 SECONDS                    Energy=     -339.9211122456 GEMAX=        0.0000031809
 Energy and RMS force=     -339.9211122456        0.0000562827 after      7 LBFGS steps, step: 0.0018304013
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.71 SECONDS                    Energy=     -339.9211122956 GEMAX=        0.0000039617
 Energy and RMS force=     -339.9211122956        0.0001730562 after      8 LBFGS steps, step: 0.0012471951
 CPU time for CPMD call :    0 HOURS  1 MINUTES 24.78 SECONDS                    Energy=     -339.9211124578 GEMAX=        0.0000025927
 Energy and RMS force=     -339.9211124578        0.0000624393 after      9 LBFGS steps, step: 0.0012349850
 CPU time for CPMD call :    0 HOURS  1 MINUTES 20.66 SECONDS                    Energy=     -339.9211130713 GEMAX=        0.0000031715
 Energy and RMS force=     -339.9211130713        0.0000614554 after     10 LBFGS steps, step: 0.0013685899

 Beginning of optimization cycle   44.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES 19.84 SECONDS                    Energy=     -339.9214945194 GEMAX=        0.0000071383
 CPU time for CPMD call :    0 HOURS  5 MINUTES 13.11 SECONDS                    Energy=     -339.9214926135 GEMAX=        0.0000064517
 Eigenvalue and RMS force=   -0.4756189375        0.2818088254E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4756189 RMS force=      0.0028181
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.58 SECONDS                    Energy=     -339.9211131176 GEMAX=        0.0000031679
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.117319E-04   -0.475619E+00  0.246666E-04 0.100000E-01    0.505214E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211131176        0.0000617888 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.29 SECONDS                    Energy=     -339.9211136212 GEMAX=        0.0000031841
 Energy and RMS force=     -339.9211136212        0.0000323462 after      1 LBFGS steps, step: 0.0007628677
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.71 SECONDS                    Energy=     -339.9211136398 GEMAX=        0.0000072262
 Energy and RMS force=     -339.9211136398        0.0000600047 after      2 LBFGS steps, step: 0.0002487411
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.51 SECONDS                    Energy=     -339.9211138904 GEMAX=        0.0000028128
 Energy and RMS force=     -339.9211138904        0.0000511960 after      3 LBFGS steps, step: 0.0005571061
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.41 SECONDS                    Energy=     -339.9211140809 GEMAX=        0.0000028960
 Energy and RMS force=     -339.9211140809        0.0000322947 after      4 LBFGS steps, step: 0.0003556307
 CPU time for CPMD call :    0 HOURS  0 MINUTES 56.13 SECONDS                    Energy=     -339.9211143308 GEMAX=        0.0000029932
 Energy and RMS force=     -339.9211143308        0.0000393133 after      5 LBFGS steps, step: 0.0004805351
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.22 SECONDS                    Energy=     -339.9211143949 GEMAX=        0.0000027698
 Energy and RMS force=     -339.9211143949        0.0000415622 after      6 LBFGS steps, step: 0.0002279265
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.35 SECONDS                    Energy=     -339.9211145889 GEMAX=        0.0000027099
 Energy and RMS force=     -339.9211145889        0.0000267165 after      7 LBFGS steps, step: 0.0003085391
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.64 SECONDS                    Energy=     -339.9211148346 GEMAX=        0.0000028076
 Energy and RMS force=     -339.9211148346        0.0000207030 after      8 LBFGS steps, step: 0.0004109777
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.65 SECONDS                    Energy=     -339.9211152501 GEMAX=        0.0000030682
 Energy and RMS force=     -339.9211152501        0.0000387518 after      9 LBFGS steps, step: 0.0008992793
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.87 SECONDS                    Energy=     -339.9211151550 GEMAX=        0.0000027459
 energy increased from     -339.9211152501 to  -339.9211151550 decreasing step to      0.00005255
 CPU time for CPMD call :    0 HOURS  1 MINUTES  5.66 SECONDS                    Energy=     -339.9211153831 GEMAX=        0.0000027027
 Energy and RMS force=     -339.9211153831        0.0000347210 after     10 LBFGS steps, step: 0.0000525481

 Beginning of optimization cycle   45.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES 16.61 SECONDS                    Energy=     -339.9214969442 GEMAX=        0.0000070575
 CPU time for CPMD call :    0 HOURS  5 MINUTES 21.04 SECONDS                    Energy=     -339.9214946827 GEMAX=        0.0000064737
 Eigenvalue and RMS force=   -0.4755379375        0.2847805084E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4755379 RMS force=      0.0028478
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.41 SECONDS                    Energy=     -339.9211154092 GEMAX=        0.0000026608
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.448534E-05   -0.475538E+00 -0.943213E-05 0.100000E-01    0.623552E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211154092        0.0000385115 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.28 SECONDS                    Energy=     -339.9211154362 GEMAX=        0.0000034228
 Energy and RMS force=     -339.9211154362        0.0000407267 after      1 LBFGS steps, step: 0.0002488608
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.14 SECONDS                    Energy=     -339.9211155090 GEMAX=        0.0000029495
 Energy and RMS force=     -339.9211155090        0.0000418024 after      2 LBFGS steps, step: 0.0000869530
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.78 SECONDS                    Energy=     -339.9211155377 GEMAX=        0.0000052643
 Energy and RMS force=     -339.9211155377        0.0000461918 after      3 LBFGS steps, step: 0.0001868999
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.79 SECONDS                    Energy=     -339.9211157250 GEMAX=        0.0000025830
 Energy and RMS force=     -339.9211157250        0.0000387274 after      4 LBFGS steps, step: 0.0003727909
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.58 SECONDS                    Energy=     -339.9211158614 GEMAX=        0.0000043862
 Energy and RMS force=     -339.9211158614        0.0000217778 after      5 LBFGS steps, step: 0.0003197161
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.29 SECONDS                    Energy=     -339.9211158532 GEMAX=        0.0000092251
 energy increased from     -339.9211158614 to  -339.9211158532 decreasing step to      0.00001590
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.35 SECONDS                    Energy=     -339.9211159726 GEMAX=        0.0000025067
 Energy and RMS force=     -339.9211159726        0.0000356246 after      6 LBFGS steps, step: 0.0000159050
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.48 SECONDS                    Energy=     -339.9211160136 GEMAX=        0.0000025114
 Energy and RMS force=     -339.9211160136        0.0000487106 after      7 LBFGS steps, step: 0.0003410103
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.72 SECONDS                    Energy=     -339.9211159593 GEMAX=        0.0000115972
 energy increased from     -339.9211160136 to  -339.9211159593 decreasing step to      0.00001970
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.65 SECONDS                    Energy=     -339.9211160540 GEMAX=        0.0000023201
 Energy and RMS force=     -339.9211160540        0.0000499306 after      8 LBFGS steps, step: 0.0000196993
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.20 SECONDS                    Energy=     -339.9211159574 GEMAX=        0.0000116459
 energy increased from     -339.9211160540 to  -339.9211159574 decreasing step to      0.00003157
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.45 SECONDS                    Energy=     -339.9211160876 GEMAX=        0.0000021721
 Energy and RMS force=     -339.9211160876        0.0000546824 after      9 LBFGS steps, step: 0.0000315687
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.39 SECONDS                    Energy=     -339.9211160984 GEMAX=        0.0000024438
 Energy and RMS force=     -339.9211160984        0.0000502005 after     10 LBFGS steps, step: 0.0001904270

 Beginning of optimization cycle   46.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES 23.08 SECONDS                    Energy=     -339.9214972352 GEMAX=        0.0000069174
 CPU time for CPMD call :    0 HOURS  5 MINUTES 23.64 SECONDS                    Energy=     -339.9214955452 GEMAX=        0.0000064420
 Eigenvalue and RMS force=   -0.4753647500        0.2855950959E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4753648 RMS force=      0.0028560
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.85 SECONDS                    Energy=     -339.9211161215 GEMAX=        0.0000022064
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.203183E-04   -0.475365E+00 -0.427424E-04 0.100000E-01    0.357672E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211161215        0.0000536449 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.20 SECONDS                    Energy=     -339.9211161366 GEMAX=        0.0000076406
 Energy and RMS force=     -339.9211161366        0.0000420493 after      1 LBFGS steps, step: 0.0002886987
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.79 SECONDS                    Energy=     -339.9211161914 GEMAX=        0.0000123608
 Energy and RMS force=     -339.9211161914        0.0000558400 after      2 LBFGS steps, step: 0.0002965058
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.81 SECONDS                    Energy=     -339.9211165729 GEMAX=        0.0000027957
 Energy and RMS force=     -339.9211165729        0.0000995965 after      3 LBFGS steps, step: 0.0017171167
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.90 SECONDS                    Energy=     -339.9211165624 GEMAX=        0.0000023415
 energy increased from     -339.9211165729 to  -339.9211165624 decreasing step to      0.00012162
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.45 SECONDS                    Energy=     -339.9211167794 GEMAX=        0.0000023808
 Energy and RMS force=     -339.9211167794        0.0000736574 after      4 LBFGS steps, step: 0.0001216236
 CPU time for CPMD call :    0 HOURS  1 MINUTES  8.62 SECONDS                    Energy=     -339.9211169552 GEMAX=        0.0000023310
 Energy and RMS force=     -339.9211169552        0.0000380920 after      5 LBFGS steps, step: 0.0003706798
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.65 SECONDS                    Energy=     -339.9211170052 GEMAX=        0.0000023092
 Energy and RMS force=     -339.9211170052        0.0000322557 after      6 LBFGS steps, step: 0.0000731645
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.89 SECONDS                    Energy=     -339.9211173816 GEMAX=        0.0000025503
 Energy and RMS force=     -339.9211173816        0.0000278348 after      7 LBFGS steps, step: 0.0007261145
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.88 SECONDS                    Energy=     -339.9211173688 GEMAX=        0.0000089119
 energy increased from     -339.9211173816 to  -339.9211173688 decreasing step to      0.00002846
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.58 SECONDS                    Energy=     -339.9211174702 GEMAX=        0.0000023729
 Energy and RMS force=     -339.9211174702        0.0000495605 after      8 LBFGS steps, step: 0.0000284596
 CPU time for CPMD call :    0 HOURS  1 MINUTES 37.52 SECONDS                    Energy=     -339.9210957567 GEMAX=        0.0000061015
 energy increased from     -339.9211174702 to  -339.9210957567 decreasing step to      0.00073599
 CPU time for CPMD call :    0 HOURS  1 MINUTES 40.25 SECONDS                    Energy=     -339.9211171590 GEMAX=        0.0000063081
 energy increased from     -339.9211174702 to  -339.9211171590 decreasing step to      0.00007360
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.34 SECONDS                    Energy=     -339.9211173599 GEMAX=        0.0000029485
 energy increased from     -339.9211174702 to  -339.9211173599 decreasing step to      0.00000736
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.17 SECONDS                    Energy=     -339.9211174206 GEMAX=        0.0000049315
 energy increased from     -339.9211174702 to  -339.9211174206 decreasing step to      0.00000074
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.86 SECONDS                    Energy=     -339.9211174731 GEMAX=        0.0000082090
 Energy and RMS force=     -339.9211174731        0.0000673117 after      9 LBFGS steps, step: 0.0000007360
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.60 SECONDS                    Energy=     -339.9211175332 GEMAX=        0.0000017873
 Energy and RMS force=     -339.9211175332        0.0000590282 after     10 LBFGS steps, step: 0.0000137473

 Beginning of optimization cycle   47.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES  3.52 SECONDS                    Energy=     -339.9214975873 GEMAX=        0.0000073560
 CPU time for CPMD call :    0 HOURS  5 MINUTES  1.55 SECONDS                    Energy=     -339.9214978793 GEMAX=        0.0000065513
 Eigenvalue and RMS force=   -0.4752501250        0.2924265076E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4752501 RMS force=      0.0029243
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.80 SECONDS                    Energy=     -339.9211175528 GEMAX=        0.0000017214
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.165829E-04   -0.475250E+00  0.348929E-04 0.100000E-01    0.510126E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211175528        0.0000571449 after      0 LBFGS steps
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.69 SECONDS                    Energy=     -339.9211175707 GEMAX=        0.0000016411
 Energy and RMS force=     -339.9211175707        0.0000559308 after      1 LBFGS steps, step: 0.0000125351
 Search direction has positive projection onto gradient - reversing step
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.10 SECONDS                    Energy=     -339.9211175637 GEMAX=        0.0000066691
 energy increased from     -339.9211175707 to  -339.9211175637 decreasing step to      0.00000901
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.11 SECONDS                    Energy=     -339.9211176016 GEMAX=        0.0000015564
 Energy and RMS force=     -339.9211176016        0.0000544256 after      2 LBFGS steps, step: 0.0000090132
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.80 SECONDS                    Energy=     -339.9211176734 GEMAX=        0.0000015330
 Energy and RMS force=     -339.9211176734        0.0000521825 after      3 LBFGS steps, step: 0.0002563254
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.02 SECONDS                    Energy=     -339.9211179285 GEMAX=        0.0000032873
 Energy and RMS force=     -339.9211179285        0.0001603891 after      4 LBFGS steps, step: 0.0015012057
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.90 SECONDS                    Energy=     -339.9211180055 GEMAX=        0.0000022859
 Energy and RMS force=     -339.9211180055        0.0000847096 after      5 LBFGS steps, step: 0.0010587942
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.86 SECONDS                    Energy=     -339.9211182895 GEMAX=        0.0000018194
 Energy and RMS force=     -339.9211182895        0.0000271169 after      6 LBFGS steps, step: 0.0004794564
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.88 SECONDS                    Energy=     -339.9211183303 GEMAX=        0.0000050696
 Energy and RMS force=     -339.9211183303        0.0000439438 after      7 LBFGS steps, step: 0.0001520728
 CPU time for CPMD call :    0 HOURS  1 MINUTES  9.60 SECONDS                    Energy=     -339.9211184822 GEMAX=        0.0000019423
 Energy and RMS force=     -339.9211184822        0.0000727398 after      8 LBFGS steps, step: 0.0006887592
 CPU time for CPMD call :    0 HOURS  1 MINUTES 10.53 SECONDS                    Energy=     -339.9211185336 GEMAX=        0.0000017906
 Energy and RMS force=     -339.9211185336        0.0000512786 after      9 LBFGS steps, step: 0.0004088703
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.35 SECONDS                    Energy=     -339.9211186348 GEMAX=        0.0000069315
 Energy and RMS force=     -339.9211186348        0.0000305462 after     10 LBFGS steps, step: 0.0003168636

 Beginning of optimization cycle   48.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES  8.26 SECONDS                    Energy=     -339.9214994079 GEMAX=        0.0000068788
 CPU time for CPMD call :    0 HOURS  5 MINUTES 15.04 SECONDS                    Energy=     -339.9214985269 GEMAX=        0.0000065481
 Eigenvalue and RMS force=   -0.4754157500        0.2899282526E-02 after      0 steps
 Smallest eigenvalue converged in    0 steps. Eigenvalue=     -0.4754158 RMS force=      0.0028993
 Diagonal inverse Hessian elements are now         0.3680321927
 Overlap with previous vector=      1.0000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.18 SECONDS                    Energy=     -339.9211186636 GEMAX=        0.0000077608
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.248591E-04   -0.475416E+00  0.522891E-04 0.100000E-01    0.479839E+01
 -------------------------------------------------------------------------------
 Not resetting LBFGS minimiser
 Energy and RMS force=     -339.9211186636        0.0000676950 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.85 SECONDS                    Energy=     -339.9211185823 GEMAX=        0.0000089785
 energy increased from     -339.9211186636 to  -339.9211185823 decreasing step to      0.00002489
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.80 SECONDS                    Energy=     -339.9211187229 GEMAX=        0.0000017132
 Energy and RMS force=     -339.9211187229        0.0000366851 after      1 LBFGS steps, step: 0.0000248945
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.45 SECONDS                    Energy=     -339.9211187775 GEMAX=        0.0000028321
 Energy and RMS force=     -339.9211187775        0.0000387133 after      2 LBFGS steps, step: 0.0001042041
 CPU time for CPMD call :    0 HOURS  1 MINUTES 12.09 SECONDS                    Energy=     -339.9211191711 GEMAX=        0.0000020162
 Energy and RMS force=     -339.9211191711        0.0000165360 after      3 LBFGS steps, step: 0.0006976628
 Total gradient=      0.0000165 subspace gradient=      0.0000165 EF step length=      0.0000523

                           **** CONVERGED ****


Elapsed time=                             5.60
# of energy calls=                      0 time=       0.00 %=   0.00
# of energy+gradient calls=          1109 time=       5.06 %=  90.21
# of energy+gradient+Hessian calls=     0 time=       0.00 %=   0.00
