
 VERSION This is OPTIM.2.2 version of 30/3/01 dimensioned for  480 atoms

 RUNTYPE One EF step will be taken before BFGS minimization

 Reading coordinates from file C1802.ts                                                                        

 SETTINGS Scaling steps according to trust radius=     2.00000
 SETTINGS Initial eigenvector will be read from vector.dump
 SETTINGS Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 SETTINGS RMS convergence reset to the LBFGS convergence limit
 SETTINGS Convergence criterion for LBFGS optimization: RMS force< 0.20000000E-04
 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=     0.2000
 SETTINGS Maximum step size in XLBFGS=    0.2000
 SETTINGS Convergence criteria: EF step< 0.10000000E-04 RMS force< 0.20000000E-04
 SETTINGS Warnings will be issued if atoms become closer than 0.5 units
 SETTINGS Initial maximum for EF/SD steps=     0.20000000
 SETTINGS Maximum value for maximum allowed EF/SD steps=     0.50000000
 SETTINGS Minimum value for maximum allowed EF/SD steps=     0.01000000
 SETTINGS Value of pushoff from stationary points of the wrong index=     0.10000000
 SETTINGS A pushoff from stationary points of the wrong index may be applied when the RMS force <     0.00002000


 Rotational constants (in cm-1): 
   0.03180        0.03296        0.03481
********************************************************************************
 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
********************************************************************************
No shifting
 Reaction vector read successfully. Eigenvalue=          -0.3581700625

 Beginning of optimization cycle    1.
 -------------------------------------
 CPU time for CPMD call :    0 HOURS  5 MINUTES 23.18 SECONDS                    Energy=     -337.0962203882 GEMAX=        0.0000021945
 Energy for last cycle=                                -337.0962203882 hartree
 RMS force:                                               0.0000445292   |gradient|=.5974218810E-03
 Stepping away from saddle along softest mode - direction
 CPU time for CPMD call :    0 HOURS 14 MINUTES 13.40 SECONDS                    Energy=     -337.0979798667 GEMAX=        0.0000250048
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.113699E-04   -0.358170E+00 -0.100000E+00 0.220000E+00    0.397886E-02
 -------------------------------------------------------------------------------
 Resetting LBFGS minimiser
 CPU time for CPMD call :    0 HOURS  3 MINUTES 44.88 SECONDS                    Energy=     -337.0979809723 GEMAX=        0.0000441832
 Energy and RMS force=     -337.0979809723        0.0026985019 after      0 LBFGS steps
 CPU time for CPMD call :    0 HOURS  1 MINUTES 32.73 SECONDS                    Energy=     -337.0979873896 GEMAX=        0.0000198400
 Energy and RMS force=     -337.0979873896        0.0026665261 after      1 LBFGS steps, step: 0.0001310744
 CPU time for CPMD call :    0 HOURS  3 MINUTES 17.30 SECONDS                    Energy=     -337.0983777074 GEMAX=        0.0000250238
 Energy and RMS force=     -337.0983777074        0.0028143158 after      2 LBFGS steps, step: 0.0105361723
 CPU time for CPMD call :    0 HOURS  7 MINUTES 30.96 SECONDS                    Energy=     -337.1064030513 GEMAX=        0.0000262761
 Energy and RMS force=     -337.1064030513        0.0060736292 after      3 LBFGS steps, step: 0.1329827012
 CPU time for CPMD call :    0 HOURS  7 MINUTES 59.70 SECONDS                    Energy=     -337.1274345719 GEMAX=        0.0000242167
 Energy and RMS force=     -337.1274345719        0.0097668003 after      4 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  7 MINUTES  6.92 SECONDS                    Energy=     -337.1558004389 GEMAX=        0.0000163869
 Energy and RMS force=     -337.1558004389        0.0117966592 after      5 LBFGS steps, step: 0.2000000000
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  2 MINUTES 16.75 SECONDS                    Energy=     -337.1561984833 GEMAX=        0.0000182108
 Energy and RMS force=     -337.1561984833        0.0117543306 after      6 LBFGS steps, step: 0.0025049010
 CPU time for CPMD call :    0 HOURS  5 MINUTES  5.28 SECONDS                    Energy=     -337.1739881835 GEMAX=        0.0000148805
 Energy and RMS force=     -337.1739881835        0.0118805667 after      7 LBFGS steps, step: 0.1139257444
 CPU time for CPMD call :    0 HOURS  3 MINUTES 50.14 SECONDS                    Energy=     -337.1806156492 GEMAX=        0.0000245224
 Energy and RMS force=     -337.1806156492        0.0118436817 after      8 LBFGS steps, step: 0.0417027406
 CPU time for CPMD call :    0 HOURS  4 MINUTES 52.21 SECONDS                    Energy=     -337.2074710534 GEMAX=        0.0000175161
 Energy and RMS force=     -337.2074710534        0.0113054783 after      9 LBFGS steps, step: 0.1724957439
 CPU time for CPMD call :    0 HOURS  5 MINUTES 36.82 SECONDS                    Energy=     -337.2356483106 GEMAX=        0.0000232259
 Energy and RMS force=     -337.2356483106        0.0097173552 after     10 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 28.78 SECONDS                    Energy=     -337.2541086920 GEMAX=        0.0000249461
 Energy and RMS force=     -337.2541086920        0.0106491726 after     11 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  7 MINUTES 25.48 SECONDS                    Energy=     -337.2728343344 GEMAX=        0.0000119530
 Energy and RMS force=     -337.2728343344        0.0065831384 after     12 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES 18.35 SECONDS                    Energy=     -337.2841478017 GEMAX=        0.0000234402
 Energy and RMS force=     -337.2841478017        0.0055166144 after     13 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 31.80 SECONDS                    Energy=     -337.2939237962 GEMAX=        0.0000232960
 Energy and RMS force=     -337.2939237962        0.0048336464 after     14 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 24.58 SECONDS                    Energy=     -337.3019259135 GEMAX=        0.0000237383
 Energy and RMS force=     -337.3019259135        0.0040579544 after     15 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  4 MINUTES 54.37 SECONDS                    Energy=     -337.3074378750 GEMAX=        0.0000260360
 Energy and RMS force=     -337.3074378750        0.0038881508 after     16 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES  8.99 SECONDS                    Energy=     -337.3113428073 GEMAX=        0.0000219616
 Energy and RMS force=     -337.3113428073        0.0022739277 after     17 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  5 MINUTES 31.90 SECONDS                    Energy=     -337.3135828544 GEMAX=        0.0000191467
 Energy and RMS force=     -337.3135828544        0.0022378766 after     18 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  6 MINUTES  1.71 SECONDS                    Energy=     -337.3147307431 GEMAX=        0.0000191021
 Energy and RMS force=     -337.3147307431        0.0032145588 after     19 LBFGS steps, step: 0.2000000000
 CPU time for CPMD call :    0 HOURS  3 MINUTES 32.82 SECONDS                    Energy=     -337.3158741748 GEMAX=        0.0000254586
 Energy and RMS force=     -337.3158741748        0.0013501616 after     20 LBFGS steps, step: 0.0554712418
 CPU time for CPMD call :    0 HOURS  2 MINUTES 42.25 SECONDS                    Energy=     -337.3163421703 GEMAX=        0.0000224925
 Energy and RMS force=     -337.3163421703        0.0010095668 after     21 LBFGS steps, step: 0.0529570644
 CPU time for CPMD call :    0 HOURS  4 MINUTES  3.92 SECONDS                    Energy=     -337.3167794854 GEMAX=        0.0000196335
 Energy and RMS force=     -337.3167794854        0.0008958891 after     22 LBFGS steps, step: 0.0705977290
 CPU time for CPMD call :    0 HOURS  5 MINUTES 25.96 SECONDS                    Energy=     -337.3167327242 GEMAX=        0.0000176881
 energy increased from     -337.3167794854 to  -337.3167327242 decreasing step to      0.01314866
 CPU time for CPMD call :    0 HOURS  5 MINUTES  3.76 SECONDS                    Energy=     -337.3168676776 GEMAX=        0.0000266003
 Energy and RMS force=     -337.3168676776        0.0007391325 after     23 LBFGS steps, step: 0.0131486556
 CPU time for CPMD call :    0 HOURS  3 MINUTES 48.24 SECONDS                    Energy=     -337.3171367313 GEMAX=        0.0000227325
 Energy and RMS force=     -337.3171367313        0.0007823868 after     24 LBFGS steps, step: 0.0804138066
 CPU time for CPMD call :    0 HOURS  3 MINUTES 21.26 SECONDS                    Energy=     -337.3172282835 GEMAX=        0.0000176743
 Energy and RMS force=     -337.3172282835        0.0006804344 after     25 LBFGS steps, step: 0.0600085038
 CPU time for CPMD call :    0 HOURS  1 MINUTES 58.54 SECONDS                    Energy=     -337.3172893639 GEMAX=        0.0000239434
 Energy and RMS force=     -337.3172893639        0.0003433151 after     26 LBFGS steps, step: 0.0115511897
 CPU time for CPMD call :    0 HOURS  1 MINUTES 58.71 SECONDS                    Energy=     -337.3173304627 GEMAX=        0.0000242999
 Energy and RMS force=     -337.3173304627        0.0002214606 after     27 LBFGS steps, step: 0.0118144839
 CPU time for CPMD call :    0 HOURS  2 MINUTES 31.69 SECONDS                    Energy=     -337.3173665091 GEMAX=        0.0000242621
 Energy and RMS force=     -337.3173665091        0.0003172984 after     28 LBFGS steps, step: 0.0240142365
 CPU time for CPMD call :    0 HOURS  2 MINUTES 35.91 SECONDS                    Energy=     -337.3173829008 GEMAX=        0.0000200857
 Energy and RMS force=     -337.3173829008        0.0002056757 after     29 LBFGS steps, step: 0.0197292959
 CPU time for CPMD call :    0 HOURS  1 MINUTES 29.07 SECONDS                    Energy=     -337.3173885836 GEMAX=        0.0000231461
 Energy and RMS force=     -337.3173885836        0.0000923530 after     30 LBFGS steps, step: 0.0028273657
 CPU time for CPMD call :    0 HOURS  1 MINUTES 23.44 SECONDS                    Energy=     -337.3173898813 GEMAX=        0.0000262651
 Energy and RMS force=     -337.3173898813        0.0001112522 after     31 LBFGS steps, step: 0.0020699126
 CPU time for CPMD call :    0 HOURS  2 MINUTES 30.58 SECONDS                    Energy=     -337.3173921667 GEMAX=        0.0000072899
 Energy and RMS force=     -337.3173921667        0.0001516612 after     32 LBFGS steps, step: 0.0058325636
 CPU time for CPMD call :    0 HOURS  2 MINUTES  4.82 SECONDS                    Energy=     -337.3173967792 GEMAX=        0.0000077614
 Energy and RMS force=     -337.3173967792        0.0001037642 after     33 LBFGS steps, step: 0.0048324071
 CPU time for CPMD call :    0 HOURS  1 MINUTES 29.98 SECONDS                    Energy=     -337.3173978087 GEMAX=        0.0000129594
 Energy and RMS force=     -337.3173978087        0.0001924330 after     34 LBFGS steps, step: 0.0048609977
 CPU time for CPMD call :    0 HOURS  1 MINUTES 31.82 SECONDS                    Energy=     -337.3173990547 GEMAX=        0.0000133002
 Energy and RMS force=     -337.3173990547        0.0001404087 after     35 LBFGS steps, step: 0.0032886205
 CPU time for CPMD call :    0 HOURS  0 MINUTES 56.33 SECONDS                    Energy=     -337.3173979387 GEMAX=        0.0000282132
 energy increased from     -337.3173990547 to  -337.3173979387 decreasing step to      0.00016688
 CPU time for CPMD call :    0 HOURS  1 MINUTES 19.47 SECONDS                    Energy=     -337.3173995544 GEMAX=        0.0000203519
 Energy and RMS force=     -337.3173995544        0.0001144269 after     36 LBFGS steps, step: 0.0001668810
 CPU time for CPMD call :    0 HOURS  5 MINUTES  8.46 SECONDS                    Energy=     -337.3148841669 GEMAX=        0.0000156363
 energy increased from     -337.3173995544 to  -337.3148841669 decreasing step to      0.01564447
 CPU time for CPMD call :    0 HOURS  4 MINUTES 36.03 SECONDS                    Energy=     -337.3173819342 GEMAX=        0.0000185152
 energy increased from     -337.3173995544 to  -337.3173819342 decreasing step to      0.00156445
 CPU time for CPMD call :    0 HOURS  2 MINUTES  8.58 SECONDS                    Energy=     -337.3173956737 GEMAX=        0.0000166413
 energy increased from     -337.3173995544 to  -337.3173956737 decreasing step to      0.00015644
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.73 SECONDS                    Energy=     -337.3173931669 GEMAX=        0.0000266396
 energy increased from     -337.3173995544 to  -337.3173931669 decreasing step to      0.00001564
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.54 SECONDS                    Energy=     -337.3173949205 GEMAX=        0.0000454159
 energy increased from     -337.3173995544 to  -337.3173949205 decreasing step to      0.00000156
 CPU time for CPMD call :    0 HOURS  1 MINUTES 54.31 SECONDS                    Energy=     -337.3173974060 GEMAX=        0.0000081360
 energy increased from     -337.3173995544 to  -337.3173974060 decreasing step to      0.00000016
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.16 SECONDS                    Energy=     -337.3173978139 GEMAX=        0.0000077538
 energy increased from     -337.3173995544 to  -337.3173978139 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.25 SECONDS                    Energy=     -337.3173981381 GEMAX=        0.0000076550
 energy increased from     -337.3173995544 to  -337.3173981381 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.74 SECONDS                    Energy=     -337.3173984013 GEMAX=        0.0000134409
 energy increased from     -337.3173995544 to  -337.3173984013 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 51.61 SECONDS                    Energy=     -337.3173986103 GEMAX=        0.0000234144
 energy increased from     -337.3173995544 to  -337.3173986103 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 56.92 SECONDS                    Energy=     -337.3173987717 GEMAX=        0.0000412831
 energy increased from     -337.3173995544 to  -337.3173987717 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 30.70 SECONDS                    Energy=     -337.3173989849 GEMAX=        0.0000059828
  in mylbfgs LBFGS step cannot find a lower energy try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 56.61 SECONDS                    Energy=     -337.3173991855 GEMAX=        0.0000107885
 energy increased from     -337.3173995544 to  -337.3173991855 decreasing step to      0.00000748
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.24 SECONDS                    Energy=     -337.3173992337 GEMAX=        0.0000190550
 energy increased from     -337.3173995544 to  -337.3173992337 decreasing step to      0.00000075
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.99 SECONDS                    Energy=     -337.3173993140 GEMAX=        0.0000338375
 energy increased from     -337.3173995544 to  -337.3173993140 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  1 MINUTES 24.82 SECONDS                    Energy=     -337.3173994284 GEMAX=        0.0000056028
 energy increased from     -337.3173995544 to  -337.3173994284 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.61 SECONDS                    Energy=     -337.3173995026 GEMAX=        0.0000100296
 energy increased from     -337.3173995544 to  -337.3173995026 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 48.81 SECONDS                    Energy=     -337.3173995608 GEMAX=        0.0000176544
 Energy and RMS force=     -337.3173995608        0.0000924635 after     37 LBFGS steps, step: 0.0000000007
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.70 SECONDS                    Energy=     -337.3173996219 GEMAX=        0.0000313194
 Energy and RMS force=     -337.3173996219        0.0000869122 after     38 LBFGS steps, step: 0.0000339669
 CPU time for CPMD call :    0 HOURS  2 MINUTES  1.13 SECONDS                    Energy=     -337.3173998213 GEMAX=        0.0000032985
 Energy and RMS force=     -337.3173998213        0.0000720187 after     39 LBFGS steps, step: 0.0002288148
 CPU time for CPMD call :    0 HOURS  1 MINUTES 29.95 SECONDS                    Energy=     -337.3174003001 GEMAX=        0.0000033798
 Energy and RMS force=     -337.3174003001        0.0000870800 after     40 LBFGS steps, step: 0.0011536656
 CPU time for CPMD call :    0 HOURS  1 MINUTES 39.24 SECONDS                    Energy=     -337.3174004185 GEMAX=        0.0000031338
 Energy and RMS force=     -337.3174004185        0.0000796027 after     41 LBFGS steps, step: 0.0006525827
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.34 SECONDS                    Energy=     -337.3174005464 GEMAX=        0.0000276007
 Energy and RMS force=     -337.3174005464        0.0001307885 after     42 LBFGS steps, step: 0.0005744560
 CPU time for CPMD call :    0 HOURS  2 MINUTES 53.92 SECONDS                    Energy=     -337.3172159848 GEMAX=        0.0000251493
 energy increased from     -337.3174005464 to  -337.3172159848 decreasing step to      0.00364207
 CPU time for CPMD call :    0 HOURS  2 MINUTES 45.04 SECONDS                    Energy=     -337.3173972729 GEMAX=        0.0000188064
 energy increased from     -337.3174005464 to  -337.3173972729 decreasing step to      0.00036421
 CPU time for CPMD call :    0 HOURS  1 MINUTES 22.08 SECONDS                    Energy=     -337.3173966487 GEMAX=        0.0000099657
 energy increased from     -337.3174005464 to  -337.3173966487 decreasing step to      0.00003642
*** number of parallel jobs reset to ****
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.91 SECONDS                    Energy=     -337.3173973506 GEMAX=        0.0000146940
 energy increased from     -337.3174005464 to  -337.3173973506 decreasing step to      0.00000364
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.68 SECONDS                    Energy=     -337.3173982395 GEMAX=        0.0000271016
 energy increased from     -337.3174005464 to  -337.3173982395 decreasing step to      0.00000036
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.42 SECONDS                    Energy=     -337.3173987753 GEMAX=        0.0000487566
 energy increased from     -337.3174005464 to  -337.3173987753 decreasing step to      0.00000004
 CPU time for CPMD call :    0 HOURS  0 MINUTES 55.62 SECONDS                    Energy=     -337.3173995529 GEMAX=        0.0000055764
 energy increased from     -337.3174005464 to  -337.3173995529 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.55 SECONDS                    Energy=     -337.3173998462 GEMAX=        0.0000051884
 energy increased from     -337.3174005464 to  -337.3173998462 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.42 SECONDS                    Energy=     -337.3174000627 GEMAX=        0.0000047619
 energy increased from     -337.3174005464 to  -337.3174000627 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.45 SECONDS                    Energy=     -337.3174002317 GEMAX=        0.0000044154
 energy increased from     -337.3174005464 to  -337.3174002317 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.72 SECONDS                    Energy=     -337.3174003654 GEMAX=        0.0000095950
 energy increased from     -337.3174005464 to  -337.3174003654 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.00 SECONDS                    Energy=     -337.3174004709 GEMAX=        0.0000167733
  in mylbfgs LBFGS step cannot find a lower energy try again
 CPU time for CPMD call :    0 HOURS  2 MINUTES 50.30 SECONDS                    Energy=     -337.3166916241 GEMAX=        0.0000270957
 energy increased from     -337.3174005464 to  -337.3166916241 decreasing step to      0.00701423
 CPU time for CPMD call :    0 HOURS  2 MINUTES 55.10 SECONDS                    Energy=     -337.3173925696 GEMAX=        0.0000250645
 energy increased from     -337.3174005464 to  -337.3173925696 decreasing step to      0.00070142
 CPU time for CPMD call :    0 HOURS  0 MINUTES 55.54 SECONDS                    Energy=     -337.3173917681 GEMAX=        0.0000156251
 energy increased from     -337.3174005464 to  -337.3173917681 decreasing step to      0.00007014
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.09 SECONDS                    Energy=     -337.3173924291 GEMAX=        0.0000245903
 energy increased from     -337.3174005464 to  -337.3173924291 decreasing step to      0.00000701
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.40 SECONDS                    Energy=     -337.3173939673 GEMAX=        0.0000280699
 energy increased from     -337.3174005464 to  -337.3173939673 decreasing step to      0.00000070
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.41 SECONDS                    Energy=     -337.3173948745 GEMAX=        0.0000475425
 energy increased from     -337.3174005464 to  -337.3173948745 decreasing step to      0.00000007
 CPU time for CPMD call :    0 HOURS  0 MINUTES 56.69 SECONDS                    Energy=     -337.3173966971 GEMAX=        0.0000105138
 energy increased from     -337.3174005464 to  -337.3173966971 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.41 SECONDS                    Energy=     -337.3173972746 GEMAX=        0.0000099301
 energy increased from     -337.3174005464 to  -337.3173972746 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 43.47 SECONDS                    Energy=     -337.3173977499 GEMAX=        0.0000126609
 energy increased from     -337.3174005464 to  -337.3173977499 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.70 SECONDS                    Energy=     -337.3173981450 GEMAX=        0.0000224193
 energy increased from     -337.3174005464 to  -337.3173981450 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.61 SECONDS                    Energy=     -337.3173984662 GEMAX=        0.0000398219
 energy increased from     -337.3174005464 to  -337.3173984662 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 48.98 SECONDS                    Energy=     -337.3173989559 GEMAX=        0.0000083657
  in mylbfgs LBFGS step cannot find a lower energy try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.71 SECONDS                    Energy=     -337.3173992303 GEMAX=        0.0000080473
 energy increased from     -337.3174005464 to  -337.3173992303 decreasing step to      0.00000616
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.78 SECONDS                    Energy=     -337.3173993938 GEMAX=        0.0000114876
 energy increased from     -337.3174005464 to  -337.3173993938 decreasing step to      0.00000062
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.55 SECONDS                    Energy=     -337.3173995617 GEMAX=        0.0000206109
 energy increased from     -337.3174005464 to  -337.3173995617 decreasing step to      0.00000006
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.64 SECONDS                    Energy=     -337.3173997016 GEMAX=        0.0000370699
 energy increased from     -337.3174005464 to  -337.3173997016 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 55.36 SECONDS                    Energy=     -337.3173999238 GEMAX=        0.0000064116
 energy increased from     -337.3174005464 to  -337.3173999238 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.47 SECONDS                    Energy=     -337.3174000397 GEMAX=        0.0000062898
 energy increased from     -337.3174005464 to  -337.3174000397 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.76 SECONDS                    Energy=     -337.3174001404 GEMAX=        0.0000076800
 energy increased from     -337.3174005464 to  -337.3174001404 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.93 SECONDS                    Energy=     -337.3174002281 GEMAX=        0.0000136033
 energy increased from     -337.3174005464 to  -337.3174002281 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.26 SECONDS                    Energy=     -337.3174003026 GEMAX=        0.0000241527
 energy increased from     -337.3174005464 to  -337.3174003026 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.87 SECONDS                    Energy=     -337.3174003598 GEMAX=        0.0000432861
 energy increased from     -337.3174005464 to  -337.3174003598 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 55.56 SECONDS                    Energy=     -337.3174004535 GEMAX=        0.0000047756
 energy increased from     -337.3174005464 to  -337.3174004535 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.56 SECONDS                    Energy=     -337.3174005139 GEMAX=        0.0000047035
  in mylbfgs LBFGS step cannot find a lower energy try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.37 SECONDS                    Energy=     -337.3174005668 GEMAX=        0.0000045400
 Energy and RMS force=     -337.3174005668        0.0000707546 after     43 LBFGS steps, step: 0.0000009693
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.57 SECONDS                    Energy=     -337.3174006934 GEMAX=        0.0000087242
 Energy and RMS force=     -337.3174006934        0.0000669728 after     44 LBFGS steps, step: 0.0001494692
 CPU time for CPMD call :    0 HOURS  1 MINUTES 28.82 SECONDS                    Energy=     -337.3174011564 GEMAX=        0.0000062023
 Energy and RMS force=     -337.3174011564        0.0001061232 after     45 LBFGS steps, step: 0.0014831437
 CPU time for CPMD call :    0 HOURS  3 MINUTES 59.75 SECONDS                    Energy=     -337.3094055058 GEMAX=        0.0000249082
 energy increased from     -337.3174011564 to  -337.3094055058 decreasing step to      0.02000000
 CPU time for CPMD call :    0 HOURS  2 MINUTES 54.44 SECONDS                    Energy=     -337.3173263731 GEMAX=        0.0000182300
 energy increased from     -337.3174011564 to  -337.3173263731 decreasing step to      0.00200000
 CPU time for CPMD call :    0 HOURS  1 MINUTES 33.38 SECONDS                    Energy=     -337.3173886879 GEMAX=        0.0000228439
 energy increased from     -337.3174011564 to  -337.3173886879 decreasing step to      0.00020000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 48.76 SECONDS                    Energy=     -337.3173909073 GEMAX=        0.0000208219
 energy increased from     -337.3174011564 to  -337.3173909073 decreasing step to      0.00002000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.80 SECONDS                    Energy=     -337.3173920628 GEMAX=        0.0000197768
 energy increased from     -337.3174011564 to  -337.3173920628 decreasing step to      0.00000200
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.28 SECONDS                    Energy=     -337.3173932140 GEMAX=        0.0000324806
 energy increased from     -337.3174011564 to  -337.3173932140 decreasing step to      0.00000020
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.13 SECONDS                    Energy=     -337.3173953407 GEMAX=        0.0000163129
 energy increased from     -337.3174011564 to  -337.3173953407 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.39 SECONDS                    Energy=     -337.3173959897 GEMAX=        0.0000155503
 energy increased from     -337.3174011564 to  -337.3173959897 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.89 SECONDS                    Energy=     -337.3173965537 GEMAX=        0.0000147619
 energy increased from     -337.3174011564 to  -337.3173965537 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.91 SECONDS                    Energy=     -337.3173970431 GEMAX=        0.0000236143
 energy increased from     -337.3174011564 to  -337.3173970431 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.59 SECONDS                    Energy=     -337.3173974606 GEMAX=        0.0000402653
  in mylbfgs LBFGS step cannot find a lower energy try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.73 SECONDS                    Energy=     -337.3173988934 GEMAX=        0.0000178611
 energy increased from     -337.3174011564 to  -337.3173988934 decreasing step to      0.00013003
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.12 SECONDS                    Energy=     -337.3173980150 GEMAX=        0.0000326309
 energy increased from     -337.3174011564 to  -337.3173980150 decreasing step to      0.00001300
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.66 SECONDS                    Energy=     -337.3173992606 GEMAX=        0.0000158754
 energy increased from     -337.3174011564 to  -337.3173992606 decreasing step to      0.00000130
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.38 SECONDS                    Energy=     -337.3173994725 GEMAX=        0.0000285208
 energy increased from     -337.3174011564 to  -337.3173994725 decreasing step to      0.00000013
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.03 SECONDS                    Energy=     -337.3173996497 GEMAX=        0.0000507353
 energy increased from     -337.3174011564 to  -337.3173996497 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 57.10 SECONDS                    Energy=     -337.3173999362 GEMAX=        0.0000083306
 energy increased from     -337.3174011564 to  -337.3173999362 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.81 SECONDS                    Energy=     -337.3174000908 GEMAX=        0.0000080339
 energy increased from     -337.3174011564 to  -337.3174000908 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.58 SECONDS                    Energy=     -337.3174002273 GEMAX=        0.0000076953
 energy increased from     -337.3174011564 to  -337.3174002273 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.48 SECONDS                    Energy=     -337.3174003501 GEMAX=        0.0000125555
 energy increased from     -337.3174011564 to  -337.3174003501 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.80 SECONDS                    Energy=     -337.3174004586 GEMAX=        0.0000223876
 energy increased from     -337.3174011564 to  -337.3174004586 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.76 SECONDS                    Energy=     -337.3174005513 GEMAX=        0.0000398886
 energy increased from     -337.3174011564 to  -337.3174005513 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.65 SECONDS                    Energy=     -337.3174007054 GEMAX=        0.0000061000
  in mylbfgs LBFGS step cannot find a lower energy try again
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.67 SECONDS                    Energy=     -337.3174007913 GEMAX=        0.0000060050
 energy increased from     -337.3174011564 to  -337.3174007913 decreasing step to      0.00000155
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.47 SECONDS                    Energy=     -337.3174008636 GEMAX=        0.0000061147
 energy increased from     -337.3174011564 to  -337.3174008636 decreasing step to      0.00000015
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.11 SECONDS                    Energy=     -337.3174009324 GEMAX=        0.0000086056
 energy increased from     -337.3174011564 to  -337.3174009324 decreasing step to      0.00000002
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.34 SECONDS                    Energy=     -337.3174009942 GEMAX=        0.0000152819
 energy increased from     -337.3174011564 to  -337.3174009942 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.40 SECONDS                    Energy=     -337.3174010484 GEMAX=        0.0000271387
 energy increased from     -337.3174011564 to  -337.3174010484 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.01 SECONDS                    Energy=     -337.3174010918 GEMAX=        0.0000481853
 energy increased from     -337.3174011564 to  -337.3174010918 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  2.00 SECONDS                    Energy=     -337.3174011747 GEMAX=        0.0000045453
 Energy and RMS force=     -337.3174011747        0.0000793965 after     46 LBFGS steps, step: 0.0000000000
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.96 SECONDS                    Energy=     -337.3174012208 GEMAX=        0.0000042917
 Energy and RMS force=     -337.3174012208        0.0000789762 after     47 LBFGS steps, step: 0.0000001135
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.73 SECONDS                    Energy=     -337.3174012635 GEMAX=        0.0000041520
 Energy and RMS force=     -337.3174012635        0.0000779318 after     48 LBFGS steps, step: 0.0000016092
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.66 SECONDS                    Energy=     -337.3174013540 GEMAX=        0.0000064939
 Energy and RMS force=     -337.3174013540        0.0000684832 after     49 LBFGS steps, step: 0.0000531547
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.35 SECONDS                    Energy=     -337.3174016046 GEMAX=        0.0000115591
 Energy and RMS force=     -337.3174016046        0.0000474232 after     50 LBFGS steps, step: 0.0002965659
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.02 SECONDS                    Energy=     -337.3174018073 GEMAX=        0.0000204971
 Energy and RMS force=     -337.3174018073        0.0000298664 after     51 LBFGS steps, step: 0.0002883175
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.13 SECONDS                    Energy=     -337.3174017822 GEMAX=        0.0000371310
 energy increased from     -337.3174018073 to  -337.3174017822 decreasing step to      0.00006045
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.35 SECONDS                    Energy=     -337.3174019661 GEMAX=        0.0000174332
 Energy and RMS force=     -337.3174019661        0.0000715122 after     52 LBFGS steps, step: 0.0000604505
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.89 SECONDS                    Energy=     -337.3174019942 GEMAX=        0.0000310895
 Energy and RMS force=     -337.3174019942        0.0000609950 after     53 LBFGS steps, step: 0.0000000921
 CPU time for CPMD call :    0 HOURS  1 MINUTES  0.33 SECONDS                    Energy=     -337.3174020265 GEMAX=        0.0000027788
 Energy and RMS force=     -337.3174020265        0.0000579998 after     54 LBFGS steps, step: 0.0000003680
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.69 SECONDS                    Energy=     -337.3174020491 GEMAX=        0.0000028170
 Energy and RMS force=     -337.3174020491        0.0000539073 after     55 LBFGS steps, step: 0.0000027344
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.40 SECONDS                    Energy=     -337.3174020855 GEMAX=        0.0000027030
 Energy and RMS force=     -337.3174020855        0.0000477557 after     56 LBFGS steps, step: 0.0000294344
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.27 SECONDS                    Energy=     -337.3174022132 GEMAX=        0.0000045825
 Energy and RMS force=     -337.3174022132        0.0000384809 after     57 LBFGS steps, step: 0.0002071171
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.84 SECONDS                    Energy=     -337.3174018753 GEMAX=        0.0000156543
 energy increased from     -337.3174022132 to  -337.3174018753 decreasing step to      0.00010989
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.04 SECONDS                    Energy=     -337.3174022539 GEMAX=        0.0000080007
 Energy and RMS force=     -337.3174022539        0.0000916490 after     58 LBFGS steps, step: 0.0001098950
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.93 SECONDS                    Energy=     -337.3174023109 GEMAX=        0.0000138508
 Energy and RMS force=     -337.3174023109        0.0000702671 after     59 LBFGS steps, step: 0.0000001512
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.75 SECONDS                    Energy=     -337.3174023138 GEMAX=        0.0000248784
 Energy and RMS force=     -337.3174023138        0.0000674383 after     60 LBFGS steps, step: 0.0000001061
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.96 SECONDS                    Energy=     -337.3174023031 GEMAX=        0.0000437622
 energy increased from     -337.3174023138 to  -337.3174023031 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.41 SECONDS                    Energy=     -337.3174023720 GEMAX=        0.0000017607
 Energy and RMS force=     -337.3174023720        0.0000547504 after     61 LBFGS steps, step: 0.0000000056
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.75 SECONDS                    Energy=     -337.3174023831 GEMAX=        0.0000025633
 Energy and RMS force=     -337.3174023831        0.0000493569 after     62 LBFGS steps, step: 0.0000000061
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.02 SECONDS                    Energy=     -337.3174023907 GEMAX=        0.0000045298
 Energy and RMS force=     -337.3174023907        0.0000485225 after     63 LBFGS steps, step: 0.0000000290
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.16 SECONDS                    Energy=     -337.3174023982 GEMAX=        0.0000080603
 Energy and RMS force=     -337.3174023982        0.0000472749 after     64 LBFGS steps, step: 0.0000016475
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.35 SECONDS                    Energy=     -337.3174024439 GEMAX=        0.0000142003
 Energy and RMS force=     -337.3174024439        0.0000387127 after     65 LBFGS steps, step: 0.0000699053
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.42 SECONDS                    Energy=     -337.3174025454 GEMAX=        0.0000251988
 Energy and RMS force=     -337.3174025454        0.0000444116 after     66 LBFGS steps, step: 0.0004200318
 CPU time for CPMD call :    0 HOURS  1 MINUTES  4.26 SECONDS                    Energy=     -337.3174032524 GEMAX=        0.0000309419
 Energy and RMS force=     -337.3174032524        0.0001398857 after     67 LBFGS steps, step: 0.0036164372
 CPU time for CPMD call :    0 HOURS  1 MINUTES 19.50 SECONDS                    Energy=     -337.3174031092 GEMAX=        0.0000117506
 energy increased from     -337.3174032524 to  -337.3174031092 decreasing step to      0.00027502
 CPU time for CPMD call :    0 HOURS  0 MINUTES 59.83 SECONDS                    Energy=     -337.3174036646 GEMAX=        0.0000178343
 Energy and RMS force=     -337.3174036646        0.0000801067 after     68 LBFGS steps, step: 0.0002750184
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.04 SECONDS                    Energy=     -337.3174036200 GEMAX=        0.0000316714
 energy increased from     -337.3174036646 to  -337.3174036200 decreasing step to      0.00004162
 CPU time for CPMD call :    0 HOURS  0 MINUTES 48.29 SECONDS                    Energy=     -337.3174038503 GEMAX=        0.0000120782
 Energy and RMS force=     -337.3174038503        0.0000462028 after     69 LBFGS steps, step: 0.0000416166
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.23 SECONDS                    Energy=     -337.3174038974 GEMAX=        0.0000217473
 Energy and RMS force=     -337.3174038974        0.0000360081 after     70 LBFGS steps, step: 0.0000796458
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.70 SECONDS                    Energy=     -337.3174039008 GEMAX=        0.0000389051
 Energy and RMS force=     -337.3174039008        0.0000466195 after     71 LBFGS steps, step: 0.0002472756
 CPU time for CPMD call :    0 HOURS  1 MINUTES  3.66 SECONDS                    Energy=     -337.3174025831 GEMAX=        0.0000258635
 energy increased from     -337.3174039008 to  -337.3174025831 decreasing step to      0.00027538
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.31 SECONDS                    Energy=     -337.3174038420 GEMAX=        0.0000170092
 energy increased from     -337.3174039008 to  -337.3174038420 decreasing step to      0.00002754
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.60 SECONDS                    Energy=     -337.3174038266 GEMAX=        0.0000291445
 energy increased from     -337.3174039008 to  -337.3174038266 decreasing step to      0.00000275
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.92 SECONDS                    Energy=     -337.3174038983 GEMAX=        0.0000500961
 energy increased from     -337.3174039008 to  -337.3174038983 decreasing step to      0.00000028
 CPU time for CPMD call :    0 HOURS  0 MINUTES 54.61 SECONDS                    Energy=     -337.3174039879 GEMAX=        0.0000018369
 Energy and RMS force=     -337.3174039879        0.0000485842 after     72 LBFGS steps, step: 0.0000002754
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.91 SECONDS                    Energy=     -337.3174031343 GEMAX=        0.0000448952
 energy increased from     -337.3174039879 to  -337.3174031343 decreasing step to      0.00006028
 CPU time for CPMD call :    0 HOURS  0 MINUTES 57.46 SECONDS                    Energy=     -337.3174040052 GEMAX=        0.0000021041
 Energy and RMS force=     -337.3174040052        0.0000541814 after     73 LBFGS steps, step: 0.0000602820
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.52 SECONDS                    Energy=     -337.3174040231 GEMAX=        0.0000031952
 Energy and RMS force=     -337.3174040231        0.0000403753 after     74 LBFGS steps, step: 0.0000000528
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.90 SECONDS                    Energy=     -337.3174040244 GEMAX=        0.0000053840
 Energy and RMS force=     -337.3174040244        0.0000369865 after     75 LBFGS steps, step: 0.0000000686
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.65 SECONDS                    Energy=     -337.3174040227 GEMAX=        0.0000091016
 energy increased from     -337.3174040244 to  -337.3174040227 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.09 SECONDS                    Energy=     -337.3174040173 GEMAX=        0.0000153672
 energy increased from     -337.3174040244 to  -337.3174040173 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.10 SECONDS                    Energy=     -337.3174040038 GEMAX=        0.0000260244
 energy increased from     -337.3174040244 to  -337.3174040038 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.56 SECONDS                    Energy=     -337.3174039694 GEMAX=        0.0000440863
 energy increased from     -337.3174040244 to  -337.3174039694 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  1.79 SECONDS                    Energy=     -337.3174040317 GEMAX=        0.0000005770
 Energy and RMS force=     -337.3174040317        0.0000352045 after     76 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.95 SECONDS                    Energy=     -337.3174040334 GEMAX=        0.0000010164
 Energy and RMS force=     -337.3174040334        0.0000343191 after     77 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.08 SECONDS                    Energy=     -337.3174040343 GEMAX=        0.0000017366
 Energy and RMS force=     -337.3174040343        0.0000341720 after     78 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.37 SECONDS                    Energy=     -337.3174040350 GEMAX=        0.0000030023
 Energy and RMS force=     -337.3174040350        0.0000340674 after     79 LBFGS steps, step: 0.0000000193
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.99 SECONDS                    Energy=     -337.3174040353 GEMAX=        0.0000051859
 Energy and RMS force=     -337.3174040353        0.0000341152 after     80 LBFGS steps, step: 0.0000000209
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.27 SECONDS                    Energy=     -337.3174040349 GEMAX=        0.0000089281
 energy increased from     -337.3174040353 to  -337.3174040349 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.45 SECONDS                    Energy=     -337.3174040328 GEMAX=        0.0000158306
 energy increased from     -337.3174040353 to  -337.3174040328 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.37 SECONDS                    Energy=     -337.3174040261 GEMAX=        0.0000283831
 energy increased from     -337.3174040353 to  -337.3174040261 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.22 SECONDS                    Energy=     -337.3174040063 GEMAX=        0.0000507834
 energy increased from     -337.3174040353 to  -337.3174040063 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 52.79 SECONDS                    Energy=     -337.3174040370 GEMAX=        0.0000006180
 Energy and RMS force=     -337.3174040370        0.0000341722 after     81 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.32 SECONDS                    Energy=     -337.3174040377 GEMAX=        0.0000011291
 Energy and RMS force=     -337.3174040377        0.0000340166 after     82 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.71 SECONDS                    Energy=     -337.3174040381 GEMAX=        0.0000020017
 Energy and RMS force=     -337.3174040381        0.0000340070 after     83 LBFGS steps, step: 0.0000000004
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.39 SECONDS                    Energy=     -337.3174040384 GEMAX=        0.0000035553
 Energy and RMS force=     -337.3174040384        0.0000340299 after     84 LBFGS steps, step: 0.0000000018
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.56 SECONDS                    Energy=     -337.3174040384 GEMAX=        0.0000063191
 Energy and RMS force=     -337.3174040384        0.0000340337 after     85 LBFGS steps, step: 0.0000000208
 CPU time for CPMD call :    0 HOURS  0 MINUTES 35.68 SECONDS                    Energy=     -337.3174040379 GEMAX=        0.0000112342
 energy increased from     -337.3174040384 to  -337.3174040379 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.67 SECONDS                    Energy=     -337.3174040358 GEMAX=        0.0000198057
 energy increased from     -337.3174040384 to  -337.3174040358 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.14 SECONDS                    Energy=     -337.3174040300 GEMAX=        0.0000353263
 energy increased from     -337.3174040384 to  -337.3174040300 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  7.57 SECONDS                    Energy=     -337.3174040395 GEMAX=        0.0000006447
 Energy and RMS force=     -337.3174040395        0.0000340839 after     86 LBFGS steps, step: 0.0000000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 39.49 SECONDS                    Energy=     -337.3174040399 GEMAX=        0.0000011190
 Energy and RMS force=     -337.3174040399        0.0000340174 after     87 LBFGS steps, step: 0.0000000014
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.28 SECONDS                    Energy=     -337.3174040402 GEMAX=        0.0000019886
 Energy and RMS force=     -337.3174040402        0.0000340129 after     88 LBFGS steps, step: 0.0000000122
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.37 SECONDS                    Energy=     -337.3174040404 GEMAX=        0.0000035356
 Energy and RMS force=     -337.3174040404        0.0000340102 after     89 LBFGS steps, step: 0.0000000422
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.60 SECONDS                    Energy=     -337.3174038912 GEMAX=        0.0000101394
 energy increased from     -337.3174040404 to  -337.3174038912 decreasing step to      0.00009112
 CPU time for CPMD call :    0 HOURS  0 MINUTES 47.13 SECONDS                    Energy=     -337.3174032567 GEMAX=        0.0000173449
 energy increased from     -337.3174040404 to  -337.3174032567 decreasing step to      0.00000911
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.51 SECONDS                    Energy=     -337.3174034862 GEMAX=        0.0000212029
 energy increased from     -337.3174040404 to  -337.3174034862 decreasing step to      0.00000091
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.53 SECONDS                    Energy=     -337.3174034557 GEMAX=        0.0000364803
 energy increased from     -337.3174040404 to  -337.3174034557 decreasing step to      0.00000009
 CPU time for CPMD call :    0 HOURS  0 MINUTES 53.11 SECONDS                    Energy=     -337.3174040307 GEMAX=        0.0000006493
 energy increased from     -337.3174040404 to  -337.3174040307 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.96 SECONDS                    Energy=     -337.3174040399 GEMAX=        0.0000011246
 energy increased from     -337.3174040404 to  -337.3174040399 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.31 SECONDS                    Energy=     -337.3174040409 GEMAX=        0.0000019617
 Energy and RMS force=     -337.3174040409        0.0000384725 after     90 LBFGS steps, step: 0.0000000009
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  0 MINUTES 41.32 SECONDS                    Energy=     -337.3174040411 GEMAX=        0.0000035151
 Energy and RMS force=     -337.3174040411        0.0000348658 after     91 LBFGS steps, step: 0.0000000266
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.35 SECONDS                    Energy=     -337.3174040407 GEMAX=        0.0000063074
 energy increased from     -337.3174040411 to  -337.3174040407 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.53 SECONDS                    Energy=     -337.3174040393 GEMAX=        0.0000113196
 energy increased from     -337.3174040411 to  -337.3174040393 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.94 SECONDS                    Energy=     -337.3174040357 GEMAX=        0.0000203411
 energy increased from     -337.3174040411 to  -337.3174040357 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.10 SECONDS                    Energy=     -337.3174040267 GEMAX=        0.0000364668
 energy increased from     -337.3174040411 to  -337.3174040267 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.48 SECONDS                    Energy=     -337.3174040424 GEMAX=        0.0000011623
 Energy and RMS force=     -337.3174040424        0.0000357748 after     92 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.26 SECONDS                    Energy=     -337.3174040427 GEMAX=        0.0000020742
 Energy and RMS force=     -337.3174040427        0.0000351791 after     93 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 28.86 SECONDS                    Energy=     -337.3174040427 GEMAX=        0.0000037086
 Energy and RMS force=     -337.3174040427        0.0000351198 after     94 LBFGS steps, step: 0.0000000006
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.61 SECONDS                    Energy=     -337.3174040426 GEMAX=        0.0000066222
 energy increased from     -337.3174040427 to  -337.3174040426 decreasing step to      0.00000001
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.27 SECONDS                    Energy=     -337.3174040422 GEMAX=        0.0000118166
 energy increased from     -337.3174040427 to  -337.3174040422 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.82 SECONDS                    Energy=     -337.3174040409 GEMAX=        0.0000211070
 energy increased from     -337.3174040427 to  -337.3174040409 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 38.49 SECONDS                    Energy=     -337.3174040370 GEMAX=        0.0000377252
 energy increased from     -337.3174040427 to  -337.3174040370 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 55.78 SECONDS                    Energy=     -337.3174040430 GEMAX=        0.0000003751
 Energy and RMS force=     -337.3174040430        0.0000350760 after     95 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.36 SECONDS                    Energy=     -337.3174040432 GEMAX=        0.0000006436
 Energy and RMS force=     -337.3174040432        0.0000346407 after     96 LBFGS steps, step: 0.0000000146
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.94 SECONDS                    Energy=     -337.3174040438 GEMAX=        0.0000011357
 Energy and RMS force=     -337.3174040438        0.0000342130 after     97 LBFGS steps, step: 0.0000012615
 CPU time for CPMD call :    0 HOURS  0 MINUTES 31.45 SECONDS                    Energy=     -337.3174040789 GEMAX=        0.0000032948
 Energy and RMS force=     -337.3174040789        0.0000347673 after     98 LBFGS steps, step: 0.0001099526
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.47 SECONDS                    Energy=     -337.3174040816 GEMAX=        0.0000038567
 Energy and RMS force=     -337.3174040816        0.0000311006 after     99 LBFGS steps, step: 0.0000000218
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.62 SECONDS                    Energy=     -337.3174040795 GEMAX=        0.0000059437
 energy increased from     -337.3174040816 to  -337.3174040795 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 37.52 SECONDS                    Energy=     -337.3174040753 GEMAX=        0.0000105483
 energy increased from     -337.3174040816 to  -337.3174040753 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.09 SECONDS                    Energy=     -337.3174040690 GEMAX=        0.0000188269
 energy increased from     -337.3174040816 to  -337.3174040690 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 29.73 SECONDS                    Energy=     -337.3174040601 GEMAX=        0.0000336547
 energy increased from     -337.3174040816 to  -337.3174040601 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 49.26 SECONDS                    Energy=     -337.3174040903 GEMAX=        0.0000014748
 Energy and RMS force=     -337.3174040903        0.0000309697 after    100 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 42.74 SECONDS                    Energy=     -337.3174040911 GEMAX=        0.0000026519
 Energy and RMS force=     -337.3174040911        0.0000317453 after    101 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 32.71 SECONDS                    Energy=     -337.3174040911 GEMAX=        0.0000046925
 Energy and RMS force=     -337.3174040911        0.0000323163 after    102 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 44.35 SECONDS                    Energy=     -337.3174040909 GEMAX=        0.0000083906
 energy increased from     -337.3174040911 to  -337.3174040909 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 33.30 SECONDS                    Energy=     -337.3174040901 GEMAX=        0.0000149310
 energy increased from     -337.3174040911 to  -337.3174040901 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.99 SECONDS                    Energy=     -337.3174040875 GEMAX=        0.0000265905
 energy increased from     -337.3174040911 to  -337.3174040875 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.11 SECONDS                    Energy=     -337.3174040798 GEMAX=        0.0000473872
 energy increased from     -337.3174040911 to  -337.3174040798 decreasing step to      0.00000000
 CPU time for CPMD call :    0 HOURS  1 MINUTES  6.48 SECONDS                    Energy=     -337.3174040916 GEMAX=        0.0000005381
 Energy and RMS force=     -337.3174040916        0.0000320167 after    103 LBFGS steps, step: 0.0000000000
 CPU time for CPMD call :    0 HOURS  0 MINUTES 34.28 SECONDS                    Energy=     -337.3174040921 GEMAX=        0.0000009653
 Energy and RMS force=     -337.3174040921        0.0000324663 after    104 LBFGS steps, step: 0.0000009185
 Search direction has positive projection onto gradient - resetting
 CPU time for CPMD call :    0 HOURS  0 MINUTES 36.89 SECONDS                    Energy=     -337.3174040921 GEMAX=        0.0000017282
 Energy and RMS force=     -337.3174040921        0.0000325468 after    105 LBFGS steps, step: 0.0000000190
 CPU time for CPMD call :    0 HOURS  0 MINUTES 30.55 SECONDS                    Energy=     -337.3174040922 GEMAX=        0.0000030589
 Energy and RMS force=     -337.3174040922        0.0000323389 after    106 LBFGS steps, step: 0.0000003050
 CPU time for CPMD call :    0 HOURS  0 MINUTES 40.84 SECONDS                    Energy=     -337.3174041046 GEMAX=        0.0000053977
 Energy and RMS force=     -337.3174041046        0.0000288180 after    107 LBFGS steps, step: 0.0000302626
 CPU time for CPMD call :    0 HOURS  0 MINUTES 58.89 SECONDS                    Energy=     -337.3174041592 GEMAX=        0.0000098870
 Energy and RMS force=     -337.3174041592        0.0000242983 after    108 LBFGS steps, step: 0.0001722895
 CPU time for CPMD call :    0 HOURS  0 MINUTES 50.77 SECONDS                    Energy=     -337.3174042014 GEMAX=        0.0000178177
 Energy and RMS force=     -337.3174042014        0.0000172108 after    109 LBFGS steps, step: 0.0001490219

                           **** CONVERGED ****

Number of energy calls=                                1
Number of energy+gradient calls=                     237
Number of energy+gradient+second derivative calls=     1
