
 OPTIM version , Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

getparams> OPTIM is running on host name
maria
 getparams> Number of atoms (or variables)  determined as     38
 getparams> Number of optimisation degrees of freedom    114
 keyword> Distance tolerance for distinguishing atoms in the same orbit=        0.06000
 keyword> Maximum number of secondary sets in perm.allow file=  5
 keyword> Number of groups of permutable atoms=     1
 keyword> group      1 contains     38 atoms with      0 additional atom sets:
     1     2     3     4     5     6     7     8     9    10    11    12    13    14    15    16    17    18    19    20    21    22
    23    24    25    26    27    28    29    30    31    32    33    34    35    36    37    38  
 fetchz> Hybrid EF/BFGS transition state search, maximum steps=   200
         maximum tangent space steps=  20 or  200 when overlap is better than     0.999900
 fetchz> Initial maximum for EF uphill step=     0.10000000
 fetchz> Maximum value for maximum allowed EF uphill steps=     0.30000000
 fetchz> Minimum value for maximum allowed EF uphill steps=     0.01000000
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> No Hessian: Rayleigh-Ritz max steps=1000 RMS <       0.0005 and |% change|<    0.10E-02
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2

 fetchz> Coordinates of second point read from file finish
 fetchz>  114 Cartesian coordinates will be optimised for   38 Lennard-Jones+Axilrod-Teller atoms
 fetchz> Axilrod-Teller Z*=  0.00000000

 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Pathways will be calculated saving    100 frames on each side
 fetchz> Best pathway will be printed to path.info
 fetchz> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times       0.0000
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps=   60000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-03
 fetchz> Number of updates in LBFGS=     1500
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in neb=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.1000
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> pushoff from ts determined by golden section search in the range zero to +/-     0.1000000000    
         Maximum golden ratio iterations        100 step size convergence     0.1000000000E-02


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -173.9284266     RMS force=    0.6025238792E-08
 OPTIM> Final energy  =    -173.2523784     RMS force=    0.7462744089E-08
 minpermdist> initial energy for structure A=                  -173.252378415649929 RMS=        0.000000007462744
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     3.148581627    
 minpermdist> final   energy for structure A=                  -173.252378415649986 RMS=        0.000000007462752
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 KeyConnect> Maximum cycles = 1, maximum images = 10
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 2.00, iteration density = 20.00
 KeyNEB> Initial and final NEB force constants     1.000000000        1.000000000     factor=    1.000000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 25 iterations
 KeyNEB> Verbose printing is on
 KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI"
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Verbose printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 21 images and 2000 iterations in the first NEB run
 KeyConnect> Verbose printing is on
 KeyDecide> Cost function in Dijkstra algorithm is Exp[D]

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     23.303    
 decide> The unconnected minima in the chain and their distances are:
     2        3.15     1 
 
 minpermdist> initial energy for structure A=                  -173.252378415649986 RMS=        0.000000007462752
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     3.148581627    
 minpermdist> final   energy for structure A=                  -173.252378415649929 RMS=        0.000000007462757
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 2000-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #1)  ...
 tryconnect> Setting DNEB convergence RMS condition to     0.1000000000E-02 for first run
 newneb> Number of atoms or variables =           38
 KeyNEB> Initial and final NEB force constants     1.000000000        1.000000000     factor=    1.000000000    
 KeyNEB> Using 21 images
 KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 25 iterations
 KeyNEB> Verbose printing is on
 KeyNEB> Evolution of AvDev, E, Rms and S will be saved to files "AvDevofI", "EofI", "RmsofI" and "SofI"
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Verbose printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Number of iterations: min, max = 0, 2000
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent

 rwg> NEB coordinates were saved to xyz file "neb.0.xyz"
                  Iter   Energy per image      RMS Force       Av.Dev    Path     Step length/images      k(1)
 writeprofile> NEB profile was saved to file "neb.EofS.0"
 nebbfgs> steps:      1    -160.0359338         4.489387496        0.27%  3.17             0.21545E-01        1.0000    
 nebbfgs> steps:      2    -162.9708333         2.550633000        0.66%  3.22             0.20938E-01        1.0000    
 nebbfgs> steps:      3    -164.7219427         1.548460479        1.17%  3.32             0.28477E-01        1.0000    
 nebbfgs> steps:      4    -165.2387122         1.308917456        1.39%  3.42             0.21235E-01        1.0000    
 nebbfgs> Decreasing DNEB force constant to     0.9708737864    
 nebbfgs> steps:      5    -165.5593157        0.9561394618        1.81%  3.46             0.10372E-01       0.97087    
 nebbfgs> steps:      6    -166.0106007         1.015297415        3.45%  3.58             0.23182E-01       0.97087    
 nebbfgs> steps:      7    -166.2882062         1.223786066        5.72%  3.73             0.24170E-01       0.97087    
 nebbfgs> steps:      8    -166.5523472        0.9544740665        7.33%  3.82             0.18161E-01       0.97087    
 nebbfgs> steps:      9    -166.7379331        0.6605767262        7.36%  3.82             0.87663E-02       0.97087    
 nebbfgs> Increasing DNEB force constant to      1.000000000    
 nebbfgs> steps:     10    -166.8691292        0.6026168025        7.72%  3.90             0.98448E-02        1.0000    
 nebbfgs> steps:     11    -167.0590237        0.8333444786        8.06%  4.20             0.26737E-01        1.0000    
 nebbfgs> steps:     12    -167.1394226         1.390499012        7.72%  4.53             0.25306E-01        1.0000    
 nebbfgs> steps:     13    -167.3615927        0.6573455404        7.74%  4.43             0.73069E-02        1.0000    
 nebbfgs> steps:     14    -167.4765450        0.5739561177        7.87%  4.48             0.72949E-02        1.0000    
 nebbfgs> Increasing DNEB force constant to      1.030000000    
 nebbfgs> steps:     15    -167.6446373        0.7470385387        8.12%  4.63             0.15204E-01        1.0300    
 nebbfgs> steps:     16    -167.8600360         1.083549307        9.32%  4.90             0.23459E-01        1.0300    
 nebbfgs> steps:     17    -168.0257928         1.113621515       11.37%  5.24             0.23473E-01        1.0300    
 nebbfgs> steps:     18    -168.2437683        0.6601581358       11.63%  5.14             0.83237E-02        1.0300    
 nebbfgs> steps:     19    -168.4363410        0.5961424473       12.59%  5.23             0.12423E-01        1.0300    
 nebbfgs> Increasing DNEB force constant to      1.060900000    
 nebbfgs> steps:     20    -168.6282857        0.8504161144       15.11%  5.53             0.19778E-01        1.0609    
 nebbfgs> steps:     21    -168.7885576        0.7058021913       16.35%  5.69             0.14163E-01        1.0609    
 nebbfgs> steps:     22    -168.8986059        0.5493896162       16.94%  5.71             0.73188E-02        1.0609    
 nebbfgs> steps:     23    -169.0004698        0.4206775181       17.72%  5.79             0.75175E-02        1.0609    
 nebbfgs> steps:     24    -169.1275117        0.4927095535       19.69%  6.08             0.15805E-01        1.0609    
 nebbfgs> Increasing DNEB force constant to      1.092727000    
 nebbfgs> steps:     25    -169.2131930        0.7450366439       21.18%  6.38             0.14956E-01        1.0927    
 writeprofile> NEB profile was saved to file "neb.EofS.25"
 nebbfgs> steps:     26    -169.2950897        0.4259342310       21.68%  6.38             0.41569E-02        1.0927    
 nebbfgs> steps:     27    -169.3758406        0.3702727236       22.53%  6.44             0.78081E-02        1.0927    
 nebbfgs> steps:     28    -169.4629814        0.4712296366       23.75%  6.66             0.11059E-01        1.0927    
 nebbfgs> steps:     29    -169.5950350        0.7033382330       27.89%  7.37             0.26042E-01        1.0927    
 nebbfgs> Increasing DNEB force constant to      1.125508810    
 nebbfgs> steps:     30    -169.6974568        0.5321564060       29.65%  7.50             0.77791E-02        1.1255    
 nebbfgs> steps:     31    -169.7654506        0.3912206577       30.58%  7.42             0.57335E-02        1.1255    
 nebbfgs> steps:     32    -169.8601287        0.4036623648       33.49%  7.65             0.11444E-01        1.1255    
 nebbfgs> steps:     33    -169.9599424        0.6112527998       37.73%  8.16             0.18793E-01        1.1255    
 nebbfgs> steps:     34    -170.0298729        0.3778112899       38.75%  8.18             0.45054E-02        1.1255    
 nebbfgs> Increasing DNEB force constant to      1.159274074    
 nebbfgs> steps:     35    -170.0930150        0.3532772908       39.78%  8.11             0.67464E-02        1.1593    
 nebbfgs> steps:     36    -170.1684719        0.4217332203       42.06%  8.27             0.10090E-01        1.1593    
 nebbfgs> steps:     37    -170.2644136        0.4512415592       43.33%  8.74             0.15925E-01        1.1593    
 nebbfgs> steps:     38    -170.3304092        0.3775347556       43.74%  8.89             0.65461E-02        1.1593    
 nebbfgs> steps:     39    -170.3905532        0.3186564718       44.18%  8.92             0.67964E-02        1.1593    
 nebbfgs> Increasing DNEB force constant to      1.194052297    
 nebbfgs> steps:     40    -170.4523639        0.4069772640       44.33%  9.05             0.95487E-02        1.1941    
 nebbfgs> steps:     41    -170.5154018        0.3570298396       44.28%  9.23             0.10048E-01        1.1941    
 nebbfgs> steps:     42    -170.5513311        0.2829983863       44.67%  9.19             0.46400E-02        1.1941    
 nebbfgs> steps:     43    -170.5747358        0.2417022847       45.21%  9.11             0.49787E-02        1.1941    
 nebbfgs> steps:     44    -170.5981722        0.2170814550       45.20%  9.11             0.44086E-02        1.1941    
 nebbfgs> Increasing DNEB force constant to      1.229873865    
 nebbfgs> steps:     45    -170.6286701        0.2082581481       44.55%  9.19             0.62425E-02        1.2299    
 nebbfgs> steps:     46    -170.6535609        0.2637868012       44.15%  9.29             0.66253E-02        1.2299    
 nebbfgs> steps:     47    -170.6728263        0.2032234829       44.36%  9.36             0.44846E-02        1.2299    
 nebbfgs> steps:     48    -170.7010009        0.2623105973       44.97%  9.57             0.10721E-01        1.2299    
 nebbfgs> steps:     49    -170.7177938        0.3338984635       45.81%  9.60             0.46473E-02        1.2299    
 nebbfgs> Increasing DNEB force constant to      1.266770081    
 nebbfgs> steps:     50    -170.7360775        0.2461863148       46.71%  9.55             0.35074E-02        1.2668    
 writeprofile> NEB profile was saved to file "neb.EofS.50"
 nebbfgs> steps:     51    -170.7609624        0.3099511876       48.11%  9.66             0.95907E-02        1.2668    
 nebbfgs> steps:     52    -170.7746420        0.2186918492       48.93%  9.63             0.45054E-02        1.2668    
 nebbfgs> steps:     53    -170.7887808        0.1828618293       49.40%  9.65             0.28759E-02        1.2668    
 nebbfgs> steps:     54    -170.8152505        0.3174349480       50.24%  9.93             0.14262E-01        1.2668    
 nebbfgs> Increasing DNEB force constant to      1.304773184    
 nebbfgs> steps:     55    -170.8225315        0.4868418384       50.34%  9.98             0.61995E-02        1.3048    
 nebbfgs> steps:     56    -170.8430398        0.2247022193       50.56%  9.87             0.33224E-02        1.3048    
 nebbfgs> steps:     57    -170.8570890        0.1655184883       50.60%  9.86             0.28267E-02        1.3048    
 nebbfgs> steps:     58    -170.8744111        0.2383632290       50.40%  9.91             0.68231E-02        1.3048    
 nebbfgs> steps:     59    -170.8937072        0.3393124492       50.07%  9.98             0.82768E-02        1.3048    
 nebbfgs> Increasing DNEB force constant to      1.343916379    
 nebbfgs> steps:     60    -170.9097255        0.2731742476       49.52%  10.1             0.89511E-02        1.3439    
 nebbfgs> steps:     61    -170.9218940        0.1605445174       49.68%  10.0             0.36261E-02        1.3439    
 nebbfgs> steps:     62    -170.9283597        0.1588330083       49.55%  9.96             0.29630E-02        1.3439    
 nebbfgs> steps:     63    -170.9340154        0.1661349738       49.23%  9.96             0.37160E-02        1.3439    
 nebbfgs> steps:     64    -170.9387551        0.1693174975       49.33%  9.96             0.45049E-02        1.3439    
 nebbfgs> Increasing DNEB force constant to      1.384233871    
 nebbfgs> steps:     65    -170.9434424        0.1614339911       49.46%  9.99             0.34739E-02        1.3842    
 nebbfgs> steps:     66    -170.9476494        0.1414630130       49.63%  10.0             0.21231E-02        1.3842    
 nebbfgs> steps:     67    -170.9496016        0.2114576184       49.97%  10.1             0.58659E-02        1.3842    
 nebbfgs> steps:     68    -170.9540104        0.1595445401       50.09%  10.1             0.17334E-02        1.3842    
 nebbfgs> steps:     69    -170.9565110        0.1347306485       50.17%  10.0             0.11375E-02        1.3842    
 nebbfgs> Increasing DNEB force constant to      1.425760887    
 nebbfgs> steps:     70    -170.9564369        0.1682409352       50.47%  10.1             0.46565E-02        1.4258    
 nebbfgs> Energy rose from     -3590.085174     to     -3590.053732     by     0.3144255666E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.085174         0.000000000        -3590.053732         0.000000000    
 nebbfgs> steps:     71    -170.9569187        0.1526522416       50.48%  10.1             0.41603E-03        1.4258    
 nebbfgs> Energy rose from     -3590.095293     to     -3589.997699     by     0.9759345341E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.095293         0.000000000        -3589.997699         0.000000000    
 nebbfgs> steps:     72    -170.9575821        0.1359456819       50.52%  10.1             0.83064E-03        1.4258    
 nebbfgs> Energy rose from     -3590.109224     to     -3589.016256     by      1.092967843     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.109224         0.000000000        -3589.016256         0.000000000    
 nebbfgs> steps:     73    -170.9581949        0.1220546908       50.60%  10.1             0.21416E-02        1.4258    
 nebbfgs> Energy rose from     -3590.122093     to     -3589.702030     by     0.4200634118     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.122093         0.000000000        -3589.702030         0.000000000    
 nebbfgs> steps:     74    -170.9582567        0.1231948485       50.64%  10.2             0.14067E-02        1.4258    
 nebbfgs> Increasing DNEB force constant to      1.468533713    
 nebbfgs> steps:     75    -170.9586189        0.1369752012       50.71%  10.2             0.39570E-02        1.4685    
 writeprofile> NEB profile was saved to file "neb.EofS.75"
 nebbfgs> Energy rose from     -3590.130996     to     -3590.067550     by     0.6344639468E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.130996         0.000000000        -3590.067550         0.000000000    
 nebbfgs> steps:     76    -170.9586079        0.1344268869       50.71%  10.2             0.38233E-03        1.4685    
 nebbfgs> Energy rose from     -3590.130766     to     -3589.804122     by     0.3266438193     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.130766         0.000000000        -3589.804122         0.000000000    
 nebbfgs> steps:     77    -170.9583436        0.1299718370       50.82%  10.3             0.10788E-02        1.4685    
 nebbfgs> Energy rose from     -3590.125215     to     -3589.940813     by     0.1844024401     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.125215         0.000000000        -3589.940813         0.000000000    
 nebbfgs> steps:     78    -170.9582190        0.1227719775       50.92%  10.3             0.93348E-03        1.4685    
 nebbfgs> Energy rose from     -3590.122599     to     -3589.867795     by     0.2548043598     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.122599         0.000000000        -3589.867795         0.000000000    
 nebbfgs> steps:     79    -170.9580818        0.1149523227       51.02%  10.3             0.10993E-02        1.4685    
 nebbfgs> Energy rose from     -3590.119717     to     -3589.267435     by     0.8522818502     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.119717         0.000000000        -3589.267435         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.512589725    
 nebbfgs> steps:     80    -170.9574275        0.1095631652       51.21%  10.3             0.20614E-02        1.5126    
 nebbfgs> Energy rose from     -3590.105977     to     -3589.325044     by     0.7809330552     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.105977         0.000000000        -3589.325044         0.000000000    
 nebbfgs> steps:     81    -170.9564758        0.1116026268       51.39%  10.4             0.19808E-02        1.5126    
 nebbfgs> Energy rose from     -3590.085991     to     -3589.123906     by     0.9620855099     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.085991         0.000000000        -3589.123906         0.000000000    
 nebbfgs> Energy rose from     -3590.085991     to     -3590.062384     by     0.2360674595E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.085991         0.000000000        -3590.062384         0.000000000    
 nebbfgs> steps:     82    -170.9563890        0.1105646249       51.41%  10.4             0.19075E-03        1.5126    
 nebbfgs> Energy rose from     -3590.084169     to     -3589.244624     by     0.8395448032     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.084169         0.000000000        -3589.244624         0.000000000    
 nebbfgs> Energy rose from     -3590.084169     to     -3590.060183     by     0.2398576374E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.084169         0.000000000        -3590.060183         0.000000000    
 nebbfgs> steps:     83    -170.9562938        0.1100524301       51.42%  10.4             0.19127E-03        1.5126    
 nebbfgs> Energy rose from     -3590.082170     to     -3589.305941     by     0.7762292218     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.082170         0.000000000        -3589.305941         0.000000000    
 nebbfgs> Energy rose from     -3590.082170     to     -3590.058583     by     0.2358779191E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.082170         0.000000000        -3590.058583         0.000000000    
 nebbfgs> steps:     84    -170.9561978        0.1097221305       51.44%  10.4             0.19023E-03        1.5126    
 nebbfgs> Energy rose from     -3590.080154     to     -3589.363395     by     0.7167593486     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.080154         0.000000000        -3589.363395         0.000000000    
 nebbfgs> Energy rose from     -3590.080154     to     -3590.057397     by     0.2275737205E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.080154         0.000000000        -3590.057397         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.557967417    
 nebbfgs> steps:     85    -170.9561036        0.1094728296       51.45%  10.4             0.18854E-03        1.5580    
 nebbfgs> Energy rose from     -3590.078176     to     -3589.422221     by     0.6559551416     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.078176         0.000000000        -3589.422221         0.000000000    
 nebbfgs> Energy rose from     -3590.078176     to     -3590.056647     by     0.2152901221E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.078176         0.000000000        -3590.056647         0.000000000    
 nebbfgs> steps:     86    -170.9560134        0.1100580388       51.47%  10.4             0.18624E-03        1.5580    
 nebbfgs> Energy rose from     -3590.076282     to     -3589.409741     by     0.6665410513     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.076282         0.000000000        -3589.409741         0.000000000    
 nebbfgs> Energy rose from     -3590.076282     to     -3590.054205     by     0.2207710466E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.076282         0.000000000        -3590.054205         0.000000000    
 nebbfgs> steps:     87    -170.9559208        0.1098677044       51.48%  10.4             0.18619E-03        1.5580    
 nebbfgs> Energy rose from     -3590.074337     to     -3589.495658     by     0.5786786462     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.074337         0.000000000        -3589.495658         0.000000000    
 nebbfgs> steps:     88    -170.9552008        0.1101509561       51.64%  10.4             0.18425E-02        1.5580    
 nebbfgs> Energy rose from     -3590.059216     to     -3589.320186     by     0.7390307366     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.059216         0.000000000        -3589.320186         0.000000000    
 nebbfgs> steps:     89    -170.9555132        0.1197064550       51.77%  10.5             0.17266E-02        1.5580    
 nebbfgs> Energy rose from     -3590.065778     to     -3589.748248     by     0.3175297235     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.065778         0.000000000        -3589.748248         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.604706439    
 nebbfgs> steps:     90    -170.9551819        0.1246108263       51.87%  10.5             0.13089E-02        1.6047    
 nebbfgs> Energy rose from     -3590.058820     to     -3589.246491     by     0.8123282627     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.058820         0.000000000        -3589.246491         0.000000000    
 nebbfgs> steps:     91    -170.9543971        0.1161275391       51.99%  10.6             0.18053E-02        1.6047    
 nebbfgs> Energy rose from     -3590.042340     to     -3589.418323     by     0.6240168310     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.042340         0.000000000        -3589.418323         0.000000000    
 nebbfgs> steps:     92    -170.9536434        0.1131878900       52.10%  10.6             0.17662E-02        1.6047    
 nebbfgs> Energy rose from     -3590.026511     to     -3589.295515     by     0.7309956504     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.026511         0.000000000        -3589.295515         0.000000000    
 nebbfgs> steps:     93    -170.9527950        0.1166596931       52.21%  10.7             0.17760E-02        1.6047    
 nebbfgs> Energy rose from     -3590.008695     to     -3589.614479     by     0.3942161043     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3590.008695         0.000000000        -3589.614479         0.000000000    
 nebbfgs> steps:     94    -170.9520707        0.1099262957       52.30%  10.7             0.13353E-02        1.6047    
 nebbfgs> Energy rose from     -3589.993486     to     -3589.294186     by     0.6993001269     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.993486         0.000000000        -3589.294186         0.000000000    
 nebbfgs> Energy rose from     -3589.993486     to     -3589.968784     by     0.2470162161E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.993486         0.000000000        -3589.968784         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.652847632    
 nebbfgs> steps:     95    -170.9519660        0.1095690669       52.31%  10.7             0.18072E-03        1.6528    
 nebbfgs> Energy rose from     -3589.991287     to     -3589.354178     by     0.6371086944     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.991287         0.000000000        -3589.354178         0.000000000    
 nebbfgs> Energy rose from     -3589.991287     to     -3589.967420     by     0.2386713978E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.991287         0.000000000        -3589.967420         0.000000000    
 nebbfgs> steps:     96    -170.9518650        0.1103233446       52.33%  10.7             0.18556E-03        1.6528    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.989165     to     -3589.306288     by     0.6828774983     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.989165         0.000000000        -3589.306288         0.000000000    
 nebbfgs> Energy rose from     -3589.989165     to     -3589.965854     by     0.2331172681E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.989165         0.000000000        -3589.965854         0.000000000    
 nebbfgs> steps:     97    -170.9517690        0.1097808160       52.35%  10.7             0.18553E-03        1.6528    
 nebbfgs> Energy rose from     -3589.987149     to     -3589.346523     by     0.6406268862     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.987149         0.000000000        -3589.346523         0.000000000    
 nebbfgs> Energy rose from     -3589.987149     to     -3589.965208     by     0.2194123984E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.987149         0.000000000        -3589.965208         0.000000000    
 nebbfgs> steps:     98    -170.9516778        0.1095013176       52.36%  10.7             0.18505E-03        1.6528    
 nebbfgs> Energy rose from     -3589.985234     to     -3589.407074     by     0.5781600051     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.985234         0.000000000        -3589.407074         0.000000000    
 nebbfgs> steps:     99    -170.9507347        0.1096356351       52.53%  10.8             0.18618E-02        1.6528    
 nebbfgs> Energy rose from     -3589.965428     to     -3589.427227     by     0.5382007594     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.965428         0.000000000        -3589.427227         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.702433061    
 nebbfgs> steps:    100    -170.9497528        0.1105227098       52.70%  10.8             0.19332E-02        1.7024    
 rwg> NEB coordinates were saved to xyz file "neb.100.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.100"
 nebbfgs> Energy rose from     -3589.944808     to     -3589.102045     by     0.8427632798     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.944808         0.000000000        -3589.102045         0.000000000    
 nebbfgs> Energy rose from     -3589.944808     to     -3589.910738     by     0.3407040558E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.944808         0.000000000        -3589.910738         0.000000000    
 nebbfgs> steps:    101    -170.9496101        0.1115820791       52.71%  10.8             0.20376E-03        1.7024    
 nebbfgs> Energy rose from     -3589.941813     to     -3589.160732     by     0.7810810362     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.941813         0.000000000        -3589.160732         0.000000000    
 nebbfgs> Energy rose from     -3589.941813     to     -3589.908453     by     0.3335960485E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.941813         0.000000000        -3589.908453         0.000000000    
 nebbfgs> steps:    102    -170.9494682        0.1113833845       52.73%  10.8             0.20339E-03        1.7024    
 nebbfgs> Energy rose from     -3589.938831     to     -3589.239566     by     0.6992654211     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.938831         0.000000000        -3589.239566         0.000000000    
 nebbfgs> Energy rose from     -3589.938831     to     -3589.908092     by     0.3073952636E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.938831         0.000000000        -3589.908092         0.000000000    
 nebbfgs> steps:    103    -170.9493355        0.1114734255       52.74%  10.8             0.20259E-03        1.7024    
 nebbfgs> Energy rose from     -3589.936045     to     -3589.398027     by     0.5380175767     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.936045         0.000000000        -3589.398027         0.000000000    
 nebbfgs> Energy rose from     -3589.936045     to     -3589.909491     by     0.2655329345E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.936045         0.000000000        -3589.909491         0.000000000    
 nebbfgs> steps:    104    -170.9492189        0.1115901305       52.76%  10.8             0.17907E-03        1.7024    
 nebbfgs> Energy rose from     -3589.933596     to     -3589.396233     by     0.5373631498     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.933596         0.000000000        -3589.396233         0.000000000    
 nebbfgs> Energy rose from     -3589.933596     to     -3589.906179     by     0.2741697333E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.933596         0.000000000        -3589.906179         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.753506053    
 nebbfgs> steps:    105    -170.9490977        0.1118388967       52.77%  10.9             0.18165E-03        1.7535    
 nebbfgs> Energy rose from     -3589.931053     to     -3589.343700     by     0.5873530844     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.931053         0.000000000        -3589.343700         0.000000000    
 nebbfgs> Energy rose from     -3589.931053     to     -3589.898159     by     0.3289401460E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.931053         0.000000000        -3589.898159         0.000000000    
 nebbfgs> steps:    106    -170.9489491        0.1130603232       52.78%  10.9             0.20607E-03        1.7535    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.927932     to     -3589.262826     by     0.6651059728     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.927932         0.000000000        -3589.262826         0.000000000    
 nebbfgs> Energy rose from     -3589.927932     to     -3589.897650     by     0.3028149415E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.927932         0.000000000        -3589.897650         0.000000000    
 nebbfgs> steps:    107    -170.9488172        0.1124481744       52.80%  10.9             0.20441E-03        1.7535    
 nebbfgs> Energy rose from     -3589.925161     to     -3589.296666     by     0.6284958132     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.925161         0.000000000        -3589.296666         0.000000000    
 nebbfgs> Energy rose from     -3589.925161     to     -3589.898101     by     0.2706074395E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.925161         0.000000000        -3589.898101         0.000000000    
 nebbfgs> steps:    108    -170.9486997        0.1121362780       52.81%  10.9             0.20373E-03        1.7535    
 nebbfgs> Energy rose from     -3589.922693     to     -3589.336097     by     0.5865962012     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.922693         0.000000000        -3589.336097         0.000000000    
 nebbfgs> Energy rose from     -3589.922693     to     -3589.897718     by     0.2497514136E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.922693         0.000000000        -3589.897718         0.000000000    
 nebbfgs> steps:    109    -170.9485909        0.1119807584       52.83%  10.9             0.20397E-03        1.7535    
 nebbfgs> Energy rose from     -3589.920408     to     -3589.341324     by     0.5790840143     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.920408         0.000000000        -3589.341324         0.000000000    
 nebbfgs> Energy rose from     -3589.920408     to     -3589.896181     by     0.2422734406E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.920408         0.000000000        -3589.896181         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.806111235    
 nebbfgs> steps:    110    -170.9484863        0.1122030690       52.85%  10.9             0.20564E-03        1.8061    
 nebbfgs> Energy rose from     -3589.918213     to     -3589.345529     by     0.5726839596     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.918213         0.000000000        -3589.345529         0.000000000    
 nebbfgs> Energy rose from     -3589.918213     to     -3589.889878     by     0.2833542897E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.918213         0.000000000        -3589.889878         0.000000000    
 nebbfgs> steps:    111    -170.9483608        0.1136568228       52.86%  10.9             0.20573E-03        1.8061    
 nebbfgs> Energy rose from     -3589.915576     to     -3589.283469     by     0.6321067790     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.915576         0.000000000        -3589.283469         0.000000000    
 nebbfgs> Energy rose from     -3589.915576     to     -3589.885992     by     0.2958409303E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.915576         0.000000000        -3589.885992         0.000000000    
 nebbfgs> steps:    112    -170.9482313        0.1135063586       52.88%  10.9             0.20598E-03        1.8061    
 nebbfgs> Energy rose from     -3589.912857     to     -3589.371901     by     0.5409561481     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.912857         0.000000000        -3589.371901         0.000000000    
 nebbfgs> Energy rose from     -3589.912857     to     -3589.888835     by     0.2402240026E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.912857         0.000000000        -3589.888835         0.000000000    
 nebbfgs> steps:    113    -170.9481263        0.1138806427       52.89%  10.9             0.20424E-03        1.8061    
 nebbfgs> Energy rose from     -3589.910652     to     -3589.243100     by     0.6675513620     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.910652         0.000000000        -3589.243100         0.000000000    
 nebbfgs> Energy rose from     -3589.910652     to     -3589.886392     by     0.2425959228E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.910652         0.000000000        -3589.886392         0.000000000    
 nebbfgs> steps:    114    -170.9480256        0.1137308220       52.91%  10.9             0.20320E-03        1.8061    
 nebbfgs> Energy rose from     -3589.908537     to     -3589.439671     by     0.4688665992     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.908537         0.000000000        -3589.439671         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.860294572    
 nebbfgs> steps:    115    -170.9470750        0.1165166509       53.08%  11.0             0.20141E-02        1.8603    
 nebbfgs> Energy rose from     -3589.888574     to     -3589.216921     by     0.6716529067     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.888574         0.000000000        -3589.216921         0.000000000    
 nebbfgs> Energy rose from     -3589.888574     to     -3589.855282     by     0.3329209333E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.888574         0.000000000        -3589.855282         0.000000000    
 nebbfgs> steps:    116    -170.9469289        0.1175343525       53.09%  11.0             0.20312E-03        1.8603    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.885508     to     -3589.190942     by     0.6945655071     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.885508         0.000000000        -3589.190942         0.000000000    
 nebbfgs> Energy rose from     -3589.885508     to     -3589.853260     by     0.3224822173E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.885508         0.000000000        -3589.853260         0.000000000    
 nebbfgs> steps:    117    -170.9467891        0.1169966626       53.11%  11.0             0.20256E-03        1.8603    
 nebbfgs> Energy rose from     -3589.882570     to     -3589.318171     by     0.5643996325     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.882570         0.000000000        -3589.318171         0.000000000    
 nebbfgs> Energy rose from     -3589.882570     to     -3589.854901     by     0.2766978831E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.882570         0.000000000        -3589.854901         0.000000000    
 nebbfgs> steps:    118    -170.9466661        0.1170440111       53.12%  11.0             0.20156E-03        1.8603    
 nebbfgs> Energy rose from     -3589.879987     to     -3589.358952     by     0.5210359375     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.879987         0.000000000        -3589.358952         0.000000000    
 nebbfgs> Energy rose from     -3589.879987     to     -3589.852620     by     0.2736789784E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.879987         0.000000000        -3589.852620         0.000000000    
 nebbfgs> steps:    119    -170.9465429        0.1169170417       53.14%  11.0             0.20071E-03        1.8603    
 nebbfgs> Energy rose from     -3589.877401     to     -3589.336233     by     0.5411676030     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.877401         0.000000000        -3589.336233         0.000000000    
 nebbfgs> Energy rose from     -3589.877401     to     -3589.850031     by     0.2736949096E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.877401         0.000000000        -3589.850031         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.916103409    
 nebbfgs> steps:    120    -170.9464208        0.1174050780       53.15%  11.0             0.20058E-03        1.9161    
 nebbfgs> Energy rose from     -3589.874837     to     -3589.319888     by     0.5549481788     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.874837         0.000000000        -3589.319888         0.000000000    
 nebbfgs> Energy rose from     -3589.874837     to     -3589.843607     by     0.3122964348E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.874837         0.000000000        -3589.843607         0.000000000    
 nebbfgs> steps:    121    -170.9462800        0.1187491045       53.16%  11.0             0.20134E-03        1.9161    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.871879     to     -3589.365914     by     0.5059655134     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.871879         0.000000000        -3589.365914         0.000000000    
 nebbfgs> Energy rose from     -3589.871879     to     -3589.845081     by     0.2679847035E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.871879         0.000000000        -3589.845081         0.000000000    
 nebbfgs> steps:    122    -170.9461597        0.1185773048       53.18%  11.0             0.19962E-03        1.9161    
 nebbfgs> Energy rose from     -3589.869353     to     -3589.422740     by     0.4466132008     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.869353         0.000000000        -3589.422740         0.000000000    
 nebbfgs> Energy rose from     -3589.869353     to     -3589.844459     by     0.2489443288E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.869353         0.000000000        -3589.844459         0.000000000    
 nebbfgs> steps:    123    -170.9460465        0.1186854786       53.19%  11.0             0.19904E-03        1.9161    
 nebbfgs> Energy rose from     -3589.866976     to     -3589.381426     by     0.4855497724     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.866976         0.000000000        -3589.381426         0.000000000    
 nebbfgs> Energy rose from     -3589.866976     to     -3589.842232     by     0.2474346693E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.866976         0.000000000        -3589.842232         0.000000000    
 nebbfgs> steps:    124    -170.9459362        0.1182851489       53.20%  11.0             0.19845E-03        1.9161    
 nebbfgs> Energy rose from     -3589.864661     to     -3589.435764     by     0.4288966075     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.864661         0.000000000        -3589.435764         0.000000000    
 nebbfgs> Energy rose from     -3589.864661     to     -3589.840200     by     0.2446048715E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.864661         0.000000000        -3589.840200         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1.973586511    
 nebbfgs> steps:    125    -170.9458246        0.1182137690       53.22%  11.0             0.19861E-03        1.9736    
 writeprofile> NEB profile was saved to file "neb.EofS.125"
 nebbfgs> Energy rose from     -3589.862316     to     -3589.437197     by     0.4251193070     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.862316         0.000000000        -3589.437197         0.000000000    
 nebbfgs> Energy rose from     -3589.862316     to     -3589.837463     by     0.2485294742E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.862316         0.000000000        -3589.837463         0.000000000    
 nebbfgs> steps:    126    -170.9457110        0.1202716130       53.23%  11.0             0.19903E-03        1.9736    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.859930     to     -3589.402001     by     0.4579288452     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.859930         0.000000000        -3589.402001         0.000000000    
 nebbfgs> Energy rose from     -3589.859930     to     -3589.836034     by     0.2389663634E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.859930         0.000000000        -3589.836034         0.000000000    
 nebbfgs> steps:    127    -170.9456038        0.1204655652       53.24%  11.0             0.19862E-03        1.9736    
 nebbfgs> Energy rose from     -3589.857679     to     -3589.470407     by     0.3872723946     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.857679         0.000000000        -3589.470407         0.000000000    
 nebbfgs> steps:    128    -170.9446111        0.1221417481       53.37%  11.1             0.19757E-02        1.9736    
 nebbfgs> Energy rose from     -3589.836832     to     -3588.952619     by     0.8842135426     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.836832         0.000000000        -3588.952619         0.000000000    
 nebbfgs> Energy rose from     -3589.836832     to     -3589.813521     by     0.2331128502E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.836832         0.000000000        -3589.813521         0.000000000    
 nebbfgs> steps:    129    -170.9445275        0.1214590653       53.39%  11.1             0.19713E-03        1.9736    
 nebbfgs> Energy rose from     -3589.835077     to     -3589.373497     by     0.4615802368     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.835077         0.000000000        -3589.373497         0.000000000    
 nebbfgs> Energy rose from     -3589.835077     to     -3589.813327     by     0.2175030105E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.835077         0.000000000        -3589.813327         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.032794106    
 nebbfgs> steps:    130    -170.9444313        0.1214701335       53.40%  11.1             0.19693E-03        2.0328    
 nebbfgs> Energy rose from     -3589.833058     to     -3589.405407     by     0.4276504940     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.833058         0.000000000        -3589.405407         0.000000000    
 nebbfgs> Energy rose from     -3589.833058     to     -3589.810570     by     0.2248729478E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.833058         0.000000000        -3589.810570         0.000000000    
 nebbfgs> steps:    131    -170.9443296        0.1237675077       53.41%  11.1             0.19714E-03        2.0328    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.830922     to     -3589.403731     by     0.4271915974     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.830922         0.000000000        -3589.403731         0.000000000    
 nebbfgs> Energy rose from     -3589.830922     to     -3589.808556     by     0.2236597672E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.830922         0.000000000        -3589.808556         0.000000000    
 nebbfgs> steps:    132    -170.9442284        0.1239262117       53.42%  11.1             0.19706E-03        2.0328    
 nebbfgs> Energy rose from     -3589.828797     to     -3589.430764     by     0.3980323915     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.828797         0.000000000        -3589.430764         0.000000000    
 nebbfgs> Energy rose from     -3589.828797     to     -3589.806697     by     0.2209950534E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.828797         0.000000000        -3589.806697         0.000000000    
 nebbfgs> steps:    133    -170.9441275        0.1238635613       53.43%  11.1             0.19739E-03        2.0328    
 nebbfgs> Energy rose from     -3589.826678     to     -3589.322558     by     0.5041202892     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.826678         0.000000000        -3589.322558         0.000000000    
 nebbfgs> Energy rose from     -3589.826678     to     -3589.804036     by     0.2264202479E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.826678         0.000000000        -3589.804036         0.000000000    
 nebbfgs> steps:    134    -170.9440288        0.1247231885       53.44%  11.1             0.20036E-03        2.0328    
 nebbfgs> Energy rose from     -3589.824604     to     -3589.394071     by     0.4305335022     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.824604         0.000000000        -3589.394071         0.000000000    
 nebbfgs> Energy rose from     -3589.824604     to     -3589.802935     by     0.2166950765E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.824604         0.000000000        -3589.802935         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.093777930    
 nebbfgs> steps:    135    -170.9439317        0.1243339721       53.46%  11.1             0.19820E-03        2.0938    
 nebbfgs> Energy rose from     -3589.822565     to     -3589.414924     by     0.4076415584     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.822565         0.000000000        -3589.414924         0.000000000    
 nebbfgs> Energy rose from     -3589.822565     to     -3589.800947     by     0.2161779761E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.822565         0.000000000        -3589.800947         0.000000000    
 nebbfgs> steps:    136    -170.9438337        0.1264654429       53.47%  11.1             0.19858E-03        2.0938    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.820508     to     -3589.425726     by     0.3947813883     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.820508         0.000000000        -3589.425726         0.000000000    
 nebbfgs> steps:    137    -170.9429367        0.1302825706       53.58%  11.2             0.19834E-02        2.0938    
 nebbfgs> Energy rose from     -3589.801670     to     -3589.337622     by     0.4640474747     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.801670         0.000000000        -3589.337622         0.000000000    
 nebbfgs> steps:    138    -170.9419824        0.1274623391       53.68%  11.2             0.19687E-02        2.0938    
 nebbfgs> Energy rose from     -3589.781630     to     -3589.313292     by     0.4683385865     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.781630         0.000000000        -3589.313292         0.000000000    
 nebbfgs> Energy rose from     -3589.781630     to     -3589.758517     by     0.2311324512E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.781630         0.000000000        -3589.758517         0.000000000    
 nebbfgs> steps:    139    -170.9418782        0.1274935152       53.69%  11.2             0.19798E-03        2.0938    
 nebbfgs> Energy rose from     -3589.779442     to     -3589.232572     by     0.5468700354     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.779442         0.000000000        -3589.232572         0.000000000    
 nebbfgs> Energy rose from     -3589.779442     to     -3589.757962     by     0.2148017643E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.779442         0.000000000        -3589.757962         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.156591268    
 nebbfgs> steps:    140    -170.9417870        0.1279987746       53.70%  11.2             0.20502E-03        2.1566    
 nebbfgs> Energy rose from     -3589.777528     to     -3589.330590     by     0.4469375674     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.777528         0.000000000        -3589.330590         0.000000000    
 nebbfgs> Energy rose from     -3589.777528     to     -3589.754992     by     0.2253627820E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.777528         0.000000000        -3589.754992         0.000000000    
 nebbfgs> steps:    141    -170.9416853        0.1303265750       53.71%  11.2             0.20231E-03        2.1566    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.775391     to     -3589.382287     by     0.3931038941     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.775391         0.000000000        -3589.382287         0.000000000    
 nebbfgs> steps:    142    -170.9408741        0.1325508247       53.81%  11.3             0.20529E-02        2.1566    
 nebbfgs> Energy rose from     -3589.758356     to     -3589.217859     by     0.5404970660     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.758356         0.000000000        -3589.217859         0.000000000    
 nebbfgs> steps:    143    -170.9401775        0.1376138125       53.91%  11.4             0.20790E-02        2.1566    
 nebbfgs> Energy rose from     -3589.743727     to     -3589.268843     by     0.4748838046     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.743727         0.000000000        -3589.268843         0.000000000    
 nebbfgs> steps:    144    -170.9392696        0.1369715998       54.01%  11.4             0.20751E-02        2.1566    
 nebbfgs> Energy rose from     -3589.724662     to     -3589.163311     by     0.5613511052     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.724662         0.000000000        -3589.163311         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.221289006    
 nebbfgs> steps:    145    -170.9382926        0.1389438367       54.09%  11.5             0.20733E-02        2.2213    
 nebbfgs> Energy rose from     -3589.704144     to     -3589.088737     by     0.6154073030     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.704144         0.000000000        -3589.088737         0.000000000    
 nebbfgs> Energy rose from     -3589.704144     to     -3589.679513     by     0.2463037920E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.704144         0.000000000        -3589.679513         0.000000000    
 nebbfgs> steps:    146    -170.9381860        0.1413466626       54.10%  11.5             0.20456E-03        2.2213    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.701906     to     -3589.076194     by     0.6257128356     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.701906         0.000000000        -3589.076194         0.000000000    
 nebbfgs> Energy rose from     -3589.701906     to     -3589.679970     by     0.2193665507E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.701906         0.000000000        -3589.679970         0.000000000    
 nebbfgs> steps:    147    -170.9380943        0.1410495183       54.11%  11.5             0.20375E-03        2.2213    
 nebbfgs> Energy rose from     -3589.699979     to     -3589.157411     by     0.5425678311     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.699979         0.000000000        -3589.157411         0.000000000    
 nebbfgs> steps:    148    -170.9371511        0.1422631074       54.18%  11.6             0.20309E-02        2.2213    
 nebbfgs> Energy rose from     -3589.680174     to     -3589.038720     by     0.6414537855     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.680174         0.000000000        -3589.038720         0.000000000    
 nebbfgs> Energy rose from     -3589.680174     to     -3589.658500     by     0.2167359650E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.680174         0.000000000        -3589.658500         0.000000000    
 nebbfgs> steps:    149    -170.9370608        0.1421791894       54.19%  11.6             0.20026E-03        2.2213    
 nebbfgs> Energy rose from     -3589.678277     to     -3589.107598     by     0.5706790211     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.678277         0.000000000        -3589.107598         0.000000000    
 nebbfgs> Energy rose from     -3589.678277     to     -3589.657173     by     0.2110400427E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.678277         0.000000000        -3589.657173         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.287927676    
 nebbfgs> steps:    150    -170.9369708        0.1420149677       54.20%  11.6             0.19872E-03        2.2879    
 writeprofile> NEB profile was saved to file "neb.EofS.150"
 nebbfgs> Energy rose from     -3589.676387     to     -3589.143750     by     0.5326362610     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.676387         0.000000000        -3589.143750         0.000000000    
 nebbfgs> Energy rose from     -3589.676387     to     -3589.655227     by     0.2115968975E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.676387         0.000000000        -3589.655227         0.000000000    
 nebbfgs> steps:    151    -170.9368786        0.1449426496       54.20%  11.6             0.19847E-03        2.2879    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.674451     to     -3589.165794     by     0.5086574071     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.674451         0.000000000        -3589.165794         0.000000000    
 nebbfgs> steps:    152    -170.9359657        0.1466429040       54.25%  11.6             0.19712E-02        2.2879    
 nebbfgs> Energy rose from     -3589.655279     to     -3588.971477     by     0.6838020293     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.655279         0.000000000        -3588.971477         0.000000000    
 nebbfgs> steps:    153    -170.9350842        0.1479596271       54.27%  11.7             0.19019E-02        2.2879    
 nebbfgs> Energy rose from     -3589.636767     to     -3589.314532     by     0.3222349571     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.636767         0.000000000        -3589.314532         0.000000000    
 nebbfgs> steps:    154    -170.9343410        0.1445876774       54.28%  11.7             0.14699E-02        2.2879    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.621160     to     -3588.973841     by     0.6473186721     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.621160         0.000000000        -3588.973841         0.000000000    
 nebbfgs> Energy rose from     -3589.621160     to     -3589.596782     by     0.2437770167E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.621160         0.000000000        -3589.596782         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.356565506    
 nebbfgs> steps:    155    -170.9342373        0.1442632390       54.28%  11.8             0.18479E-03        2.3566    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.618984     to     -3589.027737     by     0.5912464028     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.618984         0.000000000        -3589.027737         0.000000000    
 nebbfgs> Energy rose from     -3589.618984     to     -3589.595140     by     0.2384329087E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.618984         0.000000000        -3589.595140         0.000000000    
 nebbfgs> steps:    156    -170.9341336        0.1472775986       54.28%  11.8             0.18519E-03        2.3566    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.616806     to     -3589.021318     by     0.5954881557     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.616806         0.000000000        -3589.021318         0.000000000    
 nebbfgs> Energy rose from     -3589.616806     to     -3589.594022     by     0.2278376363E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.616806         0.000000000        -3589.594022         0.000000000    
 nebbfgs> steps:    157    -170.9340354        0.1471427793       54.28%  11.8             0.18493E-03        2.3566    
 nebbfgs> Energy rose from     -3589.614744     to     -3589.046546     by     0.5681975301     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.614744         0.000000000        -3589.046546         0.000000000    
 nebbfgs> Energy rose from     -3589.614744     to     -3589.592977     by     0.2176744999E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.614744         0.000000000        -3589.592977         0.000000000    
 nebbfgs> steps:    158    -170.9339411        0.1469166145       54.28%  11.8             0.18517E-03        2.3566    
 nebbfgs> Energy rose from     -3589.612764     to     -3589.065351     by     0.5474128581     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.612764         0.000000000        -3589.065351         0.000000000    
 nebbfgs> Energy rose from     -3589.612764     to     -3589.589922     by     0.2284166407E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.612764         0.000000000        -3589.589922         0.000000000    
 nebbfgs> steps:    159    -170.9338408        0.1468896012       54.28%  11.8             0.18408E-03        2.3566    
 nebbfgs> Energy rose from     -3589.610657     to     -3589.083001     by     0.5276564448     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.610657         0.000000000        -3589.083001         0.000000000    
 nebbfgs> Energy rose from     -3589.610657     to     -3589.588653     by     0.2200420105E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.610657         0.000000000        -3589.588653         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.427262471    
 nebbfgs> steps:    160    -170.9337438        0.1468699856       54.28%  11.8             0.18360E-03        2.4273    
 nebbfgs> Energy rose from     -3589.608619     to     -3589.030299     by     0.5783200378     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.608619         0.000000000        -3589.030299         0.000000000    
 nebbfgs> Energy rose from     -3589.608619     to     -3589.585516     by     0.2310286577E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.608619         0.000000000        -3589.585516         0.000000000    
 nebbfgs> steps:    161    -170.9336440        0.1498493541       54.28%  11.8             0.18199E-03        2.4273    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.606525     to     -3589.070250     by     0.5362746561     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.606525         0.000000000        -3589.070250         0.000000000    
 nebbfgs> steps:    162    -170.9326748        0.1500050995       54.31%  11.8             0.18312E-02        2.4273    
 nebbfgs> Energy rose from     -3589.586171     to     -3588.564545     by      1.021626314     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.586171         0.000000000        -3588.564545         0.000000000    
 nebbfgs> Energy rose from     -3589.586171     to     -3589.559437     by     0.2673368112E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.586171         0.000000000        -3589.559437         0.000000000    
 nebbfgs> steps:    163    -170.9325765        0.1497279483       54.31%  11.9             0.18244E-03        2.4273    
 nebbfgs> Energy rose from     -3589.584106     to     -3588.979055     by     0.6050512369     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.584106         0.000000000        -3588.979055         0.000000000    
 nebbfgs> Energy rose from     -3589.584106     to     -3589.561095     by     0.2301069114E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.584106         0.000000000        -3589.561095         0.000000000    
 nebbfgs> steps:    164    -170.9324771        0.1497648745       54.31%  11.9             0.18319E-03        2.4273    
 nebbfgs> Energy rose from     -3589.582018     to     -3588.916527     by     0.6654914241     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.582018         0.000000000        -3588.916527         0.000000000    
 nebbfgs> Energy rose from     -3589.582018     to     -3589.557536     by     0.2448257280E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.582018         0.000000000        -3589.557536         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.500080345    
 nebbfgs> steps:    165    -170.9323735        0.1499311092       54.31%  11.9             0.18357E-03        2.5001    
 nebbfgs> Energy rose from     -3589.579844     to     -3589.006092     by     0.5737516135     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.579844         0.000000000        -3589.006092         0.000000000    
 nebbfgs> Energy rose from     -3589.579844     to     -3589.555541     by     0.2430300857E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.579844         0.000000000        -3589.555541         0.000000000    
 nebbfgs> steps:    166    -170.9322664        0.1535236892       54.31%  11.9             0.18305E-03        2.5001    
 nebbfgs> Energy rose from     -3589.577594     to     -3588.996958     by     0.5806356834     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.577594         0.000000000        -3588.996958         0.000000000    
 nebbfgs> Energy rose from     -3589.577594     to     -3589.552477     by     0.2511719087E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.577594         0.000000000        -3589.552477         0.000000000    
 nebbfgs> steps:    167    -170.9321554        0.1535321119       54.31%  11.9             0.18290E-03        2.5001    
 nebbfgs> Energy rose from     -3589.575262     to     -3588.976537     by     0.5987254559     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.575262         0.000000000        -3588.976537         0.000000000    
 nebbfgs> Energy rose from     -3589.575262     to     -3589.552010     by     0.2325211191E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.575262         0.000000000        -3589.552010         0.000000000    
 nebbfgs> steps:    168    -170.9320548        0.1535122035       54.31%  11.9             0.18206E-03        2.5001    
 nebbfgs> Energy rose from     -3589.573151     to     -3589.023256     by     0.5498952546     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.573151         0.000000000        -3589.023256         0.000000000    
 nebbfgs> Energy rose from     -3589.573151     to     -3589.549749     by     0.2340226455E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.573151         0.000000000        -3589.549749         0.000000000    
 nebbfgs> steps:    169    -170.9319515        0.1535767793       54.32%  11.9             0.18224E-03        2.5001    
 nebbfgs> Energy rose from     -3589.570982     to     -3589.021392     by     0.5495900052     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.570982         0.000000000        -3589.021392         0.000000000    
 nebbfgs> Energy rose from     -3589.570982     to     -3589.548866     by     0.2211561119E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.570982         0.000000000        -3589.548866         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.575082756    
 nebbfgs> steps:    170    -170.9318551        0.1535501406       54.32%  11.9             0.18228E-03        2.5751    
 nebbfgs> Energy rose from     -3589.568956     to     -3589.050184     by     0.5187723900     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.568956         0.000000000        -3589.050184         0.000000000    
 nebbfgs> Energy rose from     -3589.568956     to     -3589.546516     by     0.2244046792E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.568956         0.000000000        -3589.546516         0.000000000    
 nebbfgs> steps:    171    -170.9317554        0.1572719333       54.32%  11.9             0.18215E-03        2.5751    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.566863     to     -3589.044015     by     0.5228477669     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.566863         0.000000000        -3589.044015         0.000000000    
 nebbfgs> Energy rose from     -3589.566863     to     -3589.544557     by     0.2230579129E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.566863         0.000000000        -3589.544557         0.000000000    
 nebbfgs> steps:    172    -170.9316565        0.1573059017       54.32%  11.9             0.18218E-03        2.5751    
 nebbfgs> Energy rose from     -3589.564787     to     -3588.986990     by     0.5777963799     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.564787         0.000000000        -3588.986990         0.000000000    
 nebbfgs> steps:    173    -170.9306777        0.1660988867       54.31%  12.0             0.18173E-02        2.5751    
 nebbfgs> Energy rose from     -3589.544233     to     -3589.253538     by     0.2906944044     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.544233         0.000000000        -3589.253538         0.000000000    
 nebbfgs> steps:    174    -170.9301360        0.1576791793       54.30%  12.0             0.10042E-02        2.5751    
 nebbfgs> Energy rose from     -3589.532856     to     -3587.616653     by      1.916202775     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.532856         0.000000000        -3587.616653         0.000000000    
 nebbfgs> Energy rose from     -3589.532856     to     -3589.492973     by     0.3988273419E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.532856         0.000000000        -3589.492973         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.652335238    
 nebbfgs> steps:    175    -170.9300096        0.1581176244       54.30%  12.0             0.17790E-03        2.6523    
 writeprofile> NEB profile was saved to file "neb.EofS.175"
 nebbfgs> Energy rose from     -3589.530201     to     -3589.478325     by     0.5187671738E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.530201         0.000000000        -3589.478325         0.000000000    
 nebbfgs> steps:    176    -170.9298726        0.1643828672       54.29%  12.0             0.10530E-03        2.6523    
 nebbfgs> Energy rose from     -3589.527326     to     -3589.448332     by     0.7899390399E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.527326         0.000000000        -3589.448332         0.000000000    
 nebbfgs> steps:    177    -170.9296794        0.1685774279       54.28%  12.0             0.96584E-04        2.6523    
 nebbfgs> Energy rose from     -3589.523267     to     -3589.354404     by     0.1688623986     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.523267         0.000000000        -3589.354404         0.000000000    
 nebbfgs> steps:    178    -170.9293111        0.1766048892       54.26%  12.0             0.16315E-03        2.6523    
 nebbfgs> Energy rose from     -3589.515534     to     -3589.316709     by     0.1988248660     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.515534         0.000000000        -3589.316709         0.000000000    
 nebbfgs> steps:    179    -170.9287942        0.1854634759       54.24%  12.0             0.18170E-03        2.6523    
 nebbfgs> Energy rose from     -3589.504679     to     -3589.319718     by     0.1849610781     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.504679         0.000000000        -3589.319718         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.731905296    
 nebbfgs> steps:    180    -170.9281739        0.1909029518       54.20%  12.0             0.22121E-03        2.7319    
 nebbfgs> Energy rose from     -3589.491652     to     -3588.939843     by     0.5518086581     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.491652         0.000000000        -3588.939843         0.000000000    
 nebbfgs> Energy rose from     -3589.491652     to     -3589.457523     by     0.3412812061E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.491652         0.000000000        -3589.457523         0.000000000    
 nebbfgs> steps:    181    -170.9280217        0.1949193289       54.20%  12.0             0.74118E-04        2.7319    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.488455     to     -3589.146903     by     0.3415517698     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.488455         0.000000000        -3589.146903         0.000000000    
 nebbfgs> steps:    182    -170.9272097        0.1926905787       54.13%  12.0             0.58933E-03        2.7319    
 nebbfgs> Energy rose from     -3589.471404     to     -3589.025956     by     0.4454485038     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.471404         0.000000000        -3589.025956         0.000000000    
 nebbfgs> Energy rose from     -3589.471404     to     -3589.447713     by     0.2369150235E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.471404         0.000000000        -3589.447713         0.000000000    
 nebbfgs> steps:    183    -170.9271064        0.1921734621       54.13%  12.0             0.94183E-04        2.7319    
 nebbfgs> Energy rose from     -3589.469234     to     -3588.698257     by     0.7709769426     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.469234         0.000000000        -3588.698257         0.000000000    
 nebbfgs> Energy rose from     -3589.469234     to     -3589.434695     by     0.3453979491E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.469234         0.000000000        -3589.434695         0.000000000    
 nebbfgs> steps:    184    -170.9269594        0.1914708722       54.12%  12.0             0.14789E-03        2.7319    
 nebbfgs> Energy rose from     -3589.466148     to     -3588.751128     by     0.7150200202     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.466148         0.000000000        -3588.751128         0.000000000    
 nebbfgs> Energy rose from     -3589.466148     to     -3589.436167     by     0.2998087814E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.466148         0.000000000        -3589.436167         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.813862454    
 nebbfgs> steps:    185    -170.9268335        0.1902450316       54.10%  12.0             0.14852E-03        2.8139    
 nebbfgs> Energy rose from     -3589.463505     to     -3588.832185     by     0.6313198276     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.463505         0.000000000        -3588.832185         0.000000000    
 nebbfgs> Energy rose from     -3589.463505     to     -3589.434549     by     0.2895514089E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.463505         0.000000000        -3589.434549         0.000000000    
 nebbfgs> steps:    186    -170.9267089        0.1927609310       54.09%  12.0             0.14825E-03        2.8139    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.460888     to     -3588.455088     by      1.005799385     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.460888         0.000000000        -3588.455088         0.000000000    
 nebbfgs> steps:    187    -170.9263046        0.1658566550       54.01%  12.0             0.14658E-02        2.8139    
 nebbfgs> Energy rose from     -3589.452396     to     -3588.318231     by      1.134165212     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.452396         0.000000000        -3588.318231         0.000000000    
 nebbfgs> steps:    188    -170.9254614        0.1734211963       53.92%  12.0             0.15242E-02        2.8139    
 nebbfgs> Energy rose from     -3589.434690     to     -3589.365372     by     0.6931728749E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.434690         0.000000000        -3589.365372         0.000000000    
 nebbfgs> steps:    189    -170.9253178        0.1757520217       53.90%  12.0             0.41613E-03        2.8139    
 nebbfgs> Energy rose from     -3589.431673     to     -3589.181947     by     0.2497260084     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.431673         0.000000000        -3589.181947         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.898278328    
 nebbfgs> steps:    190    -170.9249031        0.1703823250       53.86%  12.0             0.76096E-03        2.8983    
 nebbfgs> Energy rose from     -3589.422964     to     -3589.116983     by     0.3059811967     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.422964         0.000000000        -3589.116983         0.000000000    
 nebbfgs> steps:    191    -170.9242745        0.1619237672       53.80%  12.1             0.96887E-03        2.8983    
 nebbfgs> Energy rose from     -3589.409764     to     -3588.724460     by     0.6853040714     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.409764         0.000000000        -3588.724460         0.000000000    
 nebbfgs> Energy rose from     -3589.409764     to     -3589.383261     by     0.2650328244E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.409764         0.000000000        -3589.383261         0.000000000    
 nebbfgs> steps:    192    -170.9241632        0.1607936079       53.79%  12.1             0.15211E-03        2.8983    
 nebbfgs> Energy rose from     -3589.407426     to     -3588.802559     by     0.6048669924     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.407426         0.000000000        -3588.802559         0.000000000    
 nebbfgs> Energy rose from     -3589.407426     to     -3589.381763     by     0.2566292314E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.407426         0.000000000        -3589.381763         0.000000000    
 nebbfgs> steps:    193    -170.9240531        0.1599607568       53.78%  12.1             0.15230E-03        2.8983    
 nebbfgs> Energy rose from     -3589.405116     to     -3588.865850     by     0.5392663848     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.405116         0.000000000        -3588.865850         0.000000000    
 nebbfgs> Energy rose from     -3589.405116     to     -3589.380451     by     0.2466454807E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.405116         0.000000000        -3589.380451         0.000000000    
 nebbfgs> steps:    194    -170.9239462        0.1589911623       53.77%  12.1             0.15231E-03        2.8983    
 nebbfgs> Energy rose from     -3589.402870     to     -3588.895066     by     0.5078042057     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.402870         0.000000000        -3588.895066         0.000000000    
 nebbfgs> Energy rose from     -3589.402870     to     -3589.378384     by     0.2448574640E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.402870         0.000000000        -3589.378384         0.000000000    
 nebbfgs> Increasing DNEB force constant to      2.985226678    
 nebbfgs> steps:    195    -170.9238389        0.1582713920       53.76%  12.1             0.15272E-03        2.9852    
 nebbfgs> Energy rose from     -3589.400617     to     -3588.906112     by     0.4945048309     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.400617         0.000000000        -3588.906112         0.000000000    
 nebbfgs> Energy rose from     -3589.400617     to     -3589.376629     by     0.2398788547E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.400617         0.000000000        -3589.376629         0.000000000    
 nebbfgs> steps:    196    -170.9237336        0.1610358034       53.75%  12.1             0.15231E-03        2.9852    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.398405     to     -3588.858636     by     0.5397693501     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.398405         0.000000000        -3588.858636         0.000000000    
 nebbfgs> Energy rose from     -3589.398405     to     -3589.376721     by     0.2168471745E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.398405         0.000000000        -3589.376721         0.000000000    
 nebbfgs> steps:    197    -170.9236419        0.1609703547       53.74%  12.1             0.15192E-03        2.9852    
 nebbfgs> Energy rose from     -3589.396480     to     -3588.971197     by     0.4252831486     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.396480         0.000000000        -3588.971197         0.000000000    
 nebbfgs> steps:    198    -170.9228485        0.1553062966       53.65%  12.1             0.15286E-02        2.9852    
 nebbfgs> Energy rose from     -3589.379819     to     -3588.927698     by     0.4521212212     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.379819         0.000000000        -3588.927698         0.000000000    
 nebbfgs> steps:    199    -170.9218961        0.1556218078       53.56%  12.1             0.15333E-02        2.9852    
 nebbfgs> Energy rose from     -3589.359818     to     -3588.782620     by     0.5771975650     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.359818         0.000000000        -3588.782620         0.000000000    
 nebbfgs> Energy rose from     -3589.359818     to     -3589.338059     by     0.2175926209E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.359818         0.000000000        -3589.338059         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.074783478    
 nebbfgs> steps:    200    -170.9218063        0.1548104679       53.55%  12.2             0.15339E-03        3.0748    
 rwg> NEB coordinates were saved to xyz file "neb.200.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.200"
 nebbfgs> Energy rose from     -3589.357932     to     -3588.887016     by     0.4709156851     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.357932         0.000000000        -3588.887016         0.000000000    
 nebbfgs> Energy rose from     -3589.357932     to     -3589.336291     by     0.2164057447E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.357932         0.000000000        -3589.336291         0.000000000    
 nebbfgs> steps:    201    -170.9217119        0.1576611926       53.54%  12.2             0.15346E-03        3.0748    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.355950     to     -3588.896811     by     0.4591389072     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.355950         0.000000000        -3588.896811         0.000000000    
 nebbfgs> steps:    202    -170.9208035        0.1625046918       53.46%  12.2             0.15325E-02        3.0748    
 nebbfgs> Energy rose from     -3589.336874     to     -3588.968255     by     0.3686188468     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.336874         0.000000000        -3588.968255         0.000000000    
 nebbfgs> steps:    203    -170.9200917        0.1576048100       53.39%  12.2             0.12021E-02        3.0748    
 nebbfgs> Energy rose from     -3589.321925     to     -3588.827228     by     0.4946966984     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.321925         0.000000000        -3588.827228         0.000000000    
 nebbfgs> Energy rose from     -3589.321925     to     -3589.298061     by     0.2386347578E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.321925         0.000000000        -3589.298061         0.000000000    
 nebbfgs> steps:    204    -170.9199866        0.1580115399       53.39%  12.2             0.15307E-03        3.0748    
 nebbfgs> Energy rose from     -3589.319718     to     -3588.967776     by     0.3519418889     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.319718         0.000000000        -3588.967776         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.167026983    
 nebbfgs> steps:    205    -170.9190108        0.1604233486       53.31%  12.3             0.13969E-02        3.1670    
 nebbfgs> Energy rose from     -3589.299227     to     -3588.801124     by     0.4981033993     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.299227         0.000000000        -3588.801124         0.000000000    
 nebbfgs> Energy rose from     -3589.299227     to     -3589.275251     by     0.2397634105E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.299227         0.000000000        -3589.275251         0.000000000    
 nebbfgs> steps:    206    -170.9189060        0.1626840469       53.30%  12.3             0.15564E-03        3.1670    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.297025     to     -3588.797676     by     0.4993493402     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.297025         0.000000000        -3588.797676         0.000000000    
 nebbfgs> Energy rose from     -3589.297025     to     -3589.272915     by     0.2411056655E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.297025         0.000000000        -3589.272915         0.000000000    
 nebbfgs> steps:    207    -170.9188002        0.1624183372       53.29%  12.3             0.15575E-03        3.1670    
 nebbfgs> Energy rose from     -3589.294805     to     -3588.844974     by     0.4498311889     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.294805         0.000000000        -3588.844974         0.000000000    
 nebbfgs> Energy rose from     -3589.294805     to     -3589.271717     by     0.2308795873E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.294805         0.000000000        -3589.271717         0.000000000    
 nebbfgs> steps:    208    -170.9186975        0.1625909665       53.29%  12.3             0.15563E-03        3.1670    
 nebbfgs> Energy rose from     -3589.292648     to     -3588.822429     by     0.4702193634     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.292648         0.000000000        -3588.822429         0.000000000    
 nebbfgs> Energy rose from     -3589.292648     to     -3589.270623     by     0.2202539594E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.292648         0.000000000        -3589.270623         0.000000000    
 nebbfgs> steps:    209    -170.9186015        0.1623661580       53.28%  12.3             0.15486E-03        3.1670    
 nebbfgs> Energy rose from     -3589.290631     to     -3588.871623     by     0.4190076528     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.290631         0.000000000        -3588.871623         0.000000000    
 nebbfgs> Energy rose from     -3589.290631     to     -3589.268515     by     0.2211597987E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.290631         0.000000000        -3589.268515         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.262037792    
 nebbfgs> steps:    210    -170.9185023        0.1625642879       53.27%  12.3             0.15529E-03        3.2620    
 nebbfgs> Energy rose from     -3589.288549     to     -3588.864079     by     0.4244700735     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.288549         0.000000000        -3588.864079         0.000000000    
 nebbfgs> Energy rose from     -3589.288549     to     -3589.265954     by     0.2259435793E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.288549         0.000000000        -3589.265954         0.000000000    
 nebbfgs> steps:    211    -170.9184012        0.1657584872       53.26%  12.3             0.15640E-03        3.2620    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.286425     to     -3588.821206     by     0.4652184509     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.286425         0.000000000        -3588.821206         0.000000000    
 nebbfgs> Energy rose from     -3589.286425     to     -3589.263827     by     0.2259799875E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.286425         0.000000000        -3589.263827         0.000000000    
 nebbfgs> steps:    212    -170.9183018        0.1657735567       53.25%  12.3             0.15637E-03        3.2620    
 nebbfgs> Energy rose from     -3589.284338     to     -3588.927963     by     0.3563748096     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.284338         0.000000000        -3588.927963         0.000000000    
 nebbfgs> steps:    213    -170.9173923        0.1695317139       53.16%  12.3             0.15036E-02        3.2620    
 nebbfgs> Energy rose from     -3589.265238     to     -3588.706488     by     0.5587493500     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.265238         0.000000000        -3588.706488         0.000000000    
 nebbfgs> steps:    214    -170.9164195        0.1776956237       53.07%  12.4             0.15442E-02        3.2620    
 nebbfgs> Energy rose from     -3589.244810     to     -3588.807210     by     0.4375999680     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.244810         0.000000000        -3588.807210         0.000000000    
 nebbfgs> Energy rose from     -3589.244810     to     -3589.221092     by     0.2371870715E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.244810         0.000000000        -3589.221092         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.359898926    
 nebbfgs> steps:    215    -170.9163120        0.1782367495       53.06%  12.4             0.15461E-03        3.3599    
 nebbfgs> Energy rose from     -3589.242553     to     -3588.772963     by     0.4695901420     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.242553         0.000000000        -3588.772963         0.000000000    
 nebbfgs> Energy rose from     -3589.242553     to     -3589.217445     by     0.2510748639E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.242553         0.000000000        -3589.217445         0.000000000    
 nebbfgs> steps:    216    -170.9162000        0.1823219742       53.05%  12.4             0.15617E-03        3.3599    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.240199     to     -3588.629013     by     0.6111862786     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.240199         0.000000000        -3588.629013         0.000000000    
 nebbfgs> Energy rose from     -3589.240199     to     -3589.214413     by     0.2578601376E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.240199         0.000000000        -3589.214413         0.000000000    
 nebbfgs> steps:    217    -170.9160911        0.1831801049       53.04%  12.4             0.15643E-03        3.3599    
 nebbfgs> Energy rose from     -3589.237913     to     -3589.003302     by     0.2346109568     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.237913         0.000000000        -3589.003302         0.000000000    
 nebbfgs> steps:    218    -170.9154087        0.1899833585       52.98%  12.4             0.10389E-02        3.3599    
 nebbfgs> Energy rose from     -3589.223583     to     -3588.707014     by     0.5165688643     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.223583         0.000000000        -3588.707014         0.000000000    
 nebbfgs> Energy rose from     -3589.223583     to     -3589.200115     by     0.2346822291E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.223583         0.000000000        -3589.200115         0.000000000    
 nebbfgs> steps:    219    -170.9153069        0.1909579713       52.97%  12.4             0.14918E-03        3.3599    
 nebbfgs> Energy rose from     -3589.221444     to     -3588.608002     by     0.6134424215     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.221444         0.000000000        -3588.608002         0.000000000    
 nebbfgs> Energy rose from     -3589.221444     to     -3589.195800     by     0.2564442275E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.221444         0.000000000        -3589.195800         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.460695894    
 nebbfgs> steps:    220    -170.9151975        0.1920990715       52.96%  12.4             0.15412E-03        3.4607    
 nebbfgs> Energy rose from     -3589.219148     to     -3588.681083     by     0.5380648633     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.219148         0.000000000        -3588.681083         0.000000000    
 nebbfgs> Energy rose from     -3589.219148     to     -3589.192966     by     0.2618114697E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.219148         0.000000000        -3589.192966         0.000000000    
 nebbfgs> steps:    221    -170.9150818        0.1970234363       52.95%  12.4             0.15449E-03        3.4607    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.216719     to     -3588.487247     by     0.7294718927     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.216719         0.000000000        -3588.487247         0.000000000    
 nebbfgs> Energy rose from     -3589.216719     to     -3589.194812     by     0.2190719326E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.216719         0.000000000        -3589.194812         0.000000000    
 nebbfgs> steps:    222    -170.9149977        0.1976240220       52.94%  12.4             0.15063E-03        3.4607    
 nebbfgs> Energy rose from     -3589.214953     to     -3588.566636     by     0.6483168331     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.214953         0.000000000        -3588.566636         0.000000000    
 nebbfgs> steps:    223    -170.9141426        0.2142202861       52.85%  12.5             0.15189E-02        3.4607    
 nebbfgs> Energy rose from     -3589.196994     to     -3588.980811     by     0.2161829586     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.196994         0.000000000        -3588.980811         0.000000000    
 nebbfgs> steps:    224    -170.9135920        0.2175449174       52.81%  12.5             0.10807E-02        3.4607    
 nebbfgs> Energy rose from     -3589.185433     to     -3588.825105     by     0.3603276567     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.185433         0.000000000        -3588.825105         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.564516770    
 nebbfgs> steps:    225    -170.9130513        0.2221960631       52.84%  12.5             0.15263E-02        3.5645    
 writeprofile> NEB profile was saved to file "neb.EofS.225"
 nebbfgs> Energy rose from     -3589.174078     to     -3588.444288     by     0.7297897864     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.174078         0.000000000        -3588.444288         0.000000000    
 nebbfgs> steps:    226    -170.9120951        0.2156299820       52.86%  12.5             0.15889E-02        3.5645    
 nebbfgs> Energy rose from     -3589.153996     to     -3588.497456     by     0.6565400257     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.153996         0.000000000        -3588.497456         0.000000000    
 nebbfgs> Energy rose from     -3589.153996     to     -3589.130415     by     0.2358096373E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.153996         0.000000000        -3589.130415         0.000000000    
 nebbfgs> steps:    227    -170.9119940        0.2157469248       52.87%  12.6             0.15772E-03        3.5645    
 nebbfgs> Energy rose from     -3589.151873     to     -3588.356882     by     0.7949914829     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.151873         0.000000000        -3588.356882         0.000000000    
 nebbfgs> Energy rose from     -3589.151873     to     -3589.120828     by     0.3104491063E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.151873         0.000000000        -3589.120828         0.000000000    
 nebbfgs> steps:    228    -170.9118611        0.2153514993       52.87%  12.6             0.16403E-03        3.5645    
 nebbfgs> Energy rose from     -3589.149083     to     -3588.413706     by     0.7353776843     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.149083         0.000000000        -3588.413706         0.000000000    
 nebbfgs> Energy rose from     -3589.149083     to     -3589.117257     by     0.3182672591E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.149083         0.000000000        -3589.117257         0.000000000    
 nebbfgs> steps:    229    -170.9117208        0.2151814995       52.87%  12.6             0.16533E-03        3.5645    
 nebbfgs> Energy rose from     -3589.146137     to     -3588.392697     by     0.7534402870     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.146137         0.000000000        -3588.392697         0.000000000    
 nebbfgs> Energy rose from     -3589.146137     to     -3589.111825     by     0.3431228425E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.146137         0.000000000        -3589.111825         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.671452273    
 nebbfgs> steps:    230    -170.9115683        0.2151143818       52.87%  12.6             0.16740E-03        3.6715    
 nebbfgs> Energy rose from     -3589.142935     to     -3588.419901     by     0.7230334616     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.142935         0.000000000        -3588.419901         0.000000000    
 nebbfgs> Energy rose from     -3589.142935     to     -3589.109627     by     0.3330722813E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.142935         0.000000000        -3589.109627         0.000000000    
 nebbfgs> steps:    231    -170.9114192        0.2193005578       52.88%  12.6             0.16928E-03        3.6715    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.139804     to     -3588.379629     by     0.7601754974     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.139804         0.000000000        -3588.379629         0.000000000    
 nebbfgs> Energy rose from     -3589.139804     to     -3589.117530     by     0.2227385527E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.139804         0.000000000        -3589.117530         0.000000000    
 nebbfgs> steps:    232    -170.9113339        0.2185777185       52.88%  12.6             0.13694E-03        3.6715    
 nebbfgs> Energy rose from     -3589.138013     to     -3588.198720     by     0.9392924697     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.138013         0.000000000        -3588.198720         0.000000000    
 nebbfgs> Energy rose from     -3589.138013     to     -3589.116627     by     0.2138564282E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.138013         0.000000000        -3589.116627         0.000000000    
 nebbfgs> steps:    233    -170.9112584        0.2182457641       52.88%  12.6             0.15672E-03        3.6715    
 nebbfgs> Energy rose from     -3589.136426     to     -3588.174757     by     0.9616685224     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.136426         0.000000000        -3588.174757         0.000000000    
 nebbfgs> steps:    234    -170.9102868        0.2187702548       52.93%  12.6             0.16558E-02        3.6715    
 nebbfgs> Energy rose from     -3589.116023     to     -3588.113351     by      1.002671685     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.116023         0.000000000        -3588.113351         0.000000000    
 nebbfgs> Energy rose from     -3589.116023     to     -3589.086103     by     0.2991948511E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.116023         0.000000000        -3589.086103         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.781595842    
 nebbfgs> steps:    235    -170.9101656        0.2188746866       52.93%  12.6             0.16658E-03        3.7816    
 nebbfgs> Energy rose from     -3589.113478     to     -3588.244027     by     0.8694516306     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.113478         0.000000000        -3588.244027         0.000000000    
 nebbfgs> Energy rose from     -3589.113478     to     -3589.083866     by     0.2961223116E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.113478         0.000000000        -3589.083866         0.000000000    
 nebbfgs> steps:    236    -170.9100399        0.2242527129       52.94%  12.6             0.16760E-03        3.7816    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.110837     to     -3588.204318     by     0.9065189013     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.110837         0.000000000        -3588.204318         0.000000000    
 nebbfgs> Energy rose from     -3589.110837     to     -3589.085819     by     0.2501751421E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.110837         0.000000000        -3589.085819         0.000000000    
 nebbfgs> steps:    237    -170.9099391        0.2250339058       52.94%  12.6             0.16639E-03        3.7816    
 nebbfgs> Energy rose from     -3589.108720     to     -3588.379176     by     0.7295445743     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.108720         0.000000000        -3588.379176         0.000000000    
 nebbfgs> steps:    238    -170.9090272        0.2238282655       53.00%  12.6             0.16602E-02        3.7816    
 nebbfgs> Energy rose from     -3589.089572     to     -3588.268796     by     0.8207759947     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.089572         0.000000000        -3588.268796         0.000000000    
 nebbfgs> Energy rose from     -3589.089572     to     -3589.064628     by     0.2494359589E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.089572         0.000000000        -3589.064628         0.000000000    
 nebbfgs> steps:    239    -170.9089211        0.2240311981       53.01%  12.6             0.16701E-03        3.7816    
 nebbfgs> Energy rose from     -3589.087342     to     -3588.328332     by     0.7590100584     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.087342         0.000000000        -3588.328332         0.000000000    
 nebbfgs> Energy rose from     -3589.087342     to     -3589.066034     by     0.2130791522E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.087342         0.000000000        -3589.066034         0.000000000    
 nebbfgs> Increasing DNEB force constant to      3.895043717    
 nebbfgs> steps:    240    -170.9088338        0.2241063184       53.02%  12.6             0.16865E-03        3.8950    
 nebbfgs> Energy rose from     -3589.085510     to     -3588.345598     by     0.7399113474     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.085510         0.000000000        -3588.345598         0.000000000    
 nebbfgs> Energy rose from     -3589.085510     to     -3589.063198     by     0.2231208300E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.085510         0.000000000        -3589.063198         0.000000000    
 nebbfgs> steps:    241    -170.9087399        0.2284267445       53.02%  12.6             0.16925E-03        3.8950    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.083538     to     -3588.460522     by     0.6230157279     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.083538         0.000000000        -3588.460522         0.000000000    
 nebbfgs> steps:    242    -170.9081804        0.2262286304       53.08%  12.7             0.15181E-02        3.8950    
 nebbfgs> Energy rose from     -3589.071789     to     -3588.291017     by     0.7807716993     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.071789         0.000000000        -3588.291017         0.000000000    
 nebbfgs> steps:    243    -170.9073578        0.2123173444       53.13%  12.7             0.15682E-02        3.8950    
 nebbfgs> Energy rose from     -3589.054514     to     -3588.047053     by      1.007461159     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.054514         0.000000000        -3588.047053         0.000000000    
 nebbfgs> Energy rose from     -3589.054514     to     -3589.026867     by     0.2764687771E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.054514         0.000000000        -3589.026867         0.000000000    
 nebbfgs> steps:    244    -170.9072462        0.2116468184       53.14%  12.7             0.16956E-03        3.8950    
 nebbfgs> Energy rose from     -3589.052170     to     -3588.123076     by     0.9290940898     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.052170         0.000000000        -3588.123076         0.000000000    
 nebbfgs> Energy rose from     -3589.052170     to     -3589.024176     by     0.2799379682E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.052170         0.000000000        -3589.024176         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.011895028    
 nebbfgs> steps:    245    -170.9071298        0.2115245568       53.14%  12.7             0.17090E-03        4.0119    
 nebbfgs> Energy rose from     -3589.049726     to     -3588.127350     by     0.9223759868     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.049726         0.000000000        -3588.127350         0.000000000    
 nebbfgs> Energy rose from     -3589.049726     to     -3589.019797     by     0.2992835387E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.049726         0.000000000        -3589.019797         0.000000000    
 nebbfgs> steps:    246    -170.9070032        0.2167952355       53.15%  12.7             0.17268E-03        4.0119    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.047067     to     -3588.101633     by     0.9454339956     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.047067         0.000000000        -3588.101633         0.000000000    
 nebbfgs> Energy rose from     -3589.047067     to     -3589.018018     by     0.2904932158E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.047067         0.000000000        -3589.018018         0.000000000    
 nebbfgs> steps:    247    -170.9068823        0.2172621364       53.16%  12.7             0.17177E-03        4.0119    
 nebbfgs> Energy rose from     -3589.044527     to     -3588.389067     by     0.6554602993     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.044527         0.000000000        -3588.389067         0.000000000    
 nebbfgs> Energy rose from     -3589.044527     to     -3589.021073     by     0.2345455057E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.044527         0.000000000        -3589.021073         0.000000000    
 nebbfgs> steps:    248    -170.9067824        0.2171726669       53.16%  12.7             0.14733E-03        4.0119    
 nebbfgs> Energy rose from     -3589.042430     to     -3588.126440     by     0.9159905354     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.042430         0.000000000        -3588.126440         0.000000000    
 nebbfgs> Energy rose from     -3589.042430     to     -3589.013891     by     0.2853923025E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.042430         0.000000000        -3589.013891         0.000000000    
 nebbfgs> steps:    249    -170.9066621        0.2172921839       53.17%  12.7             0.17363E-03        4.0119    
 nebbfgs> Energy rose from     -3589.039904     to     -3588.144389     by     0.8955158468     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.039904         0.000000000        -3588.144389         0.000000000    
 nebbfgs> Energy rose from     -3589.039904     to     -3589.011058     by     0.2884647884E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.039904         0.000000000        -3589.011058         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.132251879    
 nebbfgs> steps:    250    -170.9065395        0.2174194287       53.17%  12.8             0.17418E-03        4.1323    
 writeprofile> NEB profile was saved to file "neb.EofS.250"
 nebbfgs> Energy rose from     -3589.037329     to     -3588.091028     by     0.9463008674     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.037329         0.000000000        -3588.091028         0.000000000    
 nebbfgs> Energy rose from     -3589.037329     to     -3589.004980     by     0.3234885496E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.037329         0.000000000        -3589.004980         0.000000000    
 nebbfgs> steps:    251    -170.9064010        0.2226066527       53.18%  12.8             0.17759E-03        4.1323    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.034420     to     -3588.017133     by      1.017287326     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.034420         0.000000000        -3588.017133         0.000000000    
 nebbfgs> Energy rose from     -3589.034420     to     -3589.002213     by     0.3220686733E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.034420         0.000000000        -3589.002213         0.000000000    
 nebbfgs> steps:    252    -170.9062660        0.2231920860       53.18%  12.8             0.17677E-03        4.1323    
 nebbfgs> Energy rose from     -3589.031586     to     -3588.077901     by     0.9536842976     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.031586         0.000000000        -3588.077901         0.000000000    
 nebbfgs> Energy rose from     -3589.031586     to     -3589.000595     by     0.3099043574E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.031586         0.000000000        -3589.000595         0.000000000    
 nebbfgs> steps:    253    -170.9061340        0.2237172168       53.18%  12.8             0.17641E-03        4.1323    
 nebbfgs> Energy rose from     -3589.028813     to     -3587.996861     by      1.031952751     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.028813         0.000000000        -3587.996861         0.000000000    
 nebbfgs> Energy rose from     -3589.028813     to     -3588.994697     by     0.3411636872E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.028813         0.000000000        -3588.994697         0.000000000    
 nebbfgs> steps:    254    -170.9059898        0.2239411109       53.19%  12.8             0.17946E-03        4.1323    
 nebbfgs> Energy rose from     -3589.025785     to     -3587.920351     by      1.105434110     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.025785         0.000000000        -3587.920351         0.000000000    
 nebbfgs> Energy rose from     -3589.025785     to     -3588.988959     by     0.3682546841E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.025785         0.000000000        -3588.988959         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.256219436    
 nebbfgs> steps:    255    -170.9058351        0.2243153564       53.19%  12.8             0.18099E-03        4.2562    
 nebbfgs> Energy rose from     -3589.022538     to     -3587.882401     by      1.140136981     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.022538         0.000000000        -3587.882401         0.000000000    
 nebbfgs> Energy rose from     -3589.022538     to     -3588.982362     by     0.4017590872E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.022538         0.000000000        -3588.982362         0.000000000    
 nebbfgs> steps:    256    -170.9056652        0.2295200493       53.20%  12.8             0.18411E-03        4.2562    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.018969     to     -3587.677981     by      1.340987374     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.018969         0.000000000        -3587.677981         0.000000000    
 nebbfgs> Energy rose from     -3589.018969     to     -3588.978262     by     0.4070719922E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.018969         0.000000000        -3588.978262         0.000000000    
 nebbfgs> steps:    257    -170.9055025        0.2293980016       53.20%  12.8             0.17950E-03        4.2562    
 nebbfgs> Energy rose from     -3589.015552     to     -3588.205688     by     0.8098637789     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.015552         0.000000000        -3588.205688         0.000000000    
 nebbfgs> Energy rose from     -3589.015552     to     -3588.985403     by     0.3014854994E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.015552         0.000000000        -3588.985403         0.000000000    
 nebbfgs> steps:    258    -170.9053774        0.2297022458       53.21%  12.8             0.13896E-03        4.2562    
 nebbfgs> Energy rose from     -3589.012926     to     -3588.254727     by     0.7581991460     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.012926         0.000000000        -3588.254727         0.000000000    
 nebbfgs> Energy rose from     -3589.012926     to     -3588.981295     by     0.3163078351E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.012926         0.000000000        -3588.981295         0.000000000    
 nebbfgs> steps:    259    -170.9052406        0.2298525306       53.21%  12.8             0.15026E-03        4.2562    
 nebbfgs> Energy rose from     -3589.010052     to     -3587.565112     by      1.444939659     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.010052         0.000000000        -3587.565112         0.000000000    
 nebbfgs> Energy rose from     -3589.010052     to     -3588.966900     by     0.4315172408E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.010052         0.000000000        -3588.966900         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.383906019    
 nebbfgs> steps:    260    -170.9050674        0.2301861300       53.21%  12.8             0.18878E-03        4.3839    
 nebbfgs> Energy rose from     -3589.006415     to     -3587.938167     by      1.068248856     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.006415         0.000000000        -3587.938167         0.000000000    
 nebbfgs> Energy rose from     -3589.006415     to     -3588.965852     by     0.4056300115E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.006415         0.000000000        -3588.965852         0.000000000    
 nebbfgs> steps:    261    -170.9048897        0.2367795030       53.22%  12.8             0.18806E-03        4.3839    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3589.002684     to     -3587.918593     by      1.084091131     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.002684         0.000000000        -3587.918593         0.000000000    
 nebbfgs> Energy rose from     -3589.002684     to     -3588.964525     by     0.3815854434E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3589.002684         0.000000000        -3588.964525         0.000000000    
 nebbfgs> steps:    262    -170.9047243        0.2374392822       53.22%  12.8             0.18834E-03        4.3839    
 nebbfgs> Energy rose from     -3588.999210     to     -3588.049118     by     0.9500911972     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.999210         0.000000000        -3588.049118         0.000000000    
 nebbfgs> Energy rose from     -3588.999210     to     -3588.963930     by     0.3528005933E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.999210         0.000000000        -3588.963930         0.000000000    
 nebbfgs> steps:    263    -170.9045716        0.2369667253       53.23%  12.8             0.17837E-03        4.3839    
 nebbfgs> Energy rose from     -3588.996004     to     -3588.020285     by     0.9757193709     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.996004         0.000000000        -3588.020285         0.000000000    
 nebbfgs> Energy rose from     -3588.996004     to     -3588.959031     by     0.3697267553E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.996004         0.000000000        -3588.959031         0.000000000    
 nebbfgs> steps:    264    -170.9044085        0.2363418268       53.23%  12.8             0.18851E-03        4.3839    
 nebbfgs> Energy rose from     -3588.992578     to     -3588.027414     by     0.9651639361     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.992578         0.000000000        -3588.027414         0.000000000    
 nebbfgs> Energy rose from     -3588.992578     to     -3588.955560     by     0.3701756131E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.992578         0.000000000        -3588.955560         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.515423199    
 nebbfgs> steps:    265    -170.9042442        0.2364445766       53.24%  12.8             0.18941E-03        4.5154    
 nebbfgs> Energy rose from     -3588.989129     to     -3587.767401     by      1.221728207     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.989129         0.000000000        -3587.767401         0.000000000    
 nebbfgs> Energy rose from     -3588.989129     to     -3588.946141     by     0.4298739104E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.989129         0.000000000        -3588.946141         0.000000000    
 nebbfgs> steps:    266    -170.9040630        0.2407642618       53.24%  12.8             0.18974E-03        4.5154    
 nebbfgs> Energy rose from     -3588.985324     to     -3587.597537     by      1.387787203     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.985324         0.000000000        -3587.597537         0.000000000    
 nebbfgs> Energy rose from     -3588.985324     to     -3588.939104     by     0.4621963294E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.985324         0.000000000        -3588.939104         0.000000000    
 nebbfgs> steps:    267    -170.9038730        0.2410546217       53.25%  12.8             0.18982E-03        4.5154    
 nebbfgs> Energy rose from     -3588.981332     to     -3588.854653     by     0.1266791903     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.981332         0.000000000        -3588.854653         0.000000000    
 nebbfgs> steps:    268    -170.9034406        0.2516785878       53.25%  12.8             0.38859E-03        4.5154    
 nebbfgs> Energy rose from     -3588.972253     to     -3588.849355     by     0.1228973578     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.972253         0.000000000        -3588.849355         0.000000000    
 nebbfgs> steps:    269    -170.9030078        0.2620381672       53.26%  12.8             0.28279E-03        4.5154    
 nebbfgs> Energy rose from     -3588.963163     to     -3588.517444     by     0.4457193199     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.963163         0.000000000        -3588.517444         0.000000000    
 nebbfgs> Energy rose from     -3588.963163     to     -3588.937665     by     0.2549861101E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.963163         0.000000000        -3588.937665         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.650885895    
 nebbfgs> steps:    270    -170.9028953        0.2642034209       53.26%  12.8             0.62006E-04        4.6509    
 nebbfgs> Energy rose from     -3588.960801     to     -3587.252616     by      1.708184690     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.960801         0.000000000        -3587.252616         0.000000000    
 nebbfgs> Energy rose from     -3588.960801     to     -3588.894010     by     0.6679070577E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.960801         0.000000000        -3588.894010         0.000000000    
 nebbfgs> steps:    271    -170.9026244        0.2759055490       53.26%  12.8             0.13977E-03        4.6509    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.955113     to     -3588.482728     by     0.4723848100     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.955113         0.000000000        -3588.482728         0.000000000    
 nebbfgs> Energy rose from     -3588.955113     to     -3588.927723     by     0.2739052371E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.955113         0.000000000        -3588.927723         0.000000000    
 nebbfgs> steps:    272    -170.9025034        0.2774116152       53.26%  12.8             0.60586E-04        4.6509    
 nebbfgs> Energy rose from     -3588.952572     to     -3586.218277     by      2.734294863     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.952572         0.000000000        -3586.218277         0.000000000    
 nebbfgs> Energy rose from     -3588.952572     to     -3588.856582     by     0.9598970485E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.952572         0.000000000        -3588.856582         0.000000000    
 nebbfgs> steps:    273    -170.9021256        0.2811584647       53.26%  12.8             0.18318E-03        4.6509    
 nebbfgs> Energy rose from     -3588.944638     to     -3586.434123     by      2.510514898     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.944638         0.000000000        -3586.434123         0.000000000    
 nebbfgs> Energy rose from     -3588.944638     to     -3588.848679     by     0.9595850888E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.944638         0.000000000        -3588.848679         0.000000000    
 nebbfgs> steps:    274    -170.9017377        0.2838824992       53.26%  12.8             0.18301E-03        4.6509    
 nebbfgs> Energy rose from     -3588.936491     to     -3586.741911     by      2.194579806     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.936491         0.000000000        -3586.741911         0.000000000    
 nebbfgs> Energy rose from     -3588.936491     to     -3588.843493     by     0.9299851754E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.936491         0.000000000        -3588.843493         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.790412472    
 nebbfgs> steps:    275    -170.9013505        0.2856616281       53.25%  12.8             0.18263E-03        4.7904    
 writeprofile> NEB profile was saved to file "neb.EofS.275"
 nebbfgs> Energy rose from     -3588.928360     to     -3587.232390     by      1.695970193     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.928360         0.000000000        -3587.232390         0.000000000    
 nebbfgs> Energy rose from     -3588.928360     to     -3588.844725     by     0.8363540434E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.928360         0.000000000        -3588.844725         0.000000000    
 nebbfgs> steps:    276    -170.9009878        0.2939951442       53.25%  12.8             0.18122E-03        4.7904    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.920743     to     -3588.195966     by     0.7247771822     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.920743         0.000000000        -3588.195966         0.000000000    
 nebbfgs> Energy rose from     -3588.920743     to     -3588.878859     by     0.4188397225E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.920743         0.000000000        -3588.878859         0.000000000    
 nebbfgs> steps:    277    -170.9008022        0.2950016467       53.25%  12.8             0.10271E-03        4.7904    
 nebbfgs> Energy rose from     -3588.916846     to     -3587.197704     by      1.719142002     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.916846         0.000000000        -3587.197704         0.000000000    
 nebbfgs> Energy rose from     -3588.916846     to     -3588.840926     by     0.7592028771E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.916846         0.000000000        -3588.840926         0.000000000    
 nebbfgs> steps:    278    -170.9004784        0.2946197967       53.25%  12.8             0.18253E-03        4.7904    
 nebbfgs> Energy rose from     -3588.910047     to     -3587.332840     by      1.577206770     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.910047         0.000000000        -3587.332840         0.000000000    
 nebbfgs> Energy rose from     -3588.910047     to     -3588.835925     by     0.7412104352E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.910047         0.000000000        -3588.835925         0.000000000    
 nebbfgs> steps:    279    -170.9001569        0.2945688208       53.26%  12.8             0.18188E-03        4.7904    
 nebbfgs> Energy rose from     -3588.903296     to     -3587.578482     by      1.324813811     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.903296         0.000000000        -3587.578482         0.000000000    
 nebbfgs> Energy rose from     -3588.903296     to     -3588.838049     by     0.6524659234E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.903296         0.000000000        -3588.838049         0.000000000    
 nebbfgs> Increasing DNEB force constant to      4.934124846    
 nebbfgs> steps:    280    -170.8998693        0.2934855807       53.27%  12.8             0.18152E-03        4.9341    
 nebbfgs> Energy rose from     -3588.897255     to     -3587.621810     by      1.275445067     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.897255         0.000000000        -3587.621810         0.000000000    
 nebbfgs> Energy rose from     -3588.897255     to     -3588.836025     by     0.6122959609E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.897255         0.000000000        -3588.836025         0.000000000    
 nebbfgs> steps:    281    -170.8995996        0.2995574520       53.28%  12.8             0.17976E-03        4.9341    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.891592     to     -3587.559967     by      1.331625114     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.891592         0.000000000        -3587.559967         0.000000000    
 nebbfgs> Energy rose from     -3588.891592     to     -3588.836635     by     0.5495723237E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.891592         0.000000000        -3588.836635         0.000000000    
 nebbfgs> steps:    282    -170.8993695        0.2988104934       53.28%  12.8             0.15661E-03        4.9341    
 nebbfgs> Energy rose from     -3588.886760     to     -3588.377778     by     0.5089820130     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.886760         0.000000000        -3588.377778         0.000000000    
 nebbfgs> Energy rose from     -3588.886760     to     -3588.858007     by     0.2875284624E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.886760         0.000000000        -3588.858007         0.000000000    
 nebbfgs> steps:    283    -170.8992425        0.2978126629       53.29%  12.8             0.92321E-04        4.9341    
 nebbfgs> Energy rose from     -3588.884092     to     -3587.678515     by      1.205576325     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.884092         0.000000000        -3587.678515         0.000000000    
 nebbfgs> Energy rose from     -3588.884092     to     -3588.833154     by     0.5093775914E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.884092         0.000000000        -3588.833154         0.000000000    
 nebbfgs> steps:    284    -170.8990263        0.2956998770       53.30%  12.8             0.15970E-03        4.9341    
 nebbfgs> Energy rose from     -3588.879552     to     -3587.394632     by      1.484920010     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.879552         0.000000000        -3587.394632         0.000000000    
 nebbfgs> Energy rose from     -3588.879552     to     -3588.822686     by     0.5686600409E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.879552         0.000000000        -3588.822686         0.000000000    
 nebbfgs> Increasing DNEB force constant to      5.082148592    
 nebbfgs> steps:    285    -170.8987868        0.2935232482       53.31%  12.8             0.18200E-03        5.0821    
 nebbfgs> Energy rose from     -3588.874522     to     -3587.477291     by      1.397231183     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.874522         0.000000000        -3587.477291         0.000000000    
 nebbfgs> Energy rose from     -3588.874522     to     -3588.817999     by     0.5652317077E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.874522         0.000000000        -3588.817999         0.000000000    
 nebbfgs> steps:    286    -170.8985447        0.2982765936       53.33%  12.8             0.18212E-03        5.0821    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.869438     to     -3587.644130     by      1.225308529     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.869438         0.000000000        -3587.644130         0.000000000    
 nebbfgs> Energy rose from     -3588.869438     to     -3588.831175     by     0.3826349651E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.869438         0.000000000        -3588.831175         0.000000000    
 nebbfgs> steps:    287    -170.8983988        0.2942427310       53.34%  12.8             0.12580E-03        5.0821    
 nebbfgs> Energy rose from     -3588.866374     to     -3588.689564     by     0.1768096297     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.866374         0.000000000        -3588.689564         0.000000000    
 nebbfgs> steps:    288    -170.8982093        0.2905711725       53.37%  12.8             0.31039E-03        5.0821    
 nebbfgs> Energy rose from     -3588.862395     to     -3588.813501     by     0.4889363935E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.862395         0.000000000        -3588.813501         0.000000000    
 nebbfgs> steps:    289    -170.8981097        0.2867984837       53.38%  12.8             0.15031E-03        5.0821    
 nebbfgs> Energy rose from     -3588.860304     to     -3588.707028     by     0.1532761921     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.860304         0.000000000        -3588.707028         0.000000000    
 nebbfgs> Increasing DNEB force constant to      5.234613049    
 nebbfgs> steps:    290    -170.8978128        0.2798941250       53.42%  12.8             0.32077E-03        5.2346    
 nebbfgs> Energy rose from     -3588.854069     to     -3588.311648     by     0.5424208851     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.854069         0.000000000        -3588.311648         0.000000000    
 nebbfgs> Energy rose from     -3588.854069     to     -3588.827473     by     0.2659673726E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.854069         0.000000000        -3588.827473         0.000000000    
 nebbfgs> steps:    291    -170.8976981        0.2857669811       53.43%  12.8             0.87972E-04        5.2346    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.851660     to     -3588.692224     by     0.1594366645     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.851660         0.000000000        -3588.692224         0.000000000    
 nebbfgs> steps:    292    -170.8971938        0.2756838345       53.46%  12.8             0.37964E-03        5.2346    
 nebbfgs> Energy rose from     -3588.841069     to     -3587.505035     by      1.336034379     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.841069         0.000000000        -3587.505035         0.000000000    
 nebbfgs> Energy rose from     -3588.841069     to     -3588.787239     by     0.5383020888E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.841069         0.000000000        -3588.787239         0.000000000    
 nebbfgs> steps:    293    -170.8969631        0.2720226373       53.48%  12.8             0.16357E-03        5.2346    
 nebbfgs> Energy rose from     -3588.836226     to     -3587.101524     by      1.734701762     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.836226         0.000000000        -3587.101524         0.000000000    
 nebbfgs> Energy rose from     -3588.836226     to     -3588.772714     by     0.6351161150E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.836226         0.000000000        -3588.772714         0.000000000    
 nebbfgs> steps:    294    -170.8966916        0.2684702142       53.49%  12.8             0.18860E-03        5.2346    
 nebbfgs> Energy rose from     -3588.830523     to     -3587.122084     by      1.708439410     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.830523         0.000000000        -3587.122084         0.000000000    
 nebbfgs> Energy rose from     -3588.830523     to     -3588.766293     by     0.6423033061E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.830523         0.000000000        -3588.766293         0.000000000    
 nebbfgs> Increasing DNEB force constant to      5.391651441    
 nebbfgs> steps:    295    -170.8964148        0.2655320156       53.51%  12.8             0.18830E-03        5.3917    
 nebbfgs> Energy rose from     -3588.824711     to     -3587.135153     by      1.689557830     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.824711         0.000000000        -3587.135153         0.000000000    
 nebbfgs> Energy rose from     -3588.824711     to     -3588.759521     by     0.6518962178E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.824711         0.000000000        -3588.759521         0.000000000    
 nebbfgs> steps:    296    -170.8961317        0.2702598785       53.52%  12.8             0.18833E-03        5.3917    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.818766     to     -3588.151130     by     0.6676365911     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.818766         0.000000000        -3588.151130         0.000000000    
 nebbfgs> Energy rose from     -3588.818766     to     -3588.786450     by     0.3231656050E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.818766         0.000000000        -3588.786450         0.000000000    
 nebbfgs> steps:    297    -170.8959913        0.2682271251       53.53%  12.8             0.10679E-03        5.3917    
 nebbfgs> Energy rose from     -3588.815817     to     -3586.901194     by      1.914623109     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.815817         0.000000000        -3586.901194         0.000000000    
 nebbfgs> Energy rose from     -3588.815817     to     -3588.756205     by     0.5961166569E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.815817         0.000000000        -3588.756205         0.000000000    
 nebbfgs> steps:    298    -170.8957459        0.2656678153       53.55%  12.8             0.18692E-03        5.3917    
 nebbfgs> Energy rose from     -3588.810664     to     -3586.997880     by      1.812783586     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.810664         0.000000000        -3586.997880         0.000000000    
 nebbfgs> Energy rose from     -3588.810664     to     -3588.752004     by     0.5866029972E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.810664         0.000000000        -3588.752004         0.000000000    
 nebbfgs> steps:    299    -170.8955003        0.2641894004       53.56%  12.8             0.18640E-03        5.3917    
 nebbfgs> Energy rose from     -3588.805506     to     -3587.126938     by      1.678567855     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.805506         0.000000000        -3587.126938         0.000000000    
 nebbfgs> Energy rose from     -3588.805506     to     -3588.747667     by     0.5783914529E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.805506         0.000000000        -3588.747667         0.000000000    
 nebbfgs> Increasing DNEB force constant to      5.553400984    
 nebbfgs> steps:    300    -170.8952526        0.2635543740       53.58%  12.8             0.18607E-03        5.5534    
 rwg> NEB coordinates were saved to xyz file "neb.300.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.300"
 nebbfgs> Energy rose from     -3588.800304     to     -3587.291749     by      1.508554788     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.800304         0.000000000        -3587.291749         0.000000000    
 nebbfgs> Energy rose from     -3588.800304     to     -3588.741179     by     0.5912487420E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.800304         0.000000000        -3588.741179         0.000000000    
 nebbfgs> steps:    301    -170.8949911        0.2702161781       53.60%  12.8             0.18621E-03        5.5534    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.794813     to     -3587.875765     by     0.9190482388     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.794813         0.000000000        -3587.875765         0.000000000    
 nebbfgs> Energy rose from     -3588.794813     to     -3588.757938     by     0.3687527824E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.794813         0.000000000        -3588.757938         0.000000000    
 nebbfgs> steps:    302    -170.8948321        0.2703018323       53.61%  12.8             0.13802E-03        5.5534    
 nebbfgs> Energy rose from     -3588.791475     to     -3587.090932     by      1.700543184     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.791475         0.000000000        -3587.090932         0.000000000    
 nebbfgs> Energy rose from     -3588.791475     to     -3588.742507     by     0.4896750574E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.791475         0.000000000        -3588.742507         0.000000000    
 nebbfgs> steps:    303    -170.8946264        0.2702555416       53.63%  12.8             0.18621E-03        5.5534    
 nebbfgs> Energy rose from     -3588.787154     to     -3587.214047     by      1.573106516     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.787154         0.000000000        -3587.214047         0.000000000    
 nebbfgs> Energy rose from     -3588.787154     to     -3588.739936     by     0.4721758493E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.787154         0.000000000        -3588.739936         0.000000000    
 nebbfgs> steps:    304    -170.8944247        0.2704378344       53.64%  12.8             0.18601E-03        5.5534    
 nebbfgs> Energy rose from     -3588.782918     to     -3587.311969     by      1.470948743     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.782918         0.000000000        -3587.311969         0.000000000    
 nebbfgs> Energy rose from     -3588.782918     to     -3588.737951     by     0.4496683488E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.782918         0.000000000        -3588.737951         0.000000000    
 nebbfgs> Increasing DNEB force constant to      5.720003014    
 nebbfgs> steps:    305    -170.8942299        0.2703743936       53.66%  12.8             0.18587E-03        5.7200    
 nebbfgs> Energy rose from     -3588.778828     to     -3587.389317     by      1.389510892     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.778828         0.000000000        -3587.389317         0.000000000    
 nebbfgs> Energy rose from     -3588.778828     to     -3588.732292     by     0.4653621305E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.778828         0.000000000        -3588.732292         0.000000000    
 nebbfgs> steps:    306    -170.8940279        0.2773126928       53.68%  12.8             0.18533E-03        5.7200    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.774586     to     -3587.123284     by      1.651301371     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.774586         0.000000000        -3587.123284         0.000000000    
 nebbfgs> Energy rose from     -3588.774586     to     -3588.728647     by     0.4593896597E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.774586         0.000000000        -3588.728647         0.000000000    
 nebbfgs> steps:    307    -170.8938367        0.2785561040       53.70%  12.8             0.18526E-03        5.7200    
 nebbfgs> Energy rose from     -3588.770572     to     -3588.197465     by     0.5731064228     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.770572         0.000000000        -3588.197465         0.000000000    
 nebbfgs> Energy rose from     -3588.770572     to     -3588.744615     by     0.2595623541E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.770572         0.000000000        -3588.744615         0.000000000    
 nebbfgs> steps:    308    -170.8937215        0.2786463103       53.71%  12.8             0.11963E-03        5.7200    
 nebbfgs> Energy rose from     -3588.768151     to     -3587.192819     by      1.575332255     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.768151         0.000000000        -3587.192819         0.000000000    
 nebbfgs> Energy rose from     -3588.768151     to     -3588.724282     by     0.4386868827E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.768151         0.000000000        -3588.724282         0.000000000    
 nebbfgs> steps:    309    -170.8935433        0.2783399238       53.72%  12.8             0.18736E-03        5.7200    
 nebbfgs> Energy rose from     -3588.764409     to     -3587.429280     by      1.335128515     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.764409         0.000000000        -3587.429280         0.000000000    
 nebbfgs> Energy rose from     -3588.764409     to     -3588.722749     by     0.4165940192E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.764409         0.000000000        -3588.722749         0.000000000    
 nebbfgs> Increasing DNEB force constant to      5.891603104    
 nebbfgs> steps:    310    -170.8933612        0.2781973785       53.74%  12.8             0.18630E-03        5.8916    
 nebbfgs> Energy rose from     -3588.760584     to     -3587.570877     by      1.189707269     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.760584         0.000000000        -3587.570877         0.000000000    
 nebbfgs> Energy rose from     -3588.760584     to     -3588.714038     by     0.4654660343E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.760584         0.000000000        -3588.714038         0.000000000    
 nebbfgs> steps:    311    -170.8931596        0.2843507072       53.76%  12.8             0.18532E-03        5.8916    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.756352     to     -3587.277766     by      1.478585618     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.756352         0.000000000        -3587.277766         0.000000000    
 nebbfgs> Energy rose from     -3588.756352     to     -3588.711907     by     0.4444450251E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.756352         0.000000000        -3588.711907         0.000000000    
 nebbfgs> steps:    312    -170.8929727        0.2853316509       53.77%  12.8             0.18646E-03        5.8916    
 nebbfgs> Energy rose from     -3588.752426     to     -3588.088535     by     0.6638909953     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.752426         0.000000000        -3588.088535         0.000000000    
 nebbfgs> Energy rose from     -3588.752426     to     -3588.725739     by     0.2668716041E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.752426         0.000000000        -3588.725739         0.000000000    
 nebbfgs> steps:    313    -170.8928561        0.2856859761       53.79%  12.8             0.12681E-03        5.8916    
 nebbfgs> Energy rose from     -3588.749977     to     -3587.111712     by      1.638265010     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.749977         0.000000000        -3587.111712         0.000000000    
 nebbfgs> Energy rose from     -3588.749977     to     -3588.704343     by     0.4563380677E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.749977         0.000000000        -3588.704343         0.000000000    
 nebbfgs> steps:    314    -170.8926701        0.2858892215       53.80%  12.8             0.18504E-03        5.8916    
 nebbfgs> Energy rose from     -3588.746072     to     -3587.940246     by     0.8058263865     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.746072         0.000000000        -3587.940246         0.000000000    
 nebbfgs> Energy rose from     -3588.746072     to     -3588.714831     by     0.3124147007E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.746072         0.000000000        -3588.714831         0.000000000    
 nebbfgs> Increasing DNEB force constant to      6.068351197    
 nebbfgs> steps:    315    -170.8925338        0.2864298731       53.81%  12.8             0.13922E-03        6.0684    
 nebbfgs> Energy rose from     -3588.743210     to     -3587.538024     by      1.205185551     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.743210         0.000000000        -3587.538024         0.000000000    
 nebbfgs> Energy rose from     -3588.743210     to     -3588.694537     by     0.4867235000E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.743210         0.000000000        -3588.694537         0.000000000    
 nebbfgs> steps:    316    -170.8923202        0.2914257078       53.83%  12.8             0.18458E-03        6.0684    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.738723     to     -3586.724575     by      2.014148761     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.738723         0.000000000        -3586.724575         0.000000000    
 nebbfgs> Energy rose from     -3588.738723     to     -3588.686615     by     0.5210805493E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.738723         0.000000000        -3588.686615         0.000000000    
 nebbfgs> steps:    317    -170.8921190        0.2876060426       53.84%  12.8             0.18660E-03        6.0684    
 nebbfgs> Energy rose from     -3588.734498     to     -3588.543233     by     0.1912653423     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.734498         0.000000000        -3588.543233         0.000000000    
 nebbfgs> steps:    318    -170.8916805        0.2929820149       53.88%  12.8             0.48690E-03        6.0684    
 nebbfgs> Energy rose from     -3588.725290     to     -3588.446227     by     0.2790633440     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.725290         0.000000000        -3588.446227         0.000000000    
 nebbfgs> steps:    319    -170.8910425        0.2995930684       53.92%  12.9             0.57273E-03        6.0684    
 nebbfgs> Energy rose from     -3588.711893     to     -3588.229590     by     0.4823023267     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.711893         0.000000000        -3588.229590         0.000000000    
 nebbfgs> Energy rose from     -3588.711893     to     -3588.686286     by     0.2560620836E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.711893         0.000000000        -3588.686286         0.000000000    
 nebbfgs> Increasing DNEB force constant to      6.250401733    
 nebbfgs> steps:    320    -170.8909291        0.2997072335       53.93%  12.9             0.86375E-04        6.2504    
 nebbfgs> Energy rose from     -3588.709511     to     -3587.385161     by      1.324350234     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.709511         0.000000000        -3587.385161         0.000000000    
 nebbfgs> Energy rose from     -3588.709511     to     -3588.653476     by     0.5603497314E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.709511         0.000000000        -3588.653476         0.000000000    
 nebbfgs> steps:    321    -170.8906879        0.3060680833       53.94%  12.9             0.18385E-03        6.2504    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.704445     to     -3586.961120     by      1.743325152     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.704445         0.000000000        -3586.961120         0.000000000    
 nebbfgs> Energy rose from     -3588.704445     to     -3588.644140     by     0.6030532808E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.704445         0.000000000        -3588.644140         0.000000000    
 nebbfgs> steps:    322    -170.8904451        0.3055873158       53.95%  12.9             0.18425E-03        6.2504    
 nebbfgs> Energy rose from     -3588.699347     to     -3588.424249     by     0.2750977054     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.699347         0.000000000        -3588.424249         0.000000000    
 nebbfgs> steps:    323    -170.8896264        0.3097056954       53.97%  12.9             0.59486E-03        6.2504    
 nebbfgs> Energy rose from     -3588.682154     to     -3588.133827     by     0.5483264679     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.682154         0.000000000        -3588.133827         0.000000000    
 nebbfgs> Energy rose from     -3588.682154     to     -3588.651320     by     0.3083398495E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.682154         0.000000000        -3588.651320         0.000000000    
 nebbfgs> steps:    324    -170.8894903        0.3100753164       53.98%  12.9             0.88882E-04        6.2504    
 nebbfgs> Energy rose from     -3588.679297     to     -3586.916498     by      1.762799142     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.679297         0.000000000        -3586.916498         0.000000000    
 nebbfgs> Energy rose from     -3588.679297     to     -3588.607474     by     0.7182250800E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.679297         0.000000000        -3588.607474         0.000000000    
 nebbfgs> Increasing DNEB force constant to      6.437913785    
 nebbfgs> steps:    325    -170.8891911        0.3111370462       53.98%  12.9             0.18899E-03        6.4379    
 writeprofile> NEB profile was saved to file "neb.EofS.325"
 nebbfgs> Energy rose from     -3588.673014     to     -3587.145338     by      1.527676171     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.673014         0.000000000        -3587.145338         0.000000000    
 nebbfgs> Energy rose from     -3588.673014     to     -3588.601335     by     0.7167883852E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.673014         0.000000000        -3588.601335         0.000000000    
 nebbfgs> steps:    326    -170.8888823        0.3217199997       53.99%  12.9             0.18867E-03        6.4379    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.666527     to     -3586.999868     by      1.666659668     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.666527         0.000000000        -3586.999868         0.000000000    
 nebbfgs> Energy rose from     -3588.666527     to     -3588.593056     by     0.7347098294E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.666527         0.000000000        -3588.593056         0.000000000    
 nebbfgs> steps:    327    -170.8885703        0.3248506953       54.00%  12.9             0.18957E-03        6.4379    
 nebbfgs> Energy rose from     -3588.659976     to     -3588.132773     by     0.5272026424     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.659976         0.000000000        -3588.132773         0.000000000    
 nebbfgs> Energy rose from     -3588.659976     to     -3588.623913     by     0.3606242245E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.659976         0.000000000        -3588.623913         0.000000000    
 nebbfgs> steps:    328    -170.8884059        0.3257737541       54.00%  12.9             0.98737E-04        6.4379    
 nebbfgs> Energy rose from     -3588.656524     to     -3587.332862     by      1.323661705     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.656524         0.000000000        -3587.332862         0.000000000    
 nebbfgs> Energy rose from     -3588.656524     to     -3588.584825     by     0.7169915162E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.656524         0.000000000        -3588.584825         0.000000000    
 nebbfgs> steps:    329    -170.8880883        0.3272984347       54.01%  12.9             0.18758E-03        6.4379    
 nebbfgs> Energy rose from     -3588.649853     to     -3587.289186     by      1.360667527     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.649853         0.000000000        -3587.289186         0.000000000    
 nebbfgs> Energy rose from     -3588.649853     to     -3588.576620     by     0.7323380858E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.649853         0.000000000        -3588.576620         0.000000000    
 nebbfgs> Increasing DNEB force constant to      6.631051199    
 nebbfgs> steps:    330    -170.8877647        0.3282591392       54.01%  12.9             0.18660E-03        6.6311    
 nebbfgs> Energy rose from     -3588.643058     to     -3587.237740     by      1.405318137     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.643058         0.000000000        -3587.237740         0.000000000    
 nebbfgs> Energy rose from     -3588.643058     to     -3588.568292     by     0.7476606915E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.643058         0.000000000        -3588.568292         0.000000000    
 nebbfgs> steps:    331    -170.8874351        0.3383843731       54.01%  12.9             0.18639E-03        6.6311    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.636137     to     -3587.955934     by     0.6802023486     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.636137         0.000000000        -3587.955934         0.000000000    
 nebbfgs> Energy rose from     -3588.636137     to     -3588.597281     by     0.3885627109E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.636137         0.000000000        -3588.597281         0.000000000    
 nebbfgs> steps:    332    -170.8872631        0.3395954834       54.02%  12.9             0.10875E-03        6.6311    
 nebbfgs> Energy rose from     -3588.632524     to     -3588.114210     by     0.5183146812     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.632524         0.000000000        -3588.114210         0.000000000    
 nebbfgs> Energy rose from     -3588.632524     to     -3588.598647     by     0.3387741965E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.632524         0.000000000        -3588.598647         0.000000000    
 nebbfgs> steps:    333    -170.8871095        0.3404539638       54.02%  12.9             0.10470E-03        6.6311    
 nebbfgs> Energy rose from     -3588.629300     to     -3587.529084     by      1.100215946     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.629300         0.000000000        -3587.529084         0.000000000    
 nebbfgs> Energy rose from     -3588.629300     to     -3588.569016     by     0.6028415077E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.629300         0.000000000        -3588.569016         0.000000000    
 nebbfgs> steps:    334    -170.8868408        0.3411637610       54.03%  12.9             0.18527E-03        6.6311    
 nebbfgs> Energy rose from     -3588.623656     to     -3587.621021     by      1.002635458     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.623656         0.000000000        -3587.621021         0.000000000    
 nebbfgs> Energy rose from     -3588.623656     to     -3588.563846     by     0.5980954411E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.623656         0.000000000        -3588.563846         0.000000000    
 nebbfgs> Increasing DNEB force constant to      6.829982735    
 nebbfgs> steps:    335    -170.8865706        0.3412943404       54.03%  12.9             0.18334E-03        6.8300    
 nebbfgs> Energy rose from     -3588.617983     to     -3587.543603     by      1.074379384     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.617983         0.000000000        -3587.543603         0.000000000    
 nebbfgs> Energy rose from     -3588.617983     to     -3588.556460     by     0.6152287863E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.617983         0.000000000        -3588.556460         0.000000000    
 nebbfgs> steps:    336    -170.8862957        0.3510314965       54.03%  12.9             0.18216E-03        6.8300    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.612210     to     -3587.607174     by      1.005036565     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.612210         0.000000000        -3587.607174         0.000000000    
 nebbfgs> Energy rose from     -3588.612210     to     -3588.559996     by     0.5221362312E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.612210         0.000000000        -3588.559996         0.000000000    
 nebbfgs> steps:    337    -170.8860676        0.3527622126       54.04%  12.9             0.15714E-03        6.8300    
 nebbfgs> Energy rose from     -3588.607420     to     -3587.988435     by     0.6189848200     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.607420         0.000000000        -3587.988435         0.000000000    
 nebbfgs> Energy rose from     -3588.607420     to     -3588.567478     by     0.3994145395E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.607420         0.000000000        -3588.567478         0.000000000    
 nebbfgs> steps:    338    -170.8858863        0.3536604395       54.04%  12.9             0.12917E-03        6.8300    
 nebbfgs> Energy rose from     -3588.603613     to     -3587.589964     by      1.013649170     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.603613         0.000000000        -3587.589964         0.000000000    
 nebbfgs> Energy rose from     -3588.603613     to     -3588.545466     by     0.5814656695E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.603613         0.000000000        -3588.545466         0.000000000    
 nebbfgs> steps:    339    -170.8856248        0.3546193886       54.05%  12.9             0.18346E-03        6.8300    
 nebbfgs> Energy rose from     -3588.598122     to     -3587.596538     by      1.001583980     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.598122         0.000000000        -3587.596538         0.000000000    
 nebbfgs> Energy rose from     -3588.598122     to     -3588.539544     by     0.5857769888E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.598122         0.000000000        -3588.539544         0.000000000    
 nebbfgs> Increasing DNEB force constant to      7.034882217    
 nebbfgs> steps:    340    -170.8853608        0.3551202154       54.06%  12.9             0.18233E-03        7.0349    
 nebbfgs> Energy rose from     -3588.592578     to     -3587.596801     by     0.9957765457     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.592578         0.000000000        -3587.596801         0.000000000    
 nebbfgs> Energy rose from     -3588.592578     to     -3588.532967     by     0.5961067673E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.592578         0.000000000        -3588.532967         0.000000000    
 nebbfgs> steps:    341    -170.8850912        0.3660923471       54.07%  12.9             0.18216E-03        7.0349    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.586916     to     -3587.923932     by     0.6629843007     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.586916         0.000000000        -3587.923932         0.000000000    
 nebbfgs> Energy rose from     -3588.586916     to     -3588.550357     by     0.3655866836E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.586916         0.000000000        -3588.550357         0.000000000    
 nebbfgs> steps:    342    -170.8849297        0.3691204581       54.07%  12.9             0.12446E-03        7.0349    
 nebbfgs> Energy rose from     -3588.583524     to     -3588.311427     by     0.2720976524     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.583524         0.000000000        -3588.311427         0.000000000    
 nebbfgs> steps:    343    -170.8839675        0.3763077421       54.12%  12.9             0.79272E-03        7.0349    
 nebbfgs> Energy rose from     -3588.563317     to     -3587.683009     by     0.8803074972     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.563317         0.000000000        -3587.683009         0.000000000    
 nebbfgs> Energy rose from     -3588.563317     to     -3588.513434     by     0.4988266722E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.563317         0.000000000        -3588.513434         0.000000000    
 nebbfgs> steps:    344    -170.8837428        0.3763007156       54.13%  12.9             0.17833E-03        7.0349    
 nebbfgs> Energy rose from     -3588.558599     to     -3587.507789     by      1.050809538     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.558599         0.000000000        -3587.507789         0.000000000    
 nebbfgs> Energy rose from     -3588.558599     to     -3588.506907     by     0.5169183768E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.558599         0.000000000        -3588.506907         0.000000000    
 nebbfgs> Increasing DNEB force constant to      7.245928683    
 nebbfgs> steps:    345    -170.8835170        0.3760567383       54.14%  12.9             0.17840E-03        7.2459    
 nebbfgs> Energy rose from     -3588.553856     to     -3587.702072     by     0.8517840403     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.553856         0.000000000        -3587.702072         0.000000000    
 nebbfgs> Energy rose from     -3588.553856     to     -3588.503525     by     0.5033076398E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.553856         0.000000000        -3588.503525         0.000000000    
 nebbfgs> steps:    346    -170.8832888        0.3861517717       54.16%  12.9             0.17734E-03        7.2459    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.549065     to     -3588.137913     by     0.4111522192     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.549065         0.000000000        -3588.137913         0.000000000    
 nebbfgs> Energy rose from     -3588.549065     to     -3588.523406     by     0.2565954005E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.549065         0.000000000        -3588.523406         0.000000000    
 nebbfgs> steps:    347    -170.8831729        0.3848641731       54.16%  12.9             0.10910E-03        7.2459    
 nebbfgs> Energy rose from     -3588.546632     to     -3587.685875     by     0.8607566614     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.546632         0.000000000        -3587.685875         0.000000000    
 nebbfgs> Energy rose from     -3588.546632     to     -3588.504560     by     0.4207108449E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.546632         0.000000000        -3588.504560         0.000000000    
 nebbfgs> steps:    348    -170.8829878        0.3835671566       54.18%  12.9             0.17804E-03        7.2459    
 nebbfgs> Energy rose from     -3588.542745     to     -3587.706002     by     0.8367431390     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.542745         0.000000000        -3587.706002         0.000000000    
 nebbfgs> Energy rose from     -3588.542745     to     -3588.501250     by     0.4149431957E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.542745         0.000000000        -3588.501250         0.000000000    
 nebbfgs> steps:    349    -170.8828046        0.3824255272       54.19%  12.9             0.17721E-03        7.2459    
 nebbfgs> Energy rose from     -3588.538897     to     -3587.715014     by     0.8238829649     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.538897         0.000000000        -3587.715014         0.000000000    
 nebbfgs> Energy rose from     -3588.538897     to     -3588.497410     by     0.4148777474E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.538897         0.000000000        -3588.497410         0.000000000    
 nebbfgs> Increasing DNEB force constant to      7.463306544    
 nebbfgs> steps:    350    -170.8826208        0.3812166017       54.20%  12.9             0.17706E-03        7.4633    
 writeprofile> NEB profile was saved to file "neb.EofS.350"
 nebbfgs> Energy rose from     -3588.535037     to     -3587.720116     by     0.8149208541     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.535037         0.000000000        -3587.720116         0.000000000    
 nebbfgs> Energy rose from     -3588.535037     to     -3588.492923     by     0.4211369217E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.535037         0.000000000        -3588.492923         0.000000000    
 nebbfgs> steps:    351    -170.8824334        0.3911747046       54.22%  12.9             0.17648E-03        7.4633    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.531101     to     -3587.948543     by     0.5825575377     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.531101         0.000000000        -3587.948543         0.000000000    
 nebbfgs> Energy rose from     -3588.531101     to     -3588.504683     by     0.2641759336E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.531101         0.000000000        -3588.504683         0.000000000    
 nebbfgs> steps:    352    -170.8823206        0.3915072463       54.23%  12.9             0.12802E-03        7.4633    
 nebbfgs> Energy rose from     -3588.528734     to     -3588.197814     by     0.3309194802     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.528734         0.000000000        -3588.197814         0.000000000    
 nebbfgs> steps:    353    -170.8814836        0.3927808033       54.32%  12.9             0.98779E-03        7.4633    
 nebbfgs> Energy rose from     -3588.511156     to     -3587.708757     by     0.8023990482     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.511156         0.000000000        -3587.708757         0.000000000    
 nebbfgs> Energy rose from     -3588.511156     to     -3588.476594     by     0.3456285209E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.511156         0.000000000        -3588.476594         0.000000000    
 nebbfgs> steps:    354    -170.8813360        0.3924607714       54.33%  12.9             0.16100E-03        7.4633    
 nebbfgs> Energy rose from     -3588.508056     to     -3587.654781     by     0.8532743293     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.508056         0.000000000        -3587.654781         0.000000000    
 nebbfgs> Energy rose from     -3588.508056     to     -3588.471018     by     0.3703827163E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.508056         0.000000000        -3588.471018         0.000000000    
 nebbfgs> Increasing DNEB force constant to      7.687205740    
 nebbfgs> steps:    355    -170.8811766        0.3933755372       54.35%  12.9             0.17548E-03        7.6872    
 nebbfgs> Energy rose from     -3588.504709     to     -3587.733899     by     0.7708103558     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.504709         0.000000000        -3587.733899         0.000000000    
 nebbfgs> Energy rose from     -3588.504709     to     -3588.465623     by     0.3908684864E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.504709         0.000000000        -3588.465623         0.000000000    
 nebbfgs> steps:    356    -170.8810031        0.4045497630       54.36%  12.9             0.17487E-03        7.6872    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.501065     to     -3587.895140     by     0.6059242901     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.501065         0.000000000        -3587.895140         0.000000000    
 nebbfgs> Energy rose from     -3588.501065     to     -3588.471489     by     0.2957509776E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.501065         0.000000000        -3588.471489         0.000000000    
 nebbfgs> steps:    357    -170.8808737        0.4072205192       54.38%  12.9             0.14860E-03        7.6872    
 nebbfgs> Energy rose from     -3588.498348     to     -3588.238966     by     0.2593819309     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.498348         0.000000000        -3588.238966         0.000000000    
 nebbfgs> steps:    358    -170.8800645        0.3978934358       54.46%  12.9             0.92953E-03        7.6872    
 nebbfgs> Energy rose from     -3588.481355     to     -3587.768270     by     0.7130853057     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.481355         0.000000000        -3587.768270         0.000000000    
 nebbfgs> Energy rose from     -3588.481355     to     -3588.445126     by     0.3622936700E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.481355         0.000000000        -3588.445126         0.000000000    
 nebbfgs> steps:    359    -170.8799031        0.3973017361       54.48%  12.9             0.17399E-03        7.6872    
 nebbfgs> Energy rose from     -3588.477966     to     -3587.806451     by     0.6715146316     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.477966         0.000000000        -3587.806451         0.000000000    
 nebbfgs> Energy rose from     -3588.477966     to     -3588.441693     by     0.3627276347E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.477966         0.000000000        -3588.441693         0.000000000    
 nebbfgs> Increasing DNEB force constant to      7.917821912    
 nebbfgs> steps:    360    -170.8797400        0.3984634504       54.50%  12.9             0.17243E-03        7.9178    
 nebbfgs> Energy rose from     -3588.474540     to     -3587.442843     by      1.031697693     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.474540         0.000000000        -3587.442843         0.000000000    
 nebbfgs> Energy rose from     -3588.474540     to     -3588.432264     by     0.4227580333E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.474540         0.000000000        -3588.432264         0.000000000    
 nebbfgs> steps:    361    -170.8795631        0.4012389449       54.51%  12.9             0.16950E-03        7.9178    
 nebbfgs> Energy rose from     -3588.470825     to     -3586.382407     by      2.088417618     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.470825         0.000000000        -3586.382407         0.000000000    
 nebbfgs> Energy rose from     -3588.470825     to     -3588.423233     by     0.4759144010E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.470825         0.000000000        -3588.423233         0.000000000    
 nebbfgs> steps:    362    -170.8794102        0.3946023642       54.51%  12.9             0.12102E-03        7.9178    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> steps:    363    -170.8784346        0.5115114284       54.59%  13.0             0.90578E-03        7.9178    
 nebbfgs> Energy rose from     -3588.447127     to     -3588.371392     by     0.7573538436E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.447127         0.000000000        -3588.371392         0.000000000    
 nebbfgs> steps:    364    -170.8782000        0.5024946397       54.61%  12.9             0.22401E-03        7.9178    
 nebbfgs> Energy rose from     -3588.442201     to     -3586.578459     by      1.863741121     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.442201         0.000000000        -3586.578459         0.000000000    
 nebbfgs> Energy rose from     -3588.442201     to     -3588.387606     by     0.5459411946E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.442201         0.000000000        -3588.387606         0.000000000    
 nebbfgs> Increasing DNEB force constant to      8.155356569    
 nebbfgs> steps:    365    -170.8779987        0.4962057009       54.62%  12.9             0.17104E-03        8.1554    
 nebbfgs> Energy rose from     -3588.437972     to     -3586.728795     by      1.709177435     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.437972         0.000000000        -3586.728795         0.000000000    
 nebbfgs> Energy rose from     -3588.437972     to     -3588.383602     by     0.5436984773E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.437972         0.000000000        -3588.383602         0.000000000    
 nebbfgs> steps:    366    -170.8777911        0.5036312804       54.63%  12.9             0.17014E-03        8.1554    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.433612     to     -3587.895293     by     0.5383189273     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.433612         0.000000000        -3587.895293         0.000000000    
 nebbfgs> Energy rose from     -3588.433612     to     -3588.407900     by     0.2571194594E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.433612         0.000000000        -3588.407900         0.000000000    
 nebbfgs> steps:    367    -170.8776814        0.5004021979       54.64%  12.9             0.90954E-04        8.1554    
 nebbfgs> Energy rose from     -3588.431310     to     -3587.011114     by      1.420196161     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.431310         0.000000000        -3587.011114         0.000000000    
 nebbfgs> Energy rose from     -3588.431310     to     -3588.379618     by     0.5169138074E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.431310         0.000000000        -3588.379618         0.000000000    
 nebbfgs> steps:    368    -170.8774735        0.4950705603       54.65%  12.9             0.16835E-03        8.1554    
 nebbfgs> Energy rose from     -3588.426944     to     -3587.110041     by      1.316903180     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.426944         0.000000000        -3587.110041         0.000000000    
 nebbfgs> Energy rose from     -3588.426944     to     -3588.375289     by     0.5165480183E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.426944         0.000000000        -3588.375289         0.000000000    
 nebbfgs> steps:    369    -170.8772609        0.4904206223       54.67%  12.9             0.16800E-03        8.1554    
 nebbfgs> Energy rose from     -3588.422478     to     -3587.198396     by      1.224081637     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.422478         0.000000000        -3587.198396         0.000000000    
 nebbfgs> Energy rose from     -3588.422478     to     -3588.371151     by     0.5132744875E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.422478         0.000000000        -3588.371151         0.000000000    
 nebbfgs> Increasing DNEB force constant to      8.400017267    
 nebbfgs> steps:    370    -170.8770455        0.4862887603       54.68%  12.9             0.16781E-03        8.4000    
 nebbfgs> Energy rose from     -3588.417955     to     -3587.242775     by      1.175179009     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.417955         0.000000000        -3587.242775         0.000000000    
 nebbfgs> Energy rose from     -3588.417955     to     -3588.366194     by     0.5176023093E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.417955         0.000000000        -3588.366194         0.000000000    
 nebbfgs> steps:    371    -170.8768254        0.4962391493       54.69%  13.0             0.16779E-03        8.4000    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.413334     to     -3587.940213     by     0.4731215548     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.413334         0.000000000        -3587.940213         0.000000000    
 nebbfgs> Energy rose from     -3588.413334     to     -3588.388430     by     0.2490387425E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.413334         0.000000000        -3588.388430         0.000000000    
 nebbfgs> steps:    372    -170.8767169        0.4935928718       54.70%  13.0             0.90154E-04        8.4000    
 nebbfgs> Energy rose from     -3588.411054     to     -3587.133510     by      1.277543948     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.411054         0.000000000        -3587.133510         0.000000000    
 nebbfgs> Energy rose from     -3588.411054     to     -3588.361788     by     0.4926581366E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.411054         0.000000000        -3588.361788         0.000000000    
 nebbfgs> steps:    373    -170.8765145        0.4891587705       54.72%  13.0             0.16751E-03        8.4000    
 nebbfgs> Energy rose from     -3588.406804     to     -3587.187077     by      1.219727233     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.406804         0.000000000        -3587.187077         0.000000000    
 nebbfgs> Energy rose from     -3588.406804     to     -3588.357618     by     0.4918621339E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.406804         0.000000000        -3588.357618         0.000000000    
 nebbfgs> steps:    374    -170.8763098        0.4853280996       54.73%  13.0             0.16742E-03        8.4000    
 nebbfgs> Energy rose from     -3588.402505     to     -3587.245360     by      1.157144948     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.402505         0.000000000        -3587.245360         0.000000000    
 nebbfgs> Energy rose from     -3588.402505     to     -3588.353357     by     0.4914827743E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.402505         0.000000000        -3588.353357         0.000000000    
 nebbfgs> Increasing DNEB force constant to      8.652017785    
 nebbfgs> steps:    375    -170.8761022        0.4821436801       54.74%  13.0             0.16733E-03        8.6520    
 writeprofile> NEB profile was saved to file "neb.EofS.375"
 nebbfgs> Energy rose from     -3588.398147     to     -3587.291130     by      1.107017221     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.398147         0.000000000        -3587.291130         0.000000000    
 nebbfgs> Energy rose from     -3588.398147     to     -3588.348150     by     0.4999673598E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.398147         0.000000000        -3588.348150         0.000000000    
 nebbfgs> steps:    376    -170.8758879        0.4933377967       54.76%  13.0             0.16727E-03        8.6520    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.393645     to     -3587.880751     by     0.5128939263     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.393645         0.000000000        -3587.880751         0.000000000    
 nebbfgs> Energy rose from     -3588.393645     to     -3588.366864     by     0.2678154908E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.393645         0.000000000        -3588.366864         0.000000000    
 nebbfgs> steps:    377    -170.8757710        0.4912514492       54.77%  13.0             0.10007E-03        8.6520    
 nebbfgs> Energy rose from     -3588.391191     to     -3587.226399     by      1.164792010     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.391191         0.000000000        -3587.226399         0.000000000    
 nebbfgs> Energy rose from     -3588.391191     to     -3588.344242     by     0.4694886312E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.391191         0.000000000        -3588.344242         0.000000000    
 nebbfgs> steps:    378    -170.8755751        0.4887358920       54.78%  13.0             0.16731E-03        8.6520    
 nebbfgs> Energy rose from     -3588.387077     to     -3587.282015     by      1.105062371     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.387077         0.000000000        -3587.282015         0.000000000    
 nebbfgs> Energy rose from     -3588.387077     to     -3588.340418     by     0.4665938363E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.387077         0.000000000        -3588.340418         0.000000000    
 nebbfgs> steps:    379    -170.8753779        0.4871773127       54.80%  13.0             0.16725E-03        8.6520    
 nebbfgs> Energy rose from     -3588.382935     to     -3587.353233     by      1.029702128     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.382935         0.000000000        -3587.353233         0.000000000    
 nebbfgs> Energy rose from     -3588.382935     to     -3588.336537     by     0.4639890619E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.382935         0.000000000        -3588.336537         0.000000000    
 nebbfgs> Increasing DNEB force constant to      8.911578318    
 nebbfgs> steps:    380    -170.8751785        0.4864528807       54.81%  13.0             0.16712E-03        8.9116    
 nebbfgs> Energy rose from     -3588.378748     to     -3587.423254     by     0.9554934201     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.378748         0.000000000        -3587.423254         0.000000000    
 nebbfgs> Energy rose from     -3588.378748     to     -3588.331234     by     0.4751340883E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.378748         0.000000000        -3588.331234         0.000000000    
 nebbfgs> steps:    381    -170.8749698        0.5000451635       54.83%  13.0             0.16682E-03        8.9116    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.374367     to     -3587.893513     by     0.4808535634     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.374367         0.000000000        -3587.893513         0.000000000    
 nebbfgs> Energy rose from     -3588.374367     to     -3588.347221     by     0.2714563458E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.374367         0.000000000        -3588.347221         0.000000000    
 nebbfgs> steps:    382    -170.8748492        0.5000052970       54.84%  13.0             0.10922E-03        8.9116    
 nebbfgs> Energy rose from     -3588.371833     to     -3587.480609     by     0.8912239672     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.371833         0.000000000        -3587.480609         0.000000000    
 nebbfgs> Energy rose from     -3588.371833     to     -3588.329680     by     0.4215269334E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.371833         0.000000000        -3588.329680         0.000000000    
 nebbfgs> steps:    383    -170.8746655        0.5004037646       54.86%  13.0             0.16674E-03        8.9116    
 nebbfgs> Energy rose from     -3588.367975     to     -3587.508023     by     0.8599516608     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.367975         0.000000000        -3587.508023         0.000000000    
 nebbfgs> Energy rose from     -3588.367975     to     -3588.326521     by     0.4145330361E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.367975         0.000000000        -3588.326521         0.000000000    
 nebbfgs> steps:    384    -170.8744844        0.4995028387       54.87%  13.0             0.16629E-03        8.9116    
 nebbfgs> Energy rose from     -3588.364172     to     -3587.589696     by     0.7744756910     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.364172         0.000000000        -3587.589696         0.000000000    
 nebbfgs> Energy rose from     -3588.364172     to     -3588.323290     by     0.4088160949E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.364172         0.000000000        -3588.323290         0.000000000    
 nebbfgs> Increasing DNEB force constant to      9.178925668    
 nebbfgs> steps:    385    -170.8743021        0.4996804222       54.89%  13.0             0.16625E-03        9.1789    
 nebbfgs> Energy rose from     -3588.360345     to     -3587.640710     by     0.7196347586     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.360345         0.000000000        -3587.640710         0.000000000    
 nebbfgs> Energy rose from     -3588.360345     to     -3588.318492     by     0.4185279769E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.360345         0.000000000        -3588.318492         0.000000000    
 nebbfgs> steps:    386    -170.8741127        0.5134422613       54.91%  13.0             0.16577E-03        9.1789    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.356367     to     -3588.067924     by     0.2884428737     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.356367         0.000000000        -3588.067924         0.000000000    
 nebbfgs> steps:    387    -170.8732739        0.5146051339       55.00%  13.0             0.86951E-03        9.1789    
 nebbfgs> Energy rose from     -3588.338752     to     -3587.588145     by     0.7506065416     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.338752         0.000000000        -3587.588145         0.000000000    
 nebbfgs> Energy rose from     -3588.338752     to     -3588.302087     by     0.3666423851E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.338752         0.000000000        -3588.302087         0.000000000    
 nebbfgs> steps:    388    -170.8731130        0.5144994246       55.02%  13.0             0.16513E-03        9.1789    
 nebbfgs> Energy rose from     -3588.335374     to     -3587.563409     by     0.7719652793     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.335374         0.000000000        -3587.563409         0.000000000    
 nebbfgs> Energy rose from     -3588.335374     to     -3588.297856     by     0.3751797857E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.335374         0.000000000        -3588.297856         0.000000000    
 nebbfgs> steps:    389    -170.8729491        0.5150346599       55.03%  13.0             0.16457E-03        9.1789    
 nebbfgs> Energy rose from     -3588.331932     to     -3587.374158     by     0.9577739312     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.331932         0.000000000        -3587.374158         0.000000000    
 nebbfgs> Energy rose from     -3588.331932     to     -3588.292205     by     0.3972692718E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.331932         0.000000000        -3588.292205         0.000000000    
 nebbfgs> Increasing DNEB force constant to      9.454293438    
 nebbfgs> steps:    390    -170.8727831        0.5123741271       55.05%  13.0             0.16216E-03        9.4543    
 nebbfgs> Energy rose from     -3588.328446     to     -3587.504953     by     0.8234929423     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.328446         0.000000000        -3587.504953         0.000000000    
 nebbfgs> Energy rose from     -3588.328446     to     -3588.289297     by     0.3914939042E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.328446         0.000000000        -3588.289297         0.000000000    
 nebbfgs> steps:    391    -170.8726136        0.5255328700       55.07%  13.0             0.16235E-03        9.4543    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.324886     to     -3588.013317     by     0.3115686702     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.324886         0.000000000        -3588.013317         0.000000000    
 nebbfgs> steps:    392    -170.8717563        0.5264476515       55.15%  13.0             0.87814E-03        9.4543    
 nebbfgs> Energy rose from     -3588.306881     to     -3587.714434     by     0.5924470919     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.306881         0.000000000        -3587.714434         0.000000000    
 nebbfgs> Energy rose from     -3588.306881     to     -3588.276722     by     0.3015928042E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.306881         0.000000000        -3588.276722         0.000000000    
 nebbfgs> steps:    393    -170.8716251        0.5224981731       55.17%  13.0             0.12455E-03        9.4543    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.304127     to     -3587.381249     by     0.9228773321     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.304127         0.000000000        -3587.381249         0.000000000    
 nebbfgs> Energy rose from     -3588.304127     to     -3588.263202     by     0.4092484620E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.304127         0.000000000        -3588.263202         0.000000000    
 nebbfgs> steps:    394    -170.8714511        0.5169011759       55.18%  13.0             0.16091E-03        9.4543    
 nebbfgs> Energy rose from     -3588.300474     to     -3587.372309     by     0.9281646426     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.300474         0.000000000        -3587.372309         0.000000000    
 nebbfgs> Energy rose from     -3588.300474     to     -3588.258507     by     0.4196659064E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.300474         0.000000000        -3588.258507         0.000000000    
 nebbfgs> Increasing DNEB force constant to      9.737922241    
 nebbfgs> steps:    395    -170.8712719        0.5113768965       55.20%  13.0             0.16094E-03        9.7379    
 nebbfgs> Energy rose from     -3588.296710     to     -3587.405576     by     0.8911344081     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.296710         0.000000000        -3587.405576         0.000000000    
 nebbfgs> Energy rose from     -3588.296710     to     -3588.254226     by     0.4248459195E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.296710         0.000000000        -3588.254226         0.000000000    
 nebbfgs> steps:    396    -170.8710880        0.5218495315       55.21%  13.0             0.16094E-03        9.7379    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.292848     to     -3587.535277     by     0.7575711457     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.292848         0.000000000        -3587.535277         0.000000000    
 nebbfgs> Energy rose from     -3588.292848     to     -3588.257846     by     0.3500216089E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.292848         0.000000000        -3588.257846         0.000000000    
 nebbfgs> steps:    397    -170.8709391        0.5194842334       55.22%  13.0             0.13143E-03        9.7379    
 nebbfgs> Energy rose from     -3588.289720     to     -3587.993938     by     0.2957816398     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.289720         0.000000000        -3587.993938         0.000000000    
 nebbfgs> steps:    398    -170.8700106        0.5264588002       55.30%  13.0             0.77020E-03        9.7379    
 nebbfgs> Energy rose from     -3588.270222     to     -3587.754555     by     0.5156665557     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.270222         0.000000000        -3587.754555         0.000000000    
 nebbfgs> Energy rose from     -3588.270222     to     -3588.237467     by     0.3275463762E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.270222         0.000000000        -3588.237467         0.000000000    
 nebbfgs> steps:    399    -170.8698623        0.5268511525       55.31%  13.0             0.11194E-03        9.7379    
 nebbfgs> Energy rose from     -3588.267108     to     -3587.303270     by     0.9638384427     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.267108         0.000000000        -3587.303270         0.000000000    
 nebbfgs> Energy rose from     -3588.267108     to     -3588.217117     by     0.4999143989E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.267108         0.000000000        -3588.217117         0.000000000    
 nebbfgs> Increasing DNEB force constant to      10.03005991    
 nebbfgs> steps:    400    -170.8696425        0.5284667226       55.32%  13.0             0.15947E-03        10.030    
 rwg> NEB coordinates were saved to xyz file "neb.400.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.400"
 nebbfgs> Energy rose from     -3588.262492     to     -3587.245404     by      1.017088377     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.262492         0.000000000        -3587.245404         0.000000000    
 nebbfgs> Energy rose from     -3588.262492     to     -3588.210441     by     0.5205055842E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.262492         0.000000000        -3588.210441         0.000000000    
 nebbfgs> steps:    401    -170.8694145        0.5440763107       55.33%  13.0             0.15932E-03        10.030    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.257705     to     -3587.885848     by     0.3718563936     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.257705         0.000000000        -3587.885848         0.000000000    
 nebbfgs> Energy rose from     -3588.257705     to     -3588.233175     by     0.2452917871E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.257705         0.000000000        -3588.233175         0.000000000    
 nebbfgs> steps:    402    -170.8693032        0.5444970577       55.33%  13.0             0.85337E-04        10.030    
 nebbfgs> Energy rose from     -3588.255368     to     -3587.378962     by     0.8764056141     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.255368         0.000000000        -3587.378962         0.000000000    
 nebbfgs> Energy rose from     -3588.255368     to     -3588.208980     by     0.4638771404E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.255368         0.000000000        -3588.208980         0.000000000    
 nebbfgs> steps:    403    -170.8690979        0.5447729411       55.35%  13.0             0.15917E-03        10.030    
 nebbfgs> Energy rose from     -3588.251055     to     -3587.392460     by     0.8585953357     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.251055         0.000000000        -3587.392460         0.000000000    
 nebbfgs> Energy rose from     -3588.251055     to     -3588.205041     by     0.4601476969E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.251055         0.000000000        -3588.205041         0.000000000    
 nebbfgs> steps:    404    -170.8688938        0.5447775585       55.35%  13.0             0.15848E-03        10.030    
 nebbfgs> Energy rose from     -3588.246770     to     -3587.430769     by     0.8160009496     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.246770         0.000000000        -3587.430769         0.000000000    
 nebbfgs> Energy rose from     -3588.246770     to     -3588.200835     by     0.4593444666E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.246770         0.000000000        -3588.200835         0.000000000    
 nebbfgs> Increasing DNEB force constant to      10.33096171    
 nebbfgs> steps:    405    -170.8686881        0.5444301311       55.36%  13.0             0.15848E-03        10.331    
 nebbfgs> Energy rose from     -3588.242449     to     -3587.458873     by     0.7835757987     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.242449         0.000000000        -3587.458873         0.000000000    
 nebbfgs> Energy rose from     -3588.242449     to     -3588.196469     by     0.4598019452E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.242449         0.000000000        -3588.196469         0.000000000    
 nebbfgs> steps:    406    -170.8684806        0.5602089335       55.37%  13.0             0.15846E-03        10.331    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.238093     to     -3587.922282     by     0.3158104595     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.238093         0.000000000        -3587.922282         0.000000000    
 nebbfgs> steps:    407    -170.8675029        0.5790289306       55.41%  13.0             0.81607E-03        10.331    
 nebbfgs> Energy rose from     -3588.217561     to     -3587.988816     by     0.2287454465     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.217561         0.000000000        -3587.988816         0.000000000    
 nebbfgs> steps:    408    -170.8666274        0.5747609268       55.43%  13.0             0.69472E-03        10.331    
 nebbfgs> Energy rose from     -3588.199175     to     -3587.514722     by     0.6844532237     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.199175         0.000000000        -3587.514722         0.000000000    
 nebbfgs> Energy rose from     -3588.199175     to     -3588.156080     by     0.4309480291E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.199175         0.000000000        -3588.156080         0.000000000    
 nebbfgs> steps:    409    -170.8664301        0.5751392157       55.44%  13.0             0.15460E-03        10.331    
 nebbfgs> Energy rose from     -3588.195032     to     -3587.404626     by     0.7904065742     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.195032         0.000000000        -3587.404626         0.000000000    
 nebbfgs> Energy rose from     -3588.195032     to     -3588.150501     by     0.4453129214E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.195032         0.000000000        -3588.150501         0.000000000    
 nebbfgs> Increasing DNEB force constant to      10.64089056    
 nebbfgs> steps:    410    -170.8662309        0.5750381934       55.44%  13.0             0.15486E-03        10.641    
 nebbfgs> Energy rose from     -3588.190848     to     -3587.525203     by     0.6656448968     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.190848         0.000000000        -3587.525203         0.000000000    
 nebbfgs> Energy rose from     -3588.190848     to     -3588.147107     by     0.4374131136E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.190848         0.000000000        -3588.147107         0.000000000    
 nebbfgs> steps:    411    -170.8660297        0.5917659482       55.45%  13.0             0.15445E-03        10.641    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.186624     to     -3587.911736     by     0.2748876164     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.186624         0.000000000        -3587.911736         0.000000000    
 nebbfgs> steps:    412    -170.8650629        0.5969783096       55.49%  13.0             0.86916E-03        10.641    
 nebbfgs> Energy rose from     -3588.166321     to     -3587.453025     by     0.7132962822     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.166321         0.000000000        -3587.453025         0.000000000    
 nebbfgs> Energy rose from     -3588.166321     to     -3588.126922     by     0.3939908216E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.166321         0.000000000        -3588.126922         0.000000000    
 nebbfgs> steps:    413    -170.8648864        0.5976680388       55.50%  13.0             0.15414E-03        10.641    
 nebbfgs> Energy rose from     -3588.162615     to     -3587.501613     by     0.6610020064     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.162615         0.000000000        -3587.501613         0.000000000    
 nebbfgs> Energy rose from     -3588.162615     to     -3588.123289     by     0.3932529691E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.162615         0.000000000        -3588.123289         0.000000000    
 nebbfgs> steps:    414    -170.8647080        0.5970999911       55.50%  13.0             0.15342E-03        10.641    
 nebbfgs> Energy rose from     -3588.158867     to     -3587.514758     by     0.6441094619     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.158867         0.000000000        -3587.514758         0.000000000    
 nebbfgs> Energy rose from     -3588.158867     to     -3588.119852     by     0.3901506987E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.158867         0.000000000        -3588.119852         0.000000000    
 nebbfgs> Increasing DNEB force constant to      10.96011727    
 nebbfgs> steps:    415    -170.8645304        0.5976245230       55.51%  13.0             0.15353E-03        10.960    
 nebbfgs> Energy rose from     -3588.155139     to     -3587.348652     by     0.8064871738     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.155139         0.000000000        -3587.348652         0.000000000    
 nebbfgs> Energy rose from     -3588.155139     to     -3588.113250     by     0.4188915739E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.155139         0.000000000        -3588.113250         0.000000000    
 nebbfgs> steps:    416    -170.8643459        0.6136900254       55.51%  13.0             0.15343E-03        10.960    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.151265     to     -3587.812673     by     0.3385918483     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.151265         0.000000000        -3587.812673         0.000000000    
 nebbfgs> Energy rose from     -3588.151265     to     -3588.128784     by     0.2248091804E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.151265         0.000000000        -3588.128784         0.000000000    
 nebbfgs> steps:    417    -170.8642436        0.6151498061       55.52%  13.0             0.93398E-04        10.960    
 nebbfgs> Energy rose from     -3588.149115     to     -3587.541582     by     0.6075327026     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.149115         0.000000000        -3587.541582         0.000000000    
 nebbfgs> Energy rose from     -3588.149115     to     -3588.113757     by     0.3535807632E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.149115         0.000000000        -3588.113757         0.000000000    
 nebbfgs> steps:    418    -170.8640841        0.6153519519       55.52%  13.0             0.14368E-03        10.960    
 nebbfgs> Energy rose from     -3588.145766     to     -3587.373991     by     0.7717751152     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.145766         0.000000000        -3587.373991         0.000000000    
 nebbfgs> Energy rose from     -3588.145766     to     -3588.106077     by     0.3968898082E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.145766         0.000000000        -3588.106077         0.000000000    
 nebbfgs> steps:    419    -170.8639092        0.6162271227       55.53%  13.0             0.15324E-03        10.960    
 nebbfgs> Energy rose from     -3588.142092     to     -3587.455395     by     0.6866971422     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.142092         0.000000000        -3587.455395         0.000000000    
 nebbfgs> Energy rose from     -3588.142092     to     -3588.103167     by     0.3892502205E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.142092         0.000000000        -3588.103167         0.000000000    
 nebbfgs> Increasing DNEB force constant to      11.28892079    
 nebbfgs> steps:    420    -170.8637342        0.6166959356       55.53%  13.0             0.15284E-03        11.289    
 nebbfgs> Energy rose from     -3588.138418     to     -3587.312290     by     0.8261275724     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.138418         0.000000000        -3587.312290         0.000000000    
 nebbfgs> Energy rose from     -3588.138418     to     -3588.096519     by     0.4189881776E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.138418         0.000000000        -3588.096519         0.000000000    
 nebbfgs> steps:    421    -170.8635506        0.6324502655       55.54%  13.0             0.15256E-03        11.289    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.134562     to     -3587.417156     by     0.7174066849     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.134562         0.000000000        -3587.417156         0.000000000    
 nebbfgs> Energy rose from     -3588.134562     to     -3588.100318     by     0.3424433029E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.134562         0.000000000        -3588.100318         0.000000000    
 nebbfgs> steps:    422    -170.8634034        0.6325036644       55.54%  13.0             0.12474E-03        11.289    
 nebbfgs> Energy rose from     -3588.131471     to     -3587.789668     by     0.3418023921     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.131471         0.000000000        -3587.789668         0.000000000    
 nebbfgs> Energy rose from     -3588.131471     to     -3588.108799     by     0.2267181174E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.131471         0.000000000        -3588.108799         0.000000000    
 nebbfgs> steps:    423    -170.8633002        0.6332431675       55.54%  13.0             0.88468E-04        11.289    
 nebbfgs> Energy rose from     -3588.129305     to     -3587.479492     by     0.6498126385     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.129305         0.000000000        -3587.479492         0.000000000    
 nebbfgs> Energy rose from     -3588.129305     to     -3588.093346     by     0.3595867464E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.129305         0.000000000        -3588.093346         0.000000000    
 nebbfgs> steps:    424    -170.8631407        0.6332544213       55.55%  13.0             0.12702E-03        11.289    
 nebbfgs> Energy rose from     -3588.125954     to     -3587.196671     by     0.9292829653     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.125954         0.000000000        -3587.196671         0.000000000    
 nebbfgs> Energy rose from     -3588.125954     to     -3588.081083     by     0.4487061548E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.125954         0.000000000        -3588.081083         0.000000000    
 nebbfgs> Increasing DNEB force constant to      11.62758842    
 nebbfgs> steps:    425    -170.8629460        0.6338564610       55.55%  13.0             0.15061E-03        11.628    
 writeprofile> NEB profile was saved to file "neb.EofS.425"
 nebbfgs> Energy rose from     -3588.121866     to     -3587.141660     by     0.9802051061     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.121866         0.000000000        -3587.141660         0.000000000    
 nebbfgs> Energy rose from     -3588.121866     to     -3588.074986     by     0.4687979761E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.121866         0.000000000        -3588.074986         0.000000000    
 nebbfgs> steps:    426    -170.8627433        0.6512642853       55.56%  13.0             0.15053E-03        11.628    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.117609     to     -3587.649177     by     0.4684313852     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.117609         0.000000000        -3587.649177         0.000000000    
 nebbfgs> Energy rose from     -3588.117609     to     -3588.092799     by     0.2480917634E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.117609         0.000000000        -3588.092799         0.000000000    
 nebbfgs> steps:    427    -170.8626351        0.6499754531       55.56%  13.0             0.83390E-04        11.628    
 nebbfgs> Energy rose from     -3588.115336     to     -3586.990602     by      1.124734450     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.115336         0.000000000        -3586.990602         0.000000000    
 nebbfgs> Energy rose from     -3588.115336     to     -3588.069027     by     0.4630934294E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.115336         0.000000000        -3588.069027         0.000000000    
 nebbfgs> steps:    428    -170.8624419        0.6485234532       55.56%  13.0             0.15057E-03        11.628    
 nebbfgs> Energy rose from     -3588.111280     to     -3586.998951     by      1.112329272     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.111280         0.000000000        -3586.998951         0.000000000    
 nebbfgs> Energy rose from     -3588.111280     to     -3588.064376     by     0.4690431652E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.111280         0.000000000        -3588.064376         0.000000000    
 nebbfgs> steps:    429    -170.8622451        0.6473394863       55.56%  13.0             0.15055E-03        11.628    
 nebbfgs> Energy rose from     -3588.107147     to     -3586.986388     by      1.120759443     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.107147         0.000000000        -3586.986388         0.000000000    
 nebbfgs> Energy rose from     -3588.107147     to     -3588.059059     by     0.4808800905E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.107147         0.000000000        -3588.059059         0.000000000    
 nebbfgs> Increasing DNEB force constant to      11.97641607    
 nebbfgs> steps:    430    -170.8620425        0.6466302599       55.57%  13.0             0.15049E-03        11.976    
 nebbfgs> Energy rose from     -3588.102893     to     -3587.060999     by      1.041893852     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.102893         0.000000000        -3587.060999         0.000000000    
 nebbfgs> Energy rose from     -3588.102893     to     -3588.053592     by     0.4930054477E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.102893         0.000000000        -3588.053592         0.000000000    
 nebbfgs> steps:    431    -170.8618300        0.6651556226       55.57%  13.0             0.15031E-03        11.976    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.098430     to     -3587.589242     by     0.5091878618     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.098430         0.000000000        -3587.589242         0.000000000    
 nebbfgs> Energy rose from     -3588.098430     to     -3588.071803     by     0.2662634098E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.098430         0.000000000        -3588.071803         0.000000000    
 nebbfgs> steps:    432    -170.8617140        0.6651542306       55.58%  13.0             0.89386E-04        11.976    
 nebbfgs> Energy rose from     -3588.095994     to     -3587.038063     by      1.057930341     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.095994         0.000000000        -3587.038063         0.000000000    
 nebbfgs> Energy rose from     -3588.095994     to     -3588.049892     by     0.4610150027E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.095994         0.000000000        -3588.049892         0.000000000    
 nebbfgs> steps:    433    -170.8615187        0.6651082643       55.58%  13.0             0.15023E-03        11.976    
 nebbfgs> Energy rose from     -3588.091893     to     -3587.139048     by     0.9528457789     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.091893         0.000000000        -3587.139048         0.000000000    
 nebbfgs> Energy rose from     -3588.091893     to     -3588.046152     by     0.4574093748E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.091893         0.000000000        -3588.046152         0.000000000    
 nebbfgs> steps:    434    -170.8613205        0.6650329673       55.58%  13.0             0.15010E-03        11.976    
 nebbfgs> Energy rose from     -3588.087731     to     -3587.269963     by     0.8177682101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.087731         0.000000000        -3587.269963         0.000000000    
 nebbfgs> Energy rose from     -3588.087731     to     -3588.044326     by     0.4340441127E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.087731         0.000000000        -3588.044326         0.000000000    
 nebbfgs> Increasing DNEB force constant to      12.33570855    
 nebbfgs> steps:    435    -170.8611285        0.6642816199       55.59%  13.0             0.15014E-03        12.336    
 nebbfgs> Energy rose from     -3588.083699     to     -3587.316187     by     0.7675117184     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.083699         0.000000000        -3587.316187         0.000000000    
 nebbfgs> Energy rose from     -3588.083699     to     -3588.040379     by     0.4331958487E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.083699         0.000000000        -3588.040379         0.000000000    
 nebbfgs> steps:    436    -170.8609346        0.6828110532       55.59%  13.0             0.15011E-03        12.336    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.079627     to     -3587.700748     by     0.3788790190     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.079627         0.000000000        -3587.700748         0.000000000    
 nebbfgs> Energy rose from     -3588.079627     to     -3588.056449     by     0.2317884567E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.079627         0.000000000        -3588.056449         0.000000000    
 nebbfgs> steps:    437    -170.8608306        0.6822539771       55.59%  13.0             0.88989E-04        12.336    
 nebbfgs> Energy rose from     -3588.077443     to     -3587.390178     by     0.6872653596     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.077443         0.000000000        -3587.390178         0.000000000    
 nebbfgs> Energy rose from     -3588.077443     to     -3588.040041     by     0.3740251420E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.077443         0.000000000        -3588.040041         0.000000000    
 nebbfgs> steps:    438    -170.8606637        0.6817667113       55.60%  13.0             0.14990E-03        12.336    
 nebbfgs> Energy rose from     -3588.073939     to     -3587.442027     by     0.6319113426     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.073939         0.000000000        -3587.442027         0.000000000    
 nebbfgs> Energy rose from     -3588.073939     to     -3588.037220     by     0.3671838366E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.073939         0.000000000        -3588.037220         0.000000000    
 nebbfgs> steps:    439    -170.8604979        0.6816421601       55.60%  13.0             0.14993E-03        12.336    
 nebbfgs> Energy rose from     -3588.070456     to     -3587.275022     by     0.7954342347     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.070456         0.000000000        -3587.275022         0.000000000    
 nebbfgs> Energy rose from     -3588.070456     to     -3588.033329     by     0.3712725411E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.070456         0.000000000        -3588.033329         0.000000000    
 nebbfgs> Increasing DNEB force constant to      12.70577981    
 nebbfgs> steps:    440    -170.8603382        0.6779796618       55.61%  13.0             0.15020E-03        12.706    
 nebbfgs> Energy rose from     -3588.067102     to     -3587.449797     by     0.6173050517     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.067102         0.000000000        -3587.449797         0.000000000    
 nebbfgs> Energy rose from     -3588.067102     to     -3588.030929     by     0.3617374493E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.067102         0.000000000        -3588.030929         0.000000000    
 nebbfgs> steps:    441    -170.8601748        0.6959720745       55.61%  13.0             0.14984E-03        12.706    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.063672     to     -3587.800867     by     0.2628042427     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.063672         0.000000000        -3587.800867         0.000000000    
 nebbfgs> steps:    442    -170.8593098        0.6891875120       55.64%  13.0             0.87497E-03        12.706    
 nebbfgs> Energy rose from     -3588.045507     to     -3587.425927     by     0.6195793973     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.045507         0.000000000        -3587.425927         0.000000000    
 nebbfgs> Energy rose from     -3588.045507     to     -3588.011522     by     0.3398471014E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.045507         0.000000000        -3588.011522         0.000000000    
 nebbfgs> steps:    443    -170.8591576        0.6884036233       55.64%  13.0             0.15016E-03        12.706    
 nebbfgs> Energy rose from     -3588.042310     to     -3587.457266     by     0.5850431360     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.042310         0.000000000        -3587.457266         0.000000000    
 nebbfgs> Energy rose from     -3588.042310     to     -3588.008164     by     0.3414526661E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.042310         0.000000000        -3588.008164         0.000000000    
 nebbfgs> steps:    444    -170.8590029        0.6881703328       55.65%  13.1             0.15007E-03        12.706    
 nebbfgs> Energy rose from     -3588.039061     to     -3587.470975     by     0.5680860519     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.039061         0.000000000        -3587.470975         0.000000000    
 nebbfgs> Energy rose from     -3588.039061     to     -3588.004121     by     0.3494029729E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.039061         0.000000000        -3588.004121         0.000000000    
 nebbfgs> Increasing DNEB force constant to      13.08695320    
 nebbfgs> steps:    445    -170.8588434        0.6882999796       55.65%  13.1             0.15022E-03        13.087    
 nebbfgs> Energy rose from     -3588.035711     to     -3587.447036     by     0.5886745082     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.035711         0.000000000        -3587.447036         0.000000000    
 nebbfgs> Energy rose from     -3588.035711     to     -3587.998850     by     0.3686123272E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.035711         0.000000000        -3587.998850         0.000000000    
 nebbfgs> steps:    446    -170.8586748        0.7081267488       55.66%  13.1             0.15075E-03        13.087    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.032172     to     -3587.608754     by     0.4234172196     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.032172         0.000000000        -3587.608754         0.000000000    
 nebbfgs> Energy rose from     -3588.032172     to     -3588.008859     by     0.2331213034E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.032172         0.000000000        -3588.008859         0.000000000    
 nebbfgs> steps:    447    -170.8585719        0.7095707648       55.66%  13.1             0.10470E-03        13.087    
 nebbfgs> Energy rose from     -3588.030009     to     -3587.639333     by     0.3906768221     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.030009         0.000000000        -3587.639333         0.000000000    
 nebbfgs> Energy rose from     -3588.030009     to     -3588.006125     by     0.2388450826E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.030009         0.000000000        -3588.006125         0.000000000    
 nebbfgs> steps:    448    -170.8584638        0.7109729837       55.67%  13.1             0.11590E-03        13.087    
 nebbfgs> Energy rose from     -3588.027741     to     -3587.452888     by     0.5748526237     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.027741         0.000000000        -3587.452888         0.000000000    
 nebbfgs> Energy rose from     -3588.027741     to     -3587.995090     by     0.3265058867E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.027741         0.000000000        -3587.995090         0.000000000    
 nebbfgs> steps:    449    -170.8583164        0.7121185881       55.67%  13.1             0.15051E-03        13.087    
 nebbfgs> Energy rose from     -3588.024645     to     -3587.370738     by     0.6539069942     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.024645         0.000000000        -3587.370738         0.000000000    
 nebbfgs> Energy rose from     -3588.024645     to     -3587.989079     by     0.3556615123E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.024645         0.000000000        -3587.989079         0.000000000    
 nebbfgs> Increasing DNEB force constant to      13.47956180    
 nebbfgs> steps:    450    -170.8581576        0.7125480184       55.68%  13.1             0.15143E-03        13.480    
 writeprofile> NEB profile was saved to file "neb.EofS.450"
 nebbfgs> Energy rose from     -3588.021309     to     -3587.433190     by     0.5881194411     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.021309         0.000000000        -3587.433190         0.000000000    
 nebbfgs> Energy rose from     -3588.021309     to     -3587.985969     by     0.3533985968E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.021309         0.000000000        -3587.985969         0.000000000    
 nebbfgs> steps:    451    -170.8579967        0.7342079062       55.69%  13.1             0.15133E-03        13.480    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3588.017931     to     -3587.800001     by     0.2179305188     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.017931         0.000000000        -3587.800001         0.000000000    
 nebbfgs> steps:    452    -170.8572628        0.7384864591       55.72%  13.1             0.78870E-03        13.480    
 nebbfgs> Energy rose from     -3588.002519     to     -3587.372940     by     0.6295790331     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.002519         0.000000000        -3587.372940         0.000000000    
 nebbfgs> Energy rose from     -3588.002519     to     -3587.969339     by     0.3318006244E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3588.002519         0.000000000        -3587.969339         0.000000000    
 nebbfgs> steps:    453    -170.8571148        0.7385943293       55.73%  13.1             0.15096E-03        13.480    
 nebbfgs> Energy rose from     -3587.999410     to     -3587.410471     by     0.5889388129     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.999410         0.000000000        -3587.410471         0.000000000    
 nebbfgs> Energy rose from     -3587.999410     to     -3587.965820     by     0.3359016261E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.999410         0.000000000        -3587.965820         0.000000000    
 nebbfgs> steps:    454    -170.8569626        0.7390559349       55.74%  13.1             0.15121E-03        13.480    
 nebbfgs> Energy rose from     -3587.996215     to     -3587.286973     by     0.7092420130     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.996215         0.000000000        -3587.286973         0.000000000    
 nebbfgs> Energy rose from     -3587.996215     to     -3587.958410     by     0.3780536294E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.996215         0.000000000        -3587.958410         0.000000000    
 nebbfgs> Increasing DNEB force constant to      13.88394865    
 nebbfgs> steps:    455    -170.8567944        0.7400302664       55.74%  13.1             0.15294E-03        13.884    
 nebbfgs> Energy rose from     -3587.992682     to     -3587.405884     by     0.5867973487     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.992682         0.000000000        -3587.405884         0.000000000    
 nebbfgs> Energy rose from     -3587.992682     to     -3587.956062     by     0.3661983422E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.992682         0.000000000        -3587.956062         0.000000000    
 nebbfgs> steps:    456    -170.8566264        0.7616876595       55.75%  13.1             0.15213E-03        13.884    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.989155     to     -3587.761743     by     0.2274117227     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.989155         0.000000000        -3587.761743         0.000000000    
 nebbfgs> steps:    457    -170.8558455        0.7702307951       55.81%  13.1             0.77775E-03        13.884    
 nebbfgs> Energy rose from     -3587.972756     to     -3587.351446     by     0.6213097277     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.972756         0.000000000        -3587.351446         0.000000000    
 nebbfgs> Energy rose from     -3587.972756     to     -3587.937237     by     0.3551936098E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.972756         0.000000000        -3587.937237         0.000000000    
 nebbfgs> steps:    458    -170.8556846        0.7699001924       55.82%  13.1             0.15255E-03        13.884    
 nebbfgs> Energy rose from     -3587.969377     to     -3587.347730     by     0.6216467819     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.969377         0.000000000        -3587.347730         0.000000000    
 nebbfgs> Energy rose from     -3587.969377     to     -3587.932937     by     0.3644049076E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.969377         0.000000000        -3587.932937         0.000000000    
 nebbfgs> steps:    459    -170.8555189        0.7700745233       55.83%  13.1             0.15299E-03        13.884    
 nebbfgs> Energy rose from     -3587.965896     to     -3587.352269     by     0.6136270114     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.965896         0.000000000        -3587.352269         0.000000000    
 nebbfgs> Energy rose from     -3587.965896     to     -3587.928858     by     0.3703808948E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.965896         0.000000000        -3587.928858         0.000000000    
 nebbfgs> Increasing DNEB force constant to      14.30046711    
 nebbfgs> steps:    460    -170.8553496        0.7702554107       55.84%  13.1             0.15318E-03        14.300    
 nebbfgs> Energy rose from     -3587.962342     to     -3587.339695     by     0.6226472378     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.962342         0.000000000        -3587.339695         0.000000000    
 nebbfgs> Energy rose from     -3587.962342     to     -3587.924040     by     0.3830165456E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.962342         0.000000000        -3587.924040         0.000000000    
 nebbfgs> steps:    461    -170.8551741        0.7929128082       55.85%  13.1             0.15350E-03        14.300    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.958657     to     -3587.633371     by     0.3252861083     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.958657         0.000000000        -3587.633371         0.000000000    
 nebbfgs> steps:    462    -170.8542032        0.8161578122       55.92%  13.1             0.89285E-03        14.300    
 nebbfgs> Energy rose from     -3587.938268     to     -3587.228751     by     0.7095174844     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.938268         0.000000000        -3587.228751         0.000000000    
 nebbfgs> Energy rose from     -3587.938268     to     -3587.898508     by     0.3975972230E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.938268         0.000000000        -3587.898508         0.000000000    
 nebbfgs> steps:    463    -170.8540235        0.8178773698       55.94%  13.1             0.15318E-03        14.300    
 nebbfgs> Energy rose from     -3587.934493     to     -3587.085107     by     0.8493853344     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.934493         0.000000000        -3587.085107         0.000000000    
 nebbfgs> Energy rose from     -3587.934493     to     -3587.890314     by     0.4417891102E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.934493         0.000000000        -3587.890314         0.000000000    
 nebbfgs> steps:    464    -170.8538271        0.8194071946       55.95%  13.1             0.15387E-03        14.300    
 nebbfgs> Energy rose from     -3587.930368     to     -3587.072086     by     0.8582825240     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.930368         0.000000000        -3587.072086         0.000000000    
 nebbfgs> Energy rose from     -3587.930368     to     -3587.885015     by     0.4535387660E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.930368         0.000000000        -3587.885015         0.000000000    
 nebbfgs> Increasing DNEB force constant to      14.72948112    
 nebbfgs> steps:    465    -170.8536248        0.8206127959       55.96%  13.1             0.15400E-03        14.729    
 nebbfgs> Energy rose from     -3587.926120     to     -3586.983412     by     0.9427080496     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.926120         0.000000000        -3586.983412         0.000000000    
 nebbfgs> Energy rose from     -3587.926120     to     -3587.878272     by     0.4784884178E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.926120         0.000000000        -3587.878272         0.000000000    
 nebbfgs> steps:    466    -170.8534132        0.8461677121       55.97%  13.1             0.15454E-03        14.729    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.921678     to     -3587.658435     by     0.2632423796     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.921678         0.000000000        -3587.658435         0.000000000    
 nebbfgs> steps:    467    -170.8525342        0.8555255344       56.01%  13.1             0.66503E-03        14.729    
 nebbfgs> Energy rose from     -3587.903218     to     -3586.943658     by     0.9595603483     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.903218         0.000000000        -3586.943658         0.000000000    
 nebbfgs> Energy rose from     -3587.903218     to     -3587.854213     by     0.4900498547E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.903218         0.000000000        -3587.854213         0.000000000    
 nebbfgs> steps:    468    -170.8523169        0.8555619953       56.02%  13.1             0.15415E-03        14.729    
 nebbfgs> Energy rose from     -3587.898654     to     -3586.955126     by     0.9435284419     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.898654         0.000000000        -3586.955126         0.000000000    
 nebbfgs> Energy rose from     -3587.898654     to     -3587.849198     by     0.4945689069E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.898654         0.000000000        -3587.849198         0.000000000    
 nebbfgs> steps:    469    -170.8520965        0.8559215037       56.03%  13.1             0.15459E-03        14.729    
 nebbfgs> Energy rose from     -3587.894026     to     -3586.983266     by     0.9107594105     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.894026         0.000000000        -3586.983266         0.000000000    
 nebbfgs> Energy rose from     -3587.894026     to     -3587.844159     by     0.4986665466E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.894026         0.000000000        -3587.844159         0.000000000    
 nebbfgs> Increasing DNEB force constant to      15.17136556    
 nebbfgs> steps:    470    -170.8518725        0.8559349837       56.03%  13.1             0.15502E-03        15.171    
 nebbfgs> Energy rose from     -3587.889322     to     -3587.016314     by     0.8730085078     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.889322         0.000000000        -3587.016314         0.000000000    
 nebbfgs> Energy rose from     -3587.889322     to     -3587.839424     by     0.4989818829E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.889322         0.000000000        -3587.839424         0.000000000    
 nebbfgs> steps:    471    -170.8516465        0.8809951324       56.04%  13.1             0.15515E-03        15.171    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.884576     to     -3587.613814     by     0.2707618828     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.884576         0.000000000        -3587.613814         0.000000000    
 nebbfgs> steps:    472    -170.8506773        0.8856047627       56.08%  13.1             0.73039E-03        15.171    
 nebbfgs> Energy rose from     -3587.864223     to     -3587.037290     by     0.8269333357     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.864223         0.000000000        -3587.037290         0.000000000    
 nebbfgs> Energy rose from     -3587.864223     to     -3587.818373     by     0.4585035703E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.864223         0.000000000        -3587.818373         0.000000000    
 nebbfgs> steps:    473    -170.8504696        0.8847954787       56.09%  13.1             0.15412E-03        15.171    
 nebbfgs> Energy rose from     -3587.859862     to     -3587.071826     by     0.7880357854     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.859862         0.000000000        -3587.071826         0.000000000    
 nebbfgs> Energy rose from     -3587.859862     to     -3587.814348     by     0.4551355326E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.859862         0.000000000        -3587.814348         0.000000000    
 nebbfgs> steps:    474    -170.8502617        0.8843585945       56.10%  13.1             0.15438E-03        15.171    
 nebbfgs> Energy rose from     -3587.855496     to     -3587.064805     by     0.7906917256     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.855496         0.000000000        -3587.064805         0.000000000    
 nebbfgs> Energy rose from     -3587.855496     to     -3587.811683     by     0.4381288523E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.855496         0.000000000        -3587.811683         0.000000000    
 nebbfgs> Increasing DNEB force constant to      15.62650652    
 nebbfgs> steps:    475    -170.8500630        0.8862120106       56.11%  13.1             0.15632E-03        15.627    
 writeprofile> NEB profile was saved to file "neb.EofS.475"
 nebbfgs> Energy rose from     -3587.851322     to     -3587.030005     by     0.8213172252     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.851322         0.000000000        -3587.030005         0.000000000    
 nebbfgs> Energy rose from     -3587.851322     to     -3587.805387     by     0.4593540229E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.851322         0.000000000        -3587.805387         0.000000000    
 nebbfgs> steps:    476    -170.8498545        0.9088373921       56.11%  13.1             0.15497E-03        15.627    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.846945     to     -3587.707434     by     0.1395110745     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.846945         0.000000000        -3587.707434         0.000000000    
 nebbfgs> steps:    477    -170.8493513        0.9069043479       56.13%  13.1             0.46752E-03        15.627    
 nebbfgs> Energy rose from     -3587.836377     to     -3587.003964     by     0.8324125927     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.836377         0.000000000        -3587.003964         0.000000000    
 nebbfgs> Energy rose from     -3587.836377     to     -3587.797192     by     0.3918451970E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.836377         0.000000000        -3587.797192         0.000000000    
 nebbfgs> steps:    478    -170.8491789        0.9052324413       56.13%  13.1             0.15776E-03        15.627    
 nebbfgs> Energy rose from     -3587.832757     to     -3586.990145     by     0.8426113720     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.832757         0.000000000        -3586.990145         0.000000000    
 nebbfgs> Energy rose from     -3587.832757     to     -3587.793524     by     0.3923263789E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.832757         0.000000000        -3587.793524         0.000000000    
 nebbfgs> steps:    479    -170.8490066        0.9023661361       56.13%  13.1             0.15768E-03        15.627    
 nebbfgs> Energy rose from     -3587.829138     to     -3586.988099     by     0.8410397374     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.829138         0.000000000        -3586.988099         0.000000000    
 nebbfgs> Energy rose from     -3587.829138     to     -3587.789899     by     0.3923915801E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.829138         0.000000000        -3587.789899         0.000000000    
 nebbfgs> Increasing DNEB force constant to      16.09530172    
 nebbfgs> steps:    480    -170.8488340        0.8993953262       56.13%  13.1             0.15787E-03        16.095    
 nebbfgs> Energy rose from     -3587.825513     to     -3586.985173     by     0.8403407090     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.825513         0.000000000        -3586.985173         0.000000000    
 nebbfgs> Energy rose from     -3587.825513     to     -3587.785996     by     0.3951693364E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.825513         0.000000000        -3587.785996         0.000000000    
 nebbfgs> steps:    481    -170.8486597        0.9228688720       56.13%  13.1             0.15798E-03        16.095    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.821853     to     -3587.559954     by     0.2618998582     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.821853         0.000000000        -3587.559954         0.000000000    
 nebbfgs> steps:    482    -170.8479613        0.9245215343       56.14%  13.1             0.71059E-03        16.095    
 nebbfgs> Energy rose from     -3587.807188     to     -3586.865526     by     0.9416626612     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.807188         0.000000000        -3586.865526         0.000000000    
 nebbfgs> Energy rose from     -3587.807188     to     -3587.769441     by     0.3774725575E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.807188         0.000000000        -3587.769441         0.000000000    
 nebbfgs> steps:    483    -170.8478003        0.9225471726       56.14%  13.1             0.15757E-03        16.095    
 nebbfgs> Energy rose from     -3587.803807     to     -3586.868833     by     0.9349739062     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.803807         0.000000000        -3586.868833         0.000000000    
 nebbfgs> Energy rose from     -3587.803807     to     -3587.766827     by     0.3697990631E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.803807         0.000000000        -3587.766827         0.000000000    
 nebbfgs> steps:    484    -170.8476430        0.9210774049       56.14%  13.1             0.15774E-03        16.095    
 nebbfgs> Energy rose from     -3587.800504     to     -3586.825108     by     0.9753963257     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.800504         0.000000000        -3586.825108         0.000000000    
 nebbfgs> Energy rose from     -3587.800504     to     -3587.762718     by     0.3778589291E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.800504         0.000000000        -3587.762718         0.000000000    
 nebbfgs> Increasing DNEB force constant to      16.57816077    
 nebbfgs> steps:    485    -170.8474833        0.9190223738       56.15%  13.1             0.15789E-03        16.578    
 nebbfgs> Energy rose from     -3587.797150     to     -3586.807162     by     0.9899874454     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.797150         0.000000000        -3586.807162         0.000000000    
 nebbfgs> Energy rose from     -3587.797150     to     -3587.758711     by     0.3843852805E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.797150         0.000000000        -3587.758711         0.000000000    
 nebbfgs> steps:    486    -170.8473207        0.9439545691       56.15%  13.1             0.15801E-03        16.578    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.793735     to     -3587.565153     by     0.2285817623     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.793735         0.000000000        -3587.565153         0.000000000    
 nebbfgs> steps:    487    -170.8467079        0.9323537069       56.16%  13.1             0.65593E-03        16.578    
 nebbfgs> Energy rose from     -3587.780865     to     -3586.836242     by     0.9446226013     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.780865         0.000000000        -3586.836242         0.000000000    
 nebbfgs> Energy rose from     -3587.780865     to     -3587.743644     by     0.3722072789E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.780865         0.000000000        -3587.743644         0.000000000    
 nebbfgs> steps:    488    -170.8465482        0.9298825748       56.17%  13.1             0.15729E-03        16.578    
 nebbfgs> Energy rose from     -3587.777513     to     -3586.961613     by     0.8159004460     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.777513         0.000000000        -3586.961613         0.000000000    
 nebbfgs> Energy rose from     -3587.777513     to     -3587.740936     by     0.3657729251E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.777513         0.000000000        -3587.740936         0.000000000    
 nebbfgs> steps:    489    -170.8463853        0.9283906687       56.17%  13.1             0.15711E-03        16.578    
 nebbfgs> Energy rose from     -3587.774092     to     -3586.991402     by     0.7826903666     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.774092         0.000000000        -3586.991402         0.000000000    
 nebbfgs> Energy rose from     -3587.774092     to     -3587.737252     by     0.3683981101E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.774092         0.000000000        -3587.737252         0.000000000    
 nebbfgs> Increasing DNEB force constant to      17.07550559    
 nebbfgs> steps:    490    -170.8462193        0.9272598736       56.17%  13.1             0.15719E-03        17.076    
 nebbfgs> Energy rose from     -3587.770604     to     -3586.994207     by     0.7763976892     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.770604         0.000000000        -3586.994207         0.000000000    
 nebbfgs> Energy rose from     -3587.770604     to     -3587.733194     by     0.3741003237E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.770604         0.000000000        -3587.733194         0.000000000    
 nebbfgs> steps:    491    -170.8460498        0.9539603616       56.18%  13.1             0.15747E-03        17.076    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.767046     to     -3587.580025     by     0.1870202515     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.767046         0.000000000        -3587.580025         0.000000000    
 nebbfgs> steps:    492    -170.8454072        0.9567580198       56.19%  13.1             0.69935E-03        17.076    
 nebbfgs> Energy rose from     -3587.753551     to     -3586.933023     by     0.8205281751     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.753551         0.000000000        -3586.933023         0.000000000    
 nebbfgs> Energy rose from     -3587.753551     to     -3587.719132     by     0.3441953640E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.753551         0.000000000        -3587.719132         0.000000000    
 nebbfgs> steps:    493    -170.8452541        0.9543151229       56.20%  13.1             0.15600E-03        17.076    
 nebbfgs> Energy rose from     -3587.750337     to     -3586.820485     by     0.9298522167     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.750337         0.000000000        -3586.820485         0.000000000    
 nebbfgs> Energy rose from     -3587.750337     to     -3587.714065     by     0.3627218227E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.750337         0.000000000        -3587.714065         0.000000000    
 nebbfgs> steps:    494    -170.8450965        0.9512543057       56.20%  13.1             0.15611E-03        17.076    
 nebbfgs> Energy rose from     -3587.747026     to     -3586.413612     by      1.333413783     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.747026         0.000000000        -3586.413612         0.000000000    
 nebbfgs> Energy rose from     -3587.747026     to     -3587.705465     by     0.4156105285E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.747026         0.000000000        -3587.705465         0.000000000    
 nebbfgs> Increasing DNEB force constant to      17.58777076    
 nebbfgs> steps:    495    -170.8449288        0.9521618639       56.20%  13.1             0.15520E-03        17.588    
 nebbfgs> Energy rose from     -3587.743504     to     -3586.867661     by     0.8758427796     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.743504         0.000000000        -3586.867661         0.000000000    
 nebbfgs> Energy rose from     -3587.743504     to     -3587.706993     by     0.3651168462E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.743504         0.000000000        -3587.706993         0.000000000    
 nebbfgs> steps:    496    -170.8447660        0.9803099864       56.21%  13.1             0.15537E-03        17.588    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.740085     to     -3587.321011     by     0.4190743710     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.740085         0.000000000        -3587.321011         0.000000000    
 nebbfgs> steps:    497    -170.8438514         1.001652010       56.23%  13.1             0.85775E-03        17.588    
 nebbfgs> Energy rose from     -3587.720880     to     -3586.640421     by      1.080458396     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.720880         0.000000000        -3586.640421         0.000000000    
 nebbfgs> Energy rose from     -3587.720880     to     -3587.681433     by     0.3944639020E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.720880         0.000000000        -3587.681433         0.000000000    
 nebbfgs> steps:    498    -170.8436813         1.001700436       56.23%  13.1             0.15512E-03        17.588    
 nebbfgs> Energy rose from     -3587.717306     to     -3586.622001     by      1.095305143     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.717306         0.000000000        -3586.622001         0.000000000    
 nebbfgs> Energy rose from     -3587.717306     to     -3587.676888     by     0.4041827582E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.717306         0.000000000        -3587.676888         0.000000000    
 nebbfgs> steps:    499    -170.8435067         1.001969216       56.24%  13.1             0.15540E-03        17.588    
 nebbfgs> Energy rose from     -3587.713640     to     -3586.590526     by      1.123113834     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.713640         0.000000000        -3586.590526         0.000000000    
 nebbfgs> Energy rose from     -3587.713640     to     -3587.671716     by     0.4192383236E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.713640         0.000000000        -3587.671716         0.000000000    
 nebbfgs> Increasing DNEB force constant to      18.11540388    
 nebbfgs> steps:    500    -170.8433255         1.002405966       56.24%  13.1             0.15576E-03        18.115    
 rwg> NEB coordinates were saved to xyz file "neb.500.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.500"
 nebbfgs> Energy rose from     -3587.709836     to     -3586.548596     by      1.161239675     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.709836         0.000000000        -3586.548596         0.000000000    
 nebbfgs> Energy rose from     -3587.709836     to     -3587.665642     by     0.4419350057E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.709836         0.000000000        -3587.665642         0.000000000    
 nebbfgs> steps:    501    -170.8431346         1.032536870       56.24%  13.1             0.15627E-03        18.115    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.705826     to     -3587.448555     by     0.2572708474     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.705826         0.000000000        -3587.448555         0.000000000    
 nebbfgs> steps:    502    -170.8423585         1.037188746       56.26%  13.1             0.69330E-03        18.115    
 nebbfgs> Energy rose from     -3587.689529     to     -3586.469644     by      1.219885358     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.689529         0.000000000        -3586.469644         0.000000000    
 nebbfgs> Energy rose from     -3587.689529     to     -3587.644280     by     0.4524968845E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.689529         0.000000000        -3587.644280         0.000000000    
 nebbfgs> steps:    503    -170.8421644         1.037721750       56.26%  13.1             0.15697E-03        18.115    
 nebbfgs> Energy rose from     -3587.685453     to     -3586.513471     by      1.171981602     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.685453         0.000000000        -3586.513471         0.000000000    
 nebbfgs> Energy rose from     -3587.685453     to     -3587.640012     by     0.4544028056E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.685453         0.000000000        -3587.640012         0.000000000    
 nebbfgs> steps:    504    -170.8419668         1.037629613       56.27%  13.1             0.15682E-03        18.115    
 nebbfgs> Energy rose from     -3587.681302     to     -3586.543540     by      1.137762812     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.681302         0.000000000        -3586.543540         0.000000000    
 nebbfgs> Energy rose from     -3587.681302     to     -3587.634553     by     0.4674938608E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.681302         0.000000000        -3587.634553         0.000000000    
 nebbfgs> Increasing DNEB force constant to      18.65886600    
 nebbfgs> steps:    505    -170.8417623         1.037702697       56.27%  13.1             0.15862E-03        18.659    
 nebbfgs> Energy rose from     -3587.677008     to     -3586.543907     by      1.133100960     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.677008         0.000000000        -3586.543907         0.000000000    
 nebbfgs> Energy rose from     -3587.677008     to     -3587.628896     by     0.4811242780E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.677008         0.000000000        -3587.628896         0.000000000    
 nebbfgs> steps:    506    -170.8415510         1.068446094       56.27%  13.1             0.15940E-03        18.659    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.672570     to     -3587.281266     by     0.3913042827     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.672570         0.000000000        -3587.281266         0.000000000    
 nebbfgs> Energy rose from     -3587.672570     to     -3587.650576     by     0.2199435247E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.672570         0.000000000        -3587.650576         0.000000000    
 nebbfgs> steps:    507    -170.8414529         1.069636019       56.28%  13.1             0.83065E-04        18.659    
 nebbfgs> Energy rose from     -3587.670511     to     -3586.776088     by     0.8944230666     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.670511         0.000000000        -3586.776088         0.000000000    
 nebbfgs> Energy rose from     -3587.670511     to     -3587.632552     by     0.3795917087E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.670511         0.000000000        -3587.632552         0.000000000    
 nebbfgs> steps:    508    -170.8412869         1.071449565       56.28%  13.1             0.14418E-03        18.659    
 nebbfgs> Energy rose from     -3587.667024     to     -3586.601623     by      1.065401133     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.667024         0.000000000        -3586.601623         0.000000000    
 nebbfgs> Energy rose from     -3587.667024     to     -3587.623326     by     0.4369833995E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.667024         0.000000000        -3587.623326         0.000000000    
 nebbfgs> steps:    509    -170.8410953         1.072394022       56.28%  13.1             0.15892E-03        18.659    
 nebbfgs> Energy rose from     -3587.663002     to     -3586.585040     by      1.077962148     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.663002         0.000000000        -3586.585040         0.000000000    
 nebbfgs> Energy rose from     -3587.663002     to     -3587.617998     by     0.4500376678E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.663002         0.000000000        -3587.617998         0.000000000    
 nebbfgs> Increasing DNEB force constant to      19.21863198    
 nebbfgs> steps:    510    -170.8408978         1.073219608       56.29%  13.1             0.15953E-03        19.219    
 nebbfgs> Energy rose from     -3587.658854     to     -3586.560930     by      1.097923707     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.658854         0.000000000        -3586.560930         0.000000000    
 nebbfgs> Energy rose from     -3587.658854     to     -3587.612527     by     0.4632726743E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.658854         0.000000000        -3587.612527         0.000000000    
 nebbfgs> steps:    511    -170.8406944         1.105444602       56.29%  13.1             0.15999E-03        19.219    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.654582     to     -3587.410063     by     0.2445194032     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.654582         0.000000000        -3587.410063         0.000000000    
 nebbfgs> steps:    512    -170.8399118         1.113435812       56.31%  13.2             0.68162E-03        19.219    
 nebbfgs> Energy rose from     -3587.638148     to     -3586.594035     by      1.044113115     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.638148         0.000000000        -3586.594035         0.000000000    
 nebbfgs> Energy rose from     -3587.638148     to     -3587.594848     by     0.4329996650E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.638148         0.000000000        -3587.594848         0.000000000    
 nebbfgs> steps:    513    -170.8397207         1.111921068       56.32%  13.2             0.15887E-03        19.219    
 nebbfgs> Energy rose from     -3587.634135     to     -3586.572569     by      1.061566341     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.634135         0.000000000        -3586.572569         0.000000000    
 nebbfgs> Energy rose from     -3587.634135     to     -3587.590094     by     0.4404088868E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.634135         0.000000000        -3587.590094         0.000000000    
 nebbfgs> steps:    514    -170.8395263         1.110617471       56.32%  13.2             0.15889E-03        19.219    
 nebbfgs> Energy rose from     -3587.630052     to     -3586.558636     by      1.071416376     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.630052         0.000000000        -3586.558636         0.000000000    
 nebbfgs> Energy rose from     -3587.630052     to     -3587.585281     by     0.4477128001E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.630052         0.000000000        -3587.585281         0.000000000    
 nebbfgs> Increasing DNEB force constant to      19.79519094    
 nebbfgs> steps:    515    -170.8393285         1.109349123       56.33%  13.2             0.15911E-03        19.795    
 nebbfgs> Energy rose from     -3587.625899     to     -3586.544894     by      1.081004764     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.625899         0.000000000        -3586.544894         0.000000000    
 nebbfgs> Energy rose from     -3587.625899     to     -3587.580225     by     0.4567392268E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.625899         0.000000000        -3587.580225         0.000000000    
 nebbfgs> steps:    516    -170.8391265         1.141001161       56.33%  13.2             0.15936E-03        19.795    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.621657     to     -3587.368986     by     0.2526704878     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.621657         0.000000000        -3587.368986         0.000000000    
 nebbfgs> steps:    517    -170.8383356         1.141681629       56.36%  13.2             0.70735E-03        19.795    
 nebbfgs> Energy rose from     -3587.605048     to     -3586.455043     by      1.150005427     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.605048         0.000000000        -3586.455043         0.000000000    
 nebbfgs> Energy rose from     -3587.605048     to     -3587.561313     by     0.4373460702E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.605048         0.000000000        -3587.561313         0.000000000    
 nebbfgs> steps:    518    -170.8381457         1.141869647       56.36%  13.2             0.15930E-03        19.795    
 nebbfgs> Energy rose from     -3587.601060     to     -3586.504310     by      1.096749637     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.601060         0.000000000        -3586.504310         0.000000000    
 nebbfgs> Energy rose from     -3587.601060     to     -3587.556064     by     0.4499563742E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.601060         0.000000000        -3587.556064         0.000000000    
 nebbfgs> steps:    519    -170.8379480         1.141240942       56.37%  13.2             0.16058E-03        19.795    
 nebbfgs> Energy rose from     -3587.596908     to     -3586.539324     by      1.057584207     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.596908         0.000000000        -3586.539324         0.000000000    
 nebbfgs> Energy rose from     -3587.596908     to     -3587.550580     by     0.4632868536E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.596908         0.000000000        -3587.550580         0.000000000    
 nebbfgs> Increasing DNEB force constant to      20.38904667    
 nebbfgs> steps:    520    -170.8377436         1.142386689       56.37%  13.2             0.16317E-03        20.389    
 nebbfgs> Energy rose from     -3587.592617     to     -3586.337902     by      1.254714433     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.592617         0.000000000        -3586.337902         0.000000000    
 nebbfgs> Energy rose from     -3587.592617     to     -3587.539597     by     0.5301952949E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.592617         0.000000000        -3587.539597         0.000000000    
 nebbfgs> steps:    521    -170.8375164         1.169960928       56.37%  13.2             0.16570E-03        20.389    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.587844     to     -3587.412804     by     0.1750402069     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.587844         0.000000000        -3587.412804         0.000000000    
 nebbfgs> steps:    522    -170.8370255         1.213516948       56.39%  13.2             0.45778E-03        20.389    
 nebbfgs> Energy rose from     -3587.577535     to     -3586.676026     by     0.9015084584     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.577535         0.000000000        -3586.676026         0.000000000    
 nebbfgs> Energy rose from     -3587.577535     to     -3587.547186     by     0.3034891995E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.577535         0.000000000        -3587.547186         0.000000000    
 nebbfgs> steps:    523    -170.8369092         1.203420226       56.40%  13.2             0.87645E-04        20.389    
 nebbfgs> Energy rose from     -3587.575093     to     -3585.754534     by      1.820559271     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.575093         0.000000000        -3585.754534         0.000000000    
 nebbfgs> Energy rose from     -3587.575093     to     -3587.519665     by     0.5542787763E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.575093         0.000000000        -3587.519665         0.000000000    
 nebbfgs> steps:    524    -170.8366940         1.203574288       56.40%  13.2             0.16273E-03        20.389    
 nebbfgs> Energy rose from     -3587.570574     to     -3587.368054     by     0.2025193225     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.570574         0.000000000        -3587.368054         0.000000000    
 nebbfgs> Increasing DNEB force constant to      21.00071807    
 nebbfgs> steps:    525    -170.8360519         1.229886915       56.41%  13.2             0.45985E-03        21.001    
 writeprofile> NEB profile was saved to file "neb.EofS.525"
 nebbfgs> Energy rose from     -3587.557091     to     -3587.290082     by     0.2670084926     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.557091         0.000000000        -3587.290082         0.000000000    
 nebbfgs> steps:    526    -170.8351051         1.255914777       56.41%  13.2             0.51549E-03        21.001    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.537206     to     -3583.173183     by      4.364023290     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.537206         0.000000000        -3583.173183         0.000000000    
 nebbfgs> Energy rose from     -3587.537206     to     -3587.445108     by     0.9209889206E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.537206         0.000000000        -3587.445108         0.000000000    
 nebbfgs> steps:    527    -170.8348223         1.209958733       56.39%  13.2             0.13597E-03        21.001    
 nebbfgs> Energy rose from     -3587.531268     to     -3585.684097     by      1.847170773     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.531268         0.000000000        -3585.684097         0.000000000    
 nebbfgs> Energy rose from     -3587.531268     to     -3587.450269     by     0.8099890714E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.531268         0.000000000        -3587.450269         0.000000000    
 nebbfgs> steps:    528    -170.8344770         1.203061069       56.39%  13.2             0.16703E-03        21.001    
 nebbfgs> Energy rose from     -3587.524018     to     -3586.511266     by      1.012751611     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.524018         0.000000000        -3586.511266         0.000000000    
 nebbfgs> Energy rose from     -3587.524018     to     -3587.467117     by     0.5690082781E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.524018         0.000000000        -3587.467117         0.000000000    
 nebbfgs> steps:    529    -170.8342248         1.199202544       56.39%  13.2             0.11489E-03        21.001    
 nebbfgs> Energy rose from     -3587.518722     to     -3586.308345     by      1.210376795     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.518722         0.000000000        -3586.308345         0.000000000    
 nebbfgs> Energy rose from     -3587.518722     to     -3587.451782     by     0.6694001723E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.518722         0.000000000        -3587.451782         0.000000000    
 nebbfgs> Increasing DNEB force constant to      21.63073961    
 nebbfgs> steps:    530    -170.8339294         1.191549395       56.38%  13.2             0.12768E-03        21.631    
 nebbfgs> Energy rose from     -3587.512518     to     -3585.648614     by      1.863903876     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.512518         0.000000000        -3585.648614         0.000000000    
 nebbfgs> Energy rose from     -3587.512518     to     -3587.419496     by     0.9302214502E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.512518         0.000000000        -3587.419496         0.000000000    
 nebbfgs> steps:    531    -170.8335250         1.217228081       56.37%  13.2             0.17301E-03        21.631    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.504025     to     -3585.739715     by      1.764309509     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.504025         0.000000000        -3585.739715         0.000000000    
 nebbfgs> Energy rose from     -3587.504025     to     -3587.427099     by     0.7692599323E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.504025         0.000000000        -3587.427099         0.000000000    
 nebbfgs> steps:    532    -170.8332034         1.209326536       56.37%  13.2             0.12956E-03        21.631    
 nebbfgs> Energy rose from     -3587.497272     to     -3586.993231     by     0.5040410685     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.497272         0.000000000        -3586.993231         0.000000000    
 nebbfgs> Energy rose from     -3587.497272     to     -3587.465309     by     0.3196386513E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.497272         0.000000000        -3587.465309         0.000000000    
 nebbfgs> steps:    533    -170.8330599         1.206559614       56.36%  13.2             0.54185E-04        21.631    
 nebbfgs> Energy rose from     -3587.494258     to     -3586.761286     by     0.7329721705     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.494258         0.000000000        -3586.761286         0.000000000    
 nebbfgs> Energy rose from     -3587.494258     to     -3587.451065     by     0.4319280695E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.494258         0.000000000        -3587.451065         0.000000000    
 nebbfgs> steps:    534    -170.8328683         1.203842158       56.36%  13.2             0.69486E-04        21.631    
 nebbfgs> Energy rose from     -3587.490235     to     -3586.333471     by      1.156763855     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.490235         0.000000000        -3586.333471         0.000000000    
 nebbfgs> Energy rose from     -3587.490235     to     -3587.428897     by     0.6133756679E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.490235         0.000000000        -3587.428897         0.000000000    
 nebbfgs> Increasing DNEB force constant to      22.27966180    
 nebbfgs> steps:    535    -170.8326016         1.200764818       56.35%  13.2             0.93088E-04        22.280    
 nebbfgs> Energy rose from     -3587.484633     to     -3585.547886     by      1.936746926     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.484633         0.000000000        -3585.547886         0.000000000    
 nebbfgs> Energy rose from     -3587.484633     to     -3587.390596     by     0.9403713391E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.484633         0.000000000        -3587.390596         0.000000000    
 nebbfgs> steps:    536    -170.8321993         1.230473556       56.34%  13.2             0.13924E-03        22.280    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.476186     to     -3586.408723     by      1.067463029     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.476186         0.000000000        -3586.408723         0.000000000    
 nebbfgs> Energy rose from     -3587.476186     to     -3587.417894     by     0.5829139223E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.476186         0.000000000        -3587.417894         0.000000000    
 nebbfgs> steps:    537    -170.8319443         1.227526380       56.33%  13.2             0.86869E-04        22.280    
 nebbfgs> Energy rose from     -3587.470830     to     -3585.185153     by      2.285676952     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.470830         0.000000000        -3585.185153         0.000000000    
 nebbfgs> Energy rose from     -3587.470830     to     -3587.369412     by     0.1014176714     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.470830         0.000000000        -3587.369412         0.000000000    
 nebbfgs> steps:    538    -170.8315189         1.222728941       56.32%  13.2             0.14251E-03        22.280    
 nebbfgs> Energy rose from     -3587.461897     to     -3584.070914     by      3.390982802     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.461897         0.000000000        -3584.070914         0.000000000    
 nebbfgs> Energy rose from     -3587.461897     to     -3587.327475     by     0.1344216993     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.461897         0.000000000        -3587.327475         0.000000000    
 nebbfgs> steps:    539    -170.8309701         1.216532709       56.30%  13.2             0.17918E-03        22.280    
 nebbfgs> Energy rose from     -3587.450371     to     -3584.017739     by      3.432632244     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.450371         0.000000000        -3584.017739         0.000000000    
 nebbfgs> Energy rose from     -3587.450371     to     -3587.311712     by     0.1386595523     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.450371         0.000000000        -3587.311712         0.000000000    
 nebbfgs> Increasing DNEB force constant to      22.94805165    
 nebbfgs> steps:    540    -170.8304017         1.208041390       56.29%  13.2             0.18108E-03        22.948    
 nebbfgs> Energy rose from     -3587.438436     to     -3584.109363     by      3.329072705     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.438436         0.000000000        -3584.109363         0.000000000    
 nebbfgs> Energy rose from     -3587.438436     to     -3587.297140     by     0.1412964397     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.438436         0.000000000        -3587.297140         0.000000000    
 nebbfgs> steps:    541    -170.8298160         1.234822282       56.27%  13.1             0.18368E-03        22.948    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.426136     to     -3584.606270     by      2.819866079     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.426136         0.000000000        -3584.606270         0.000000000    
 nebbfgs> Energy rose from     -3587.426136     to     -3587.308056     by     0.1180797338     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.426136         0.000000000        -3587.308056         0.000000000    
 nebbfgs> steps:    542    -170.8293289         1.228659140       56.26%  13.1             0.14861E-03        22.948    
 nebbfgs> Energy rose from     -3587.415907     to     -3586.124380     by      1.291527345     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.415907         0.000000000        -3586.124380         0.000000000    
 nebbfgs> Energy rose from     -3587.415907     to     -3587.343569     by     0.7233883760E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.415907         0.000000000        -3587.343569         0.000000000    
 nebbfgs> steps:    543    -170.8290111         1.224811268       56.25%  13.1             0.94506E-04        22.948    
 nebbfgs> Energy rose from     -3587.409232     to     -3585.323885     by      2.085347265     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.409232         0.000000000        -3585.323885         0.000000000    
 nebbfgs> Energy rose from     -3587.409232     to     -3587.300446     by     0.1087859867     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.409232         0.000000000        -3587.300446         0.000000000    
 nebbfgs> steps:    544    -170.8285397         1.220523944       56.24%  13.1             0.13721E-03        22.948    
 nebbfgs> Energy rose from     -3587.399333     to     -3584.321342     by      3.077991438     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.399333         0.000000000        -3584.321342         0.000000000    
 nebbfgs> Energy rose from     -3587.399333     to     -3587.248866     by     0.1504673796     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.399333         0.000000000        -3587.248866         0.000000000    
 nebbfgs> Increasing DNEB force constant to      23.63649320    
 nebbfgs> steps:    545    -170.8278964         1.216276818       56.23%  13.1             0.18188E-03        23.636    
 nebbfgs> Energy rose from     -3587.385823     to     -3584.270236     by      3.115587728     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.385823         0.000000000        -3584.270236         0.000000000    
 nebbfgs> Energy rose from     -3587.385823     to     -3587.227744     by     0.1580795905     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.385823         0.000000000        -3587.227744         0.000000000    
 nebbfgs> steps:    546    -170.8272158         1.248303411       56.21%  13.1             0.18746E-03        23.636    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.371531     to     -3585.919974     by      1.451556737     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.371531         0.000000000        -3585.919974         0.000000000    
 nebbfgs> Energy rose from     -3587.371531     to     -3587.288767     by     0.8276432050E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.371531         0.000000000        -3587.288767         0.000000000    
 nebbfgs> steps:    547    -170.8268509         1.247342213       56.21%  13.1             0.10212E-03        23.636    
 nebbfgs> Energy rose from     -3587.363869     to     -3585.807747     by      1.556121735     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.363869         0.000000000        -3585.807747         0.000000000    
 nebbfgs> Energy rose from     -3587.363869     to     -3587.270378     by     0.9349138601E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.363869         0.000000000        -3587.270378         0.000000000    
 nebbfgs> steps:    548    -170.8264350         1.246068260       56.20%  13.1             0.11555E-03        23.636    
 nebbfgs> Energy rose from     -3587.355136     to     -3584.429926     by      2.925209916     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.355136         0.000000000        -3584.429926         0.000000000    
 nebbfgs> Energy rose from     -3587.355136     to     -3587.200399     by     0.1547362124     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.355136         0.000000000        -3587.200399         0.000000000    
 nebbfgs> steps:    549    -170.8257627         1.243022114       56.19%  13.1             0.18372E-03        23.636    
 nebbfgs> Energy rose from     -3587.341017     to     -3584.244192     by      3.096824335     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.341017         0.000000000        -3584.244192         0.000000000    
 nebbfgs> Energy rose from     -3587.341017     to     -3587.176374     by     0.1646424418     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.341017         0.000000000        -3587.176374         0.000000000    
 nebbfgs> Increasing DNEB force constant to      24.34558800    
 nebbfgs> steps:    550    -170.8250505         1.238059111       56.18%  13.1             0.19217E-03        24.346    
 writeprofile> NEB profile was saved to file "neb.EofS.550"
 nebbfgs> Energy rose from     -3587.326060     to     -3584.487432     by      2.838627930     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.326060         0.000000000        -3584.487432         0.000000000    
 nebbfgs> Energy rose from     -3587.326060     to     -3587.160662     by     0.1653975158     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.326060         0.000000000        -3587.160662         0.000000000    
 nebbfgs> steps:    551    -170.8243220         1.270023447       56.17%  13.1             0.19370E-03        24.346    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.310762     to     -3585.971456     by      1.339305388     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.310762         0.000000000        -3585.971456         0.000000000    
 nebbfgs> Energy rose from     -3587.310762     to     -3587.227866     by     0.8289550364E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.310762         0.000000000        -3587.227866         0.000000000    
 nebbfgs> steps:    552    -170.8239519         1.268073777       56.16%  13.1             0.10155E-03        24.346    
 nebbfgs> Energy rose from     -3587.302989     to     -3585.279392     by      2.023596661     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.302989         0.000000000        -3585.279392         0.000000000    
 nebbfgs> Energy rose from     -3587.302989     to     -3587.184988     by     0.1180006992     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.302989         0.000000000        -3587.184988         0.000000000    
 nebbfgs> steps:    553    -170.8234313         1.264121377       56.15%  13.1             0.14361E-03        24.346    
 nebbfgs> Energy rose from     -3587.292057     to     -3584.403669     by      2.888387900     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.292057         0.000000000        -3584.403669         0.000000000    
 nebbfgs> Energy rose from     -3587.292057     to     -3587.132868     by     0.1591888129     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.292057         0.000000000        -3587.132868         0.000000000    
 nebbfgs> steps:    554    -170.8227383         1.259932548       56.14%  13.1             0.18999E-03        24.346    
 nebbfgs> Energy rose from     -3587.277505     to     -3584.412865     by      2.864639687     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.277505         0.000000000        -3584.412865         0.000000000    
 nebbfgs> Energy rose from     -3587.277505     to     -3587.115867     by     0.1616383637     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.277505         0.000000000        -3587.115867         0.000000000    
 nebbfgs> Increasing DNEB force constant to      25.07595564    
 nebbfgs> steps:    555    -170.8220313         1.253480879       56.13%  13.1             0.19192E-03        25.076    
 nebbfgs> Energy rose from     -3587.262657     to     -3584.551649     by      2.711007421     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.262657         0.000000000        -3584.551649         0.000000000    
 nebbfgs> Energy rose from     -3587.262657     to     -3587.099350     by     0.1633070800     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.262657         0.000000000        -3587.099350         0.000000000    
 nebbfgs> steps:    556    -170.8213096         1.282733156       56.12%  13.1             0.19610E-03        25.076    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.247501     to     -3585.083571     by      2.163929184     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.247501         0.000000000        -3585.083571         0.000000000    
 nebbfgs> Energy rose from     -3587.247501     to     -3587.130120     by     0.1173804152     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.247501         0.000000000        -3587.130120         0.000000000    
 nebbfgs> steps:    557    -170.8207996         1.275273280       56.12%  13.1             0.13739E-03        25.076    
 nebbfgs> Energy rose from     -3587.236792     to     -3586.171772     by      1.065020106     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.236792         0.000000000        -3586.171772         0.000000000    
 nebbfgs> Energy rose from     -3587.236792     to     -3587.164936     by     0.7185645054E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.236792         0.000000000        -3587.164936         0.000000000    
 nebbfgs> steps:    558    -170.8204744         1.272653679       56.11%  13.1             0.86861E-04        25.076    
 nebbfgs> Energy rose from     -3587.229962     to     -3585.061152     by      2.168810134     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.229962         0.000000000        -3585.061152         0.000000000    
 nebbfgs> Energy rose from     -3587.229962     to     -3587.099620     by     0.1303427082     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.229962         0.000000000        -3587.099620         0.000000000    
 nebbfgs> steps:    559    -170.8198970         1.269737619       56.11%  13.1             0.15231E-03        25.076    
 nebbfgs> Energy rose from     -3587.217836     to     -3584.267768     by      2.950067688     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.217836         0.000000000        -3584.267768         0.000000000    
 nebbfgs> Energy rose from     -3587.217836     to     -3587.048403     by     0.1694334243     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.217836         0.000000000        -3587.048403         0.000000000    
 nebbfgs> Increasing DNEB force constant to      25.82823431    
 nebbfgs> steps:    560    -170.8191543         1.264171574       56.10%  13.1             0.19328E-03        25.828    
 nebbfgs> Energy rose from     -3587.202241     to     -3584.417194     by      2.785047138     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.202241         0.000000000        -3584.417194         0.000000000    
 nebbfgs> Energy rose from     -3587.202241     to     -3587.031457     by     0.1707844290     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.202241         0.000000000        -3587.031457         0.000000000    
 nebbfgs> steps:    561    -170.8183970         1.296580280       56.10%  13.1             0.19570E-03        25.828    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.186337     to     -3585.363355     by      1.822981854     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.186337         0.000000000        -3585.363355         0.000000000    
 nebbfgs> Energy rose from     -3587.186337     to     -3587.075963     by     0.1103735877     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.186337         0.000000000        -3587.075963         0.000000000    
 nebbfgs> steps:    562    -170.8179068         1.294413334       56.10%  13.0             0.12675E-03        25.828    
 nebbfgs> Energy rose from     -3587.176042     to     -3584.760797     by      2.415244701     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.176042         0.000000000        -3584.760797         0.000000000    
 nebbfgs> Energy rose from     -3587.176042     to     -3587.030813     by     0.1452295829     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.176042         0.000000000        -3587.030813         0.000000000    
 nebbfgs> steps:    563    -170.8172635         1.291901975       56.10%  13.0             0.16494E-03        25.828    
 nebbfgs> Energy rose from     -3587.162534     to     -3584.302414     by      2.860119959     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.162534         0.000000000        -3584.302414         0.000000000    
 nebbfgs> Energy rose from     -3587.162534     to     -3586.990656     by     0.1718776459     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.162534         0.000000000        -3586.990656         0.000000000    
 nebbfgs> steps:    564    -170.8165034         1.289938585       56.10%  13.0             0.19310E-03        25.828    
 nebbfgs> Energy rose from     -3587.146571     to     -3584.296443     by      2.850128066     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.146571         0.000000000        -3584.296443         0.000000000    
 nebbfgs> Energy rose from     -3587.146571     to     -3586.970752     by     0.1758189804     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.146571         0.000000000        -3586.970752         0.000000000    
 nebbfgs> Increasing DNEB force constant to      26.60308134    
 nebbfgs> steps:    565    -170.8157229         1.286490134       56.10%  13.0             0.19620E-03        26.603    
 nebbfgs> Energy rose from     -3587.130182     to     -3584.321163     by      2.809018397     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.130182         0.000000000        -3584.321163         0.000000000    
 nebbfgs> Energy rose from     -3587.130182     to     -3586.951576     by     0.1786053445     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.130182         0.000000000        -3586.951576         0.000000000    
 nebbfgs> steps:    566    -170.8149261         1.322740507       56.10%  13.0             0.19851E-03        26.603    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.113447     to     -3586.144795     by     0.9686520487     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.113447         0.000000000        -3586.144795         0.000000000    
 nebbfgs> Energy rose from     -3587.113447     to     -3587.042996     by     0.7045125675E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.113447         0.000000000        -3587.042996         0.000000000    
 nebbfgs> steps:    567    -170.8146034         1.322276631       56.11%  13.0             0.84632E-04        26.603    
 nebbfgs> Energy rose from     -3587.106672     to     -3584.525208     by      2.581464031     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.106672         0.000000000        -3584.525208         0.000000000    
 nebbfgs> Energy rose from     -3587.106672     to     -3586.942839     by     0.1638331461     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.106672         0.000000000        -3586.942839         0.000000000    
 nebbfgs> steps:    568    -170.8138719         1.319855228       56.11%  13.0             0.19218E-03        26.603    
 nebbfgs> Energy rose from     -3587.091309     to     -3584.644774     by      2.446535027     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.091309         0.000000000        -3584.644774         0.000000000    
 nebbfgs> Energy rose from     -3587.091309     to     -3586.926663     by     0.1646463984     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.091309         0.000000000        -3586.926663         0.000000000    
 nebbfgs> steps:    569    -170.8131303         1.316804328       56.11%  13.0             0.19378E-03        26.603    
 nebbfgs> Energy rose from     -3587.075737     to     -3584.616686     by      2.459050788     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.075737         0.000000000        -3584.616686         0.000000000    
 nebbfgs> Energy rose from     -3587.075737     to     -3586.906725     by     0.1690114888     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.075737         0.000000000        -3586.906725         0.000000000    
 nebbfgs> Increasing DNEB force constant to      27.40117378    
 nebbfgs> steps:    570    -170.8123680         1.312391223       56.12%  13.0             0.20355E-03        27.401    
 nebbfgs> Energy rose from     -3587.059727     to     -3584.595210     by      2.464517669     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.059727         0.000000000        -3584.595210         0.000000000    
 nebbfgs> Energy rose from     -3587.059727     to     -3586.887451     by     0.1722763347     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.059727         0.000000000        -3586.887451         0.000000000    
 nebbfgs> steps:    571    -170.8115892         1.349005540       56.12%  13.0             0.20529E-03        27.401    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.043373     to     -3585.667302     by      1.376071233     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.043373         0.000000000        -3585.667302         0.000000000    
 nebbfgs> Energy rose from     -3587.043373     to     -3586.959786     by     0.8358755463E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.043373         0.000000000        -3586.959786         0.000000000    
 nebbfgs> steps:    572    -170.8112176         1.353391084       56.12%  13.0             0.10572E-03        27.401    
 nebbfgs> Energy rose from     -3587.035570     to     -3585.988590     by      1.046979905     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.035570         0.000000000        -3585.988590         0.000000000    
 nebbfgs> Energy rose from     -3587.035570     to     -3586.969331     by     0.6623878981E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.035570         0.000000000        -3586.969331         0.000000000    
 nebbfgs> steps:    573    -170.8109210         1.358280050       56.13%  13.0             0.89638E-04        27.401    
 nebbfgs> Energy rose from     -3587.029340     to     -3585.727690     by      1.301650115     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.029340         0.000000000        -3585.727690         0.000000000    
 nebbfgs> Energy rose from     -3587.029340     to     -3586.954631     by     0.7470900787E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.029340         0.000000000        -3586.954631         0.000000000    
 nebbfgs> steps:    574    -170.8105923         1.365720304       56.13%  13.0             0.10382E-03        27.401    
 nebbfgs> Energy rose from     -3587.022439     to     -3585.417676     by      1.604762948     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.022439         0.000000000        -3585.417676         0.000000000    
 nebbfgs> Energy rose from     -3587.022439     to     -3586.944152     by     0.7828657353E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.022439         0.000000000        -3586.944152         0.000000000    
 nebbfgs> Increasing DNEB force constant to      28.22320899    
 nebbfgs> steps:    575    -170.8102595         1.377327578       56.14%  13.0             0.11053E-03        28.223    
 writeprofile> NEB profile was saved to file "neb.EofS.575"
 nebbfgs> Energy rose from     -3587.015449     to     -3583.535517     by      3.479932812     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.015449         0.000000000        -3583.535517         0.000000000    
 nebbfgs> Energy rose from     -3587.015449     to     -3586.847993     by     0.1674560333     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.015449         0.000000000        -3586.847993         0.000000000    
 nebbfgs> steps:    576    -170.8095537         1.434581919       56.15%  13.0             0.20821E-03        28.223    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3587.000628     to     -3586.025174     by     0.9754539606     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.000628         0.000000000        -3586.025174         0.000000000    
 nebbfgs> Energy rose from     -3587.000628     to     -3586.935624     by     0.6500423739E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3587.000628         0.000000000        -3586.935624         0.000000000    
 nebbfgs> steps:    577    -170.8092601         1.441305604       56.16%  13.0             0.86715E-04        28.223    
 nebbfgs> Energy rose from     -3586.994463     to     -3583.698176     by      3.296286898     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.994463         0.000000000        -3583.698176         0.000000000    
 nebbfgs> Energy rose from     -3586.994463     to     -3586.825506     by     0.1689571437     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.994463         0.000000000        -3586.825506         0.000000000    
 nebbfgs> steps:    578    -170.8085374         1.455626317       56.17%  13.0             0.20684E-03        28.223    
 nebbfgs> Energy rose from     -3586.979286     to     -3583.716137     by      3.263148682     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.979286         0.000000000        -3583.716137         0.000000000    
 nebbfgs> Energy rose from     -3586.979286     to     -3586.806394     by     0.1728916712     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.979286         0.000000000        -3586.806394         0.000000000    
 nebbfgs> steps:    579    -170.8077926         1.468632106       56.18%  13.0             0.20685E-03        28.223    
 nebbfgs> Energy rose from     -3586.963645     to     -3583.690630     by      3.273014975     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.963645         0.000000000        -3583.690630         0.000000000    
 nebbfgs> Energy rose from     -3586.963645     to     -3586.787149     by     0.1764952323     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.963645         0.000000000        -3586.787149         0.000000000    
 nebbfgs> Increasing DNEB force constant to      29.06990526    
 nebbfgs> steps:    580    -170.8070293         1.480407230       56.19%  13.0             0.20683E-03        29.070    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.947616     to     -3583.693700     by      3.253916207     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.947616         0.000000000        -3583.693700         0.000000000    
 nebbfgs> Energy rose from     -3586.947616     to     -3586.767883     by     0.1797328689     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.947616         0.000000000        -3586.767883         0.000000000    
 nebbfgs> steps:    581    -170.8062482         1.534873329       56.20%  13.0             0.20676E-03        29.070    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.931211     to     -3585.557698     by      1.373513660     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.931211         0.000000000        -3585.557698         0.000000000    
 nebbfgs> Energy rose from     -3586.931211     to     -3586.851361     by     0.7985025212E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.931211         0.000000000        -3586.851361         0.000000000    
 nebbfgs> steps:    582    -170.8058959         1.541809395       56.20%  13.0             0.10248E-03        29.070    
 nebbfgs> Energy rose from     -3586.923813     to     -3583.640887     by      3.282925382     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.923813         0.000000000        -3583.640887         0.000000000    
 nebbfgs> Energy rose from     -3586.923813     to     -3586.757751     by     0.1660617483     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.923813         0.000000000        -3586.757751         0.000000000    
 nebbfgs> steps:    583    -170.8051858         1.550456997       56.21%  13.0             0.20367E-03        29.070    
 nebbfgs> Energy rose from     -3586.908903     to     -3584.385142     by      2.523760089     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.908903         0.000000000        -3584.385142         0.000000000    
 nebbfgs> Energy rose from     -3586.908903     to     -3586.747064     by     0.1618382504     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.908903         0.000000000        -3586.747064         0.000000000    
 nebbfgs> steps:    584    -170.8044625         1.550883268       56.22%  13.0             0.20256E-03        29.070    
 nebbfgs> Energy rose from     -3586.893712     to     -3584.395061     by      2.498651468     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.893712         0.000000000        -3584.395061         0.000000000    
 nebbfgs> Energy rose from     -3586.893712     to     -3586.730615     by     0.1630970729     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.893712         0.000000000        -3586.730615         0.000000000    
 nebbfgs> Increasing DNEB force constant to      29.94200242    
 nebbfgs> steps:    585    -170.8037317         1.551296998       56.23%  13.0             0.20353E-03        29.942    
 nebbfgs> Energy rose from     -3586.878365     to     -3584.366780     by      2.511584833     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.878365         0.000000000        -3584.366780         0.000000000    
 nebbfgs> Energy rose from     -3586.878365     to     -3586.711199     by     0.1671657770     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.878365         0.000000000        -3586.711199         0.000000000    
 nebbfgs> steps:    586    -170.8029804         1.597811155       56.24%  12.9             0.20463E-03        29.942    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.862588     to     -3585.581161     by      1.281426644     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.862588         0.000000000        -3585.581161         0.000000000    
 nebbfgs> Energy rose from     -3586.862588     to     -3586.774203     by     0.8838519099E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.862588         0.000000000        -3586.774203         0.000000000    
 nebbfgs> steps:    587    -170.8025794         1.599245711       56.24%  12.9             0.11756E-03        29.942    
 nebbfgs> Energy rose from     -3586.854168     to     -3585.877896     by     0.9762718798     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.854168         0.000000000        -3585.877896         0.000000000    
 nebbfgs> Energy rose from     -3586.854168     to     -3586.775986     by     0.7818214982E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.854168         0.000000000        -3586.775986         0.000000000    
 nebbfgs> steps:    588    -170.8022171         1.595795608       56.25%  12.9             0.10714E-03        29.942    
 nebbfgs> Energy rose from     -3586.846560     to     -3584.331812     by      2.514748186     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.846560         0.000000000        -3584.331812         0.000000000    
 nebbfgs> Energy rose from     -3586.846560     to     -3586.705781     by     0.1407785954     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.846560         0.000000000        -3586.705781         0.000000000    
 nebbfgs> steps:    589    -170.8016034         1.578963112       56.25%  12.9             0.20243E-03        29.942    
 nebbfgs> Energy rose from     -3586.833672     to     -3584.392481     by      2.441190608     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.833672         0.000000000        -3584.392481         0.000000000    
 nebbfgs> Energy rose from     -3586.833672     to     -3586.698160     by     0.1355114550     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.833672         0.000000000        -3586.698160         0.000000000    
 nebbfgs> Increasing DNEB force constant to      30.84026249    
 nebbfgs> steps:    590    -170.8010129         1.559241129       56.25%  12.9             0.20338E-03        30.840    
 nebbfgs> Energy rose from     -3586.821271     to     -3584.188487     by      2.632783761     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.821271         0.000000000        -3584.188487         0.000000000    
 nebbfgs> Energy rose from     -3586.821271     to     -3586.689837     by     0.1314338620     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.821271         0.000000000        -3586.689837         0.000000000    
 nebbfgs> steps:    591    -170.8004522         1.581440059       56.26%  12.9             0.20519E-03        30.840    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.809496     to     -3585.740112     by      1.069383786     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.809496         0.000000000        -3585.740112         0.000000000    
 nebbfgs> Energy rose from     -3586.809496     to     -3586.757741     by     0.5175462715E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.809496         0.000000000        -3586.757741         0.000000000    
 nebbfgs> steps:    592    -170.8002323         1.564061337       56.26%  12.9             0.89957E-04        30.840    
 nebbfgs> Energy rose from     -3586.804878     to     -3582.056435     by      4.748443238     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.804878         0.000000000        -3582.056435         0.000000000    
 nebbfgs> Energy rose from     -3586.804878     to     -3586.668487     by     0.1363912876     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.804878         0.000000000        -3586.668487         0.000000000    
 nebbfgs> steps:    593    -170.7997426         1.516711913       56.26%  12.9             0.21034E-03        30.840    
 nebbfgs> Energy rose from     -3586.794594     to     -3583.665150     by      3.129444660     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.794594         0.000000000        -3583.665150         0.000000000    
 nebbfgs> Energy rose from     -3586.794594     to     -3586.694670     by     0.9992469786E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.794594         0.000000000        -3586.694670         0.000000000    
 nebbfgs> steps:    594    -170.7993681         1.478411261       56.25%  12.9             0.16330E-03        30.840    
 nebbfgs> Energy rose from     -3586.786730     to     -3585.646566     by      1.140164153     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.786730         0.000000000        -3585.646566         0.000000000    
 nebbfgs> Energy rose from     -3586.786730     to     -3586.735014     by     0.5171633436E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.786730         0.000000000        -3586.735014         0.000000000    
 nebbfgs> Increasing DNEB force constant to      31.76547037    
 nebbfgs> steps:    595    -170.7991519         1.458566984       56.25%  12.9             0.94300E-04        31.765    
 nebbfgs> Energy rose from     -3586.782189     to     -3585.535522     by      1.246667334     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.782189         0.000000000        -3585.535522         0.000000000    
 nebbfgs> Energy rose from     -3586.782189     to     -3586.716873     by     0.6531604198E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.782189         0.000000000        -3586.716873         0.000000000    
 nebbfgs> steps:    596    -170.7988697         1.482916399       56.25%  12.9             0.11380E-03        31.765    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.776264     to     -3586.053444     by     0.7228199939     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.776264         0.000000000        -3586.053444         0.000000000    
 nebbfgs> Energy rose from     -3586.776264     to     -3586.737806     by     0.3845858358E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.776264         0.000000000        -3586.737806         0.000000000    
 nebbfgs> steps:    597    -170.7987029         1.469182818       56.25%  12.9             0.70318E-04        31.765    
 nebbfgs> Energy rose from     -3586.772761     to     -3585.847386     by     0.9253752057     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.772761         0.000000000        -3585.847386         0.000000000    
 nebbfgs> Energy rose from     -3586.772761     to     -3586.723290     by     0.4947142572E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.772761         0.000000000        -3586.723290         0.000000000    
 nebbfgs> steps:    598    -170.7984882         1.455003423       56.25%  12.9             0.89613E-04        31.765    
 nebbfgs> Energy rose from     -3586.768252     to     -3585.624676     by      1.143575415     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.768252         0.000000000        -3585.624676         0.000000000    
 nebbfgs> Energy rose from     -3586.768252     to     -3586.706487     by     0.6176428009E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.768252         0.000000000        -3586.706487         0.000000000    
 nebbfgs> steps:    599    -170.7982196         1.440708514       56.25%  12.9             0.11102E-03        31.765    
 nebbfgs> Energy rose from     -3586.762612     to     -3585.300838     by      1.461774655     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.762612         0.000000000        -3585.300838         0.000000000    
 nebbfgs> Energy rose from     -3586.762612     to     -3586.682453     by     0.8015951313E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.762612         0.000000000        -3586.682453         0.000000000    
 nebbfgs> Increasing DNEB force constant to      32.71843448    
 nebbfgs> steps:    600    -170.7978702         1.426625885       56.26%  12.9             0.14227E-03        32.718    
 rwg> NEB coordinates were saved to xyz file "neb.600.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.600"
 nebbfgs> Energy rose from     -3586.755274     to     -3584.879693     by      1.875581745     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.755274         0.000000000        -3584.879693         0.000000000    
 nebbfgs> Energy rose from     -3586.755274     to     -3586.647954     by     0.1073204954     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.755274         0.000000000        -3586.647954         0.000000000    
 nebbfgs> steps:    601    -170.7973986         1.455270847       56.26%  12.9             0.18465E-03        32.718    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.745370     to     -3585.623229     by      1.122141207     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.745370         0.000000000        -3585.623229         0.000000000    
 nebbfgs> Energy rose from     -3586.745370     to     -3586.679685     by     0.6568569540E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.745370         0.000000000        -3586.679685         0.000000000    
 nebbfgs> steps:    602    -170.7971084         1.445668934       56.26%  12.9             0.11927E-03        32.718    
 nebbfgs> Energy rose from     -3586.739277     to     -3585.356490     by      1.382786671     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.739277         0.000000000        -3585.356490         0.000000000    
 nebbfgs> Energy rose from     -3586.739277     to     -3586.655825     by     0.8345189572E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.739277         0.000000000        -3586.655825         0.000000000    
 nebbfgs> steps:    603    -170.7967378         1.437923242       56.26%  12.9             0.14992E-03        32.718    
 nebbfgs> Energy rose from     -3586.731493     to     -3584.927395     by      1.804098308     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.731493         0.000000000        -3584.927395         0.000000000    
 nebbfgs> Energy rose from     -3586.731493     to     -3586.620500     by     0.1109937764     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.731493         0.000000000        -3586.620500         0.000000000    
 nebbfgs> steps:    604    -170.7962430         1.431137619       56.26%  12.9             0.19534E-03        32.718    
 nebbfgs> Energy rose from     -3586.721103     to     -3584.912813     by      1.808290945     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.721103         0.000000000        -3584.912813         0.000000000    
 nebbfgs> Energy rose from     -3586.721103     to     -3586.603309     by     0.1177940856     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.721103         0.000000000        -3586.603309         0.000000000    
 nebbfgs> Increasing DNEB force constant to      33.69998751    
 nebbfgs> steps:    605    -170.7957131         1.424450175       56.26%  12.9             0.20390E-03        33.700    
 nebbfgs> Energy rose from     -3586.709974     to     -3584.977919     by      1.732055272     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.709974         0.000000000        -3584.977919         0.000000000    
 nebbfgs> Energy rose from     -3586.709974     to     -3586.590038     by     0.1199361902     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.709974         0.000000000        -3586.590038         0.000000000    
 nebbfgs> steps:    606    -170.7951681         1.462559710       56.26%  12.9             0.20380E-03        33.700    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.698530     to     -3585.446789     by      1.251740857     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.698530         0.000000000        -3585.446789         0.000000000    
 nebbfgs> Energy rose from     -3586.698530     to     -3586.621573     by     0.7695678860E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.698530         0.000000000        -3586.621573         0.000000000    
 nebbfgs> steps:    607    -170.7948247         1.467277639       56.26%  12.9             0.13483E-03        33.700    
 nebbfgs> Energy rose from     -3586.691318     to     -3585.774872     by     0.9164464970     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.691318         0.000000000        -3585.774872         0.000000000    
 nebbfgs> Energy rose from     -3586.691318     to     -3586.627341     by     0.6397735597E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.691318         0.000000000        -3586.627341         0.000000000    
 nebbfgs> steps:    608    -170.7945334         1.472113179       56.27%  12.9             0.11693E-03        33.700    
 nebbfgs> Energy rose from     -3586.685202     to     -3584.789289     by      1.895912797     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.685202         0.000000000        -3584.789289         0.000000000    
 nebbfgs> Energy rose from     -3586.685202     to     -3586.570036     by     0.1151658811     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.685202         0.000000000        -3586.570036         0.000000000    
 nebbfgs> steps:    609    -170.7940202         1.480946218       56.27%  12.9             0.20442E-03        33.700    
 nebbfgs> Energy rose from     -3586.674425     to     -3584.787234     by      1.887191076     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.674425         0.000000000        -3584.787234         0.000000000    
 nebbfgs> Energy rose from     -3586.674425     to     -3586.557443     by     0.1169816796     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.674425         0.000000000        -3586.557443         0.000000000    
 nebbfgs> Increasing DNEB force constant to      34.71098714    
 nebbfgs> steps:    610    -170.7934971         1.490447904       56.27%  12.9             0.20445E-03        34.711    
 nebbfgs> Energy rose from     -3586.663438     to     -3584.765633     by      1.897805201     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.663438         0.000000000        -3584.765633         0.000000000    
 nebbfgs> Energy rose from     -3586.663438     to     -3586.544184     by     0.1192541295     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.663438         0.000000000        -3586.544184         0.000000000    
 nebbfgs> steps:    611    -170.7929624         1.543903112       56.28%  12.9             0.20448E-03        34.711    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.652211     to     -3586.050285     by     0.6019258280     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.652211         0.000000000        -3586.050285         0.000000000    
 nebbfgs> Energy rose from     -3586.652211     to     -3586.604521     by     0.4768958361E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.652211         0.000000000        -3586.604521         0.000000000    
 nebbfgs> steps:    612    -170.7927414         1.545574924       56.28%  12.9             0.90244E-04        34.711    
 nebbfgs> Energy rose from     -3586.647569     to     -3585.102082     by      1.545487587     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.647569         0.000000000        -3585.102082         0.000000000    
 nebbfgs> Energy rose from     -3586.647569     to     -3586.535847     by     0.1117222346     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.647569         0.000000000        -3586.535847         0.000000000    
 nebbfgs> steps:    613    -170.7922296         1.546994919       56.28%  12.9             0.20197E-03        34.711    
 nebbfgs> Energy rose from     -3586.636822     to     -3585.160433     by      1.476388905     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.636822         0.000000000        -3585.160433         0.000000000    
 nebbfgs> Energy rose from     -3586.636822     to     -3586.523565     by     0.1132571109     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.636822         0.000000000        -3586.523565         0.000000000    
 nebbfgs> steps:    614    -170.7917066         1.545612345       56.29%  12.9             0.20042E-03        34.711    
 nebbfgs> Energy rose from     -3586.625838     to     -3585.109135     by      1.516702909     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.625838         0.000000000        -3585.109135         0.000000000    
 nebbfgs> Energy rose from     -3586.625838     to     -3586.510591     by     0.1152476282     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.625838         0.000000000        -3586.510591         0.000000000    
 nebbfgs> Increasing DNEB force constant to      35.75231675    
 nebbfgs> steps:    615    -170.7911753         1.543124916       56.29%  12.9             0.19999E-03        35.752    
 nebbfgs> Energy rose from     -3586.614682     to     -3585.171581     by      1.443100218     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.614682         0.000000000        -3585.171581         0.000000000    
 nebbfgs> Energy rose from     -3586.614682     to     -3586.499145     by     0.1155365464     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.614682         0.000000000        -3586.499145         0.000000000    
 nebbfgs> steps:    616    -170.7906390         1.583332441       56.29%  12.9             0.19966E-03        35.752    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.603420     to     -3585.770181     by     0.8332383238     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.603420         0.000000000        -3585.770181         0.000000000    
 nebbfgs> Energy rose from     -3586.603420     to     -3586.540503     by     0.6291670313E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.603420         0.000000000        -3586.540503         0.000000000    
 nebbfgs> steps:    617    -170.7903496         1.578201070       56.29%  12.9             0.11292E-03        35.752    
 nebbfgs> Energy rose from     -3586.597341     to     -3586.069580     by     0.5277604286     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.597341         0.000000000        -3586.069580         0.000000000    
 nebbfgs> Energy rose from     -3586.597341     to     -3586.551998     by     0.4534235481E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.597341         0.000000000        -3586.551998         0.000000000    
 nebbfgs> steps:    618    -170.7901374         1.573941315       56.29%  12.9             0.86600E-04        35.752    
 nebbfgs> Energy rose from     -3586.592885     to     -3585.950137     by     0.6427476058     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.592885         0.000000000        -3585.950137         0.000000000    
 nebbfgs> Energy rose from     -3586.592885     to     -3586.534920     by     0.5796462429E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.592885         0.000000000        -3586.534920         0.000000000    
 nebbfgs> steps:    619    -170.7898646         1.573967541       56.29%  12.9             0.11281E-03        35.752    
 nebbfgs> Energy rose from     -3586.587156     to     -3585.329456     by      1.257699438     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.587156         0.000000000        -3585.329456         0.000000000    
 nebbfgs> Energy rose from     -3586.587156     to     -3586.482898     by     0.1042581101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.587156         0.000000000        -3586.482898         0.000000000    
 nebbfgs> Increasing DNEB force constant to      36.82488625    
 nebbfgs> steps:    620    -170.7893777         1.574320092       56.30%  12.9             0.20056E-03        36.825    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.576932     to     -3585.317543     by      1.259389252     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.576932         0.000000000        -3585.317543         0.000000000    
 nebbfgs> Energy rose from     -3586.576932     to     -3586.472473     by     0.1044599418     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.576932         0.000000000        -3586.472473         0.000000000    
 nebbfgs> steps:    621    -170.7888898         1.621732380       56.30%  12.9             0.20058E-03        36.825    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.566685     to     -3586.120392     by     0.4462931694     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.566685         0.000000000        -3586.120392         0.000000000    
 nebbfgs> Energy rose from     -3586.566685     to     -3586.529295     by     0.3739013953E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.566685         0.000000000        -3586.529295         0.000000000    
 nebbfgs> steps:    622    -170.7887152         1.619517600       56.31%  12.9             0.78584E-04        36.825    
 nebbfgs> Energy rose from     -3586.563019     to     -3585.288608     by      1.274411012     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.563019         0.000000000        -3585.288608         0.000000000    
 nebbfgs> Energy rose from     -3586.563019     to     -3586.468480     by     0.9453908357E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.563019         0.000000000        -3586.468480         0.000000000    
 nebbfgs> steps:    623    -170.7882789         1.615878081       56.31%  12.9             0.19886E-03        36.825    
 nebbfgs> Energy rose from     -3586.553856     to     -3585.328118     by      1.225738187     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.553856         0.000000000        -3585.328118         0.000000000    
 nebbfgs> Energy rose from     -3586.553856     to     -3586.461436     by     0.9242040777E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.553856         0.000000000        -3586.461436         0.000000000    
 nebbfgs> steps:    624    -170.7878515         1.613333698       56.32%  12.9             0.19720E-03        36.825    
 nebbfgs> Energy rose from     -3586.544882     to     -3585.404158     by      1.140723722     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.544882         0.000000000        -3585.404158         0.000000000    
 nebbfgs> Energy rose from     -3586.544882     to     -3586.452624     by     0.9225769461E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.544882         0.000000000        -3586.452624         0.000000000    
 nebbfgs> Increasing DNEB force constant to      37.92963284    
 nebbfgs> steps:    625    -170.7874210         1.611681104       56.32%  12.9             0.19693E-03        37.930    
 writeprofile> NEB profile was saved to file "neb.EofS.625"
 nebbfgs> Energy rose from     -3586.535840     to     -3585.429261     by      1.106578943     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.535840         0.000000000        -3585.429261         0.000000000    
 nebbfgs> Energy rose from     -3586.535840     to     -3586.440624     by     0.9521575258E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.535840         0.000000000        -3586.440624         0.000000000    
 nebbfgs> steps:    626    -170.7869736         1.656022981       56.33%  12.9             0.19634E-03        37.930    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.526446     to     -3585.395413     by      1.131033404     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.526446         0.000000000        -3585.395413         0.000000000    
 nebbfgs> Energy rose from     -3586.526446     to     -3586.472426     by     0.5402072186E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.526446         0.000000000        -3586.472426         0.000000000    
 nebbfgs> steps:    627    -170.7867440         1.655769176       56.33%  12.9             0.11301E-03        37.930    
 nebbfgs> Energy rose from     -3586.521624     to     -3586.416153     by     0.1054711608     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.521624         0.000000000        -3586.416153         0.000000000    
 nebbfgs> steps:    628    -170.7866687         1.690508249       56.34%  12.9             0.17324E-03        37.930    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.520042     to     -3572.222966     by      14.29707582     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.520042         0.000000000        -3572.222966         0.000000000    
 nebbfgs> Energy rose from     -3586.520042     to     -3586.354349     by     0.1656926461     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.520042         0.000000000        -3586.354349         0.000000000    
 nebbfgs> steps:    629    -170.7864228         1.717366962       56.36%  12.9             0.21031E-03        37.930    
 nebbfgs> Energy rose from     -3586.514880     to     -3584.597111     by      1.917768935     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.514880         0.000000000        -3584.597111         0.000000000    
 nebbfgs> Energy rose from     -3586.514880     to     -3586.456411     by     0.5846896060E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.514880         0.000000000        -3586.456411         0.000000000    
 nebbfgs> Increasing DNEB force constant to      39.06752182    
 nebbfgs> steps:    630    -170.7862067         1.726322934       56.36%  12.9             0.10684E-03        39.068    
 nebbfgs> Energy rose from     -3586.510341     to     -3579.984365     by      6.525976066     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.510341         0.000000000        -3579.984365         0.000000000    
 nebbfgs> Energy rose from     -3586.510341     to     -3586.370835     by     0.1395054847     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.510341         0.000000000        -3586.370835         0.000000000    
 nebbfgs> steps:    631    -170.7857711         1.762235268       56.36%  12.9             0.20803E-03        39.068    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.501194     to     -3585.207131     by      1.294063195     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.501194         0.000000000        -3585.207131         0.000000000    
 nebbfgs> Energy rose from     -3586.501194     to     -3586.432539     by     0.6865422866E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.501194         0.000000000        -3586.432539         0.000000000    
 nebbfgs> steps:    632    -170.7854746         1.752947131       56.36%  12.9             0.11640E-03        39.068    
 nebbfgs> Energy rose from     -3586.494968     to     -3582.170842     by      4.324125162     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.494968         0.000000000        -3582.170842         0.000000000    
 nebbfgs> Energy rose from     -3586.494968     to     -3586.358352     by     0.1366157482     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.494968         0.000000000        -3586.358352         0.000000000    
 nebbfgs> steps:    633    -170.7849671         1.748672779       56.37%  12.9             0.20417E-03        39.068    
 nebbfgs> Energy rose from     -3586.484310     to     -3581.610730     by      4.873579285     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.484310         0.000000000        -3581.610730         0.000000000    
 nebbfgs> Energy rose from     -3586.484310     to     -3586.334993     by     0.1493167758     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.484310         0.000000000        -3586.334993         0.000000000    
 nebbfgs> steps:    634    -170.7844190         1.746520140       56.38%  12.8             0.20531E-03        39.068    
 nebbfgs> Energy rose from     -3586.472800     to     -3581.919677     by      4.553122449     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.472800         0.000000000        -3581.919677         0.000000000    
 nebbfgs> Energy rose from     -3586.472800     to     -3586.313554     by     0.1592456583     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.472800         0.000000000        -3586.313554         0.000000000    
 nebbfgs> Increasing DNEB force constant to      40.23954748    
 nebbfgs> steps:    635    -170.7838075         1.744928819       56.38%  12.8             0.20295E-03        40.240    
 nebbfgs> Energy rose from     -3586.459958     to     -3583.432781     by      3.027177349     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.459958         0.000000000        -3583.432781         0.000000000    
 nebbfgs> Energy rose from     -3586.459958     to     -3586.312621     by     0.1473365015     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.459958         0.000000000        -3586.312621         0.000000000    
 nebbfgs> steps:    636    -170.7831846         1.792081737       56.38%  12.8             0.19896E-03        40.240    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.446876     to     -3583.690488     by      2.756387914     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.446876         0.000000000        -3583.690488         0.000000000    
 nebbfgs> Energy rose from     -3586.446876     to     -3586.337314     by     0.1095618368     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.446876         0.000000000        -3586.337314         0.000000000    
 nebbfgs> steps:    637    -170.7827449         1.791638492       56.39%  12.8             0.13962E-03        40.240    
 nebbfgs> Energy rose from     -3586.437643     to     -3585.942142     by     0.4955006965     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.437643         0.000000000        -3585.942142         0.000000000    
 nebbfgs> Energy rose from     -3586.437643     to     -3586.409762     by     0.2788132484E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.437643         0.000000000        -3586.409762         0.000000000    
 nebbfgs> steps:    638    -170.7826226         1.794084706       56.39%  12.8             0.37493E-04        40.240    
 nebbfgs> Energy rose from     -3586.435075     to     -3585.945138     by     0.4899368379     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.435075         0.000000000        -3585.945138         0.000000000    
 nebbfgs> Energy rose from     -3586.435075     to     -3586.409812     by     0.2526292827E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.435075         0.000000000        -3586.409812         0.000000000    
 nebbfgs> steps:    639    -170.7825138         1.797599779       56.39%  12.8             0.33207E-04        40.240    
 nebbfgs> Energy rose from     -3586.432789     to     -3585.987714     by     0.4450755099     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.432789         0.000000000        -3585.987714         0.000000000    
 nebbfgs> Energy rose from     -3586.432789     to     -3586.410877     by     0.2191200760E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.432789         0.000000000        -3586.410877         0.000000000    
 nebbfgs> Increasing DNEB force constant to      41.44673390    
 nebbfgs> steps:    640    -170.7824203         1.800927142       56.39%  12.8             0.29214E-04        41.447    
 nebbfgs> Energy rose from     -3586.430827     to     -3585.945813     by     0.4850141449     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.430827         0.000000000        -3585.945813         0.000000000    
 nebbfgs> Energy rose from     -3586.430827     to     -3586.397535     by     0.3329229544E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.430827         0.000000000        -3586.397535         0.000000000    
 nebbfgs> steps:    641    -170.7822692         1.855104806       56.39%  12.8             0.41605E-04        41.447    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.427653     to     -3586.310199     by     0.1174541704     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.427653         0.000000000        -3586.310199         0.000000000    
 nebbfgs> steps:    642    -170.7817770         1.854462197       56.39%  12.8             0.14858E-03        41.447    
 nebbfgs> Energy rose from     -3586.417318     to     -3583.057623     by      3.359694406     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.417318         0.000000000        -3583.057623         0.000000000    
 nebbfgs> Energy rose from     -3586.417318     to     -3586.259260     by     0.1580573294     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.417318         0.000000000        -3586.259260         0.000000000    
 nebbfgs> steps:    643    -170.7811135         1.850557704       56.40%  12.8             0.19763E-03        41.447    
 nebbfgs> Energy rose from     -3586.403384     to     -3584.494129     by      1.909254654     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.403384         0.000000000        -3584.494129         0.000000000    
 nebbfgs> Energy rose from     -3586.403384     to     -3586.284110     by     0.1192735189     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.403384         0.000000000        -3586.284110         0.000000000    
 nebbfgs> steps:    644    -170.7805787         1.844179050       56.40%  12.8             0.20117E-03        41.447    
 nebbfgs> Energy rose from     -3586.392153     to     -3584.465649     by      1.926503522     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.392153         0.000000000        -3584.465649         0.000000000    
 nebbfgs> Energy rose from     -3586.392153     to     -3586.271456     by     0.1206969183     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.392153         0.000000000        -3586.271456         0.000000000    
 nebbfgs> Increasing DNEB force constant to      42.69013592    
 nebbfgs> steps:    645    -170.7800370         1.838194277       56.40%  12.8             0.20115E-03        42.690    
 nebbfgs> Energy rose from     -3586.380778     to     -3584.438596     by      1.942181867     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.380778         0.000000000        -3584.438596         0.000000000    
 nebbfgs> Energy rose from     -3586.380778     to     -3586.258436     by     0.1223423658     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.380778         0.000000000        -3586.258436         0.000000000    
 nebbfgs> steps:    646    -170.7794873         1.887264247       56.40%  12.8             0.20118E-03        42.690    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.369234     to     -3584.742141     by      1.627092471     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.369234         0.000000000        -3584.742141         0.000000000    
 nebbfgs> Energy rose from     -3586.369234     to     -3586.345447     by     0.2378630837E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.369234         0.000000000        -3586.345447         0.000000000    
 nebbfgs> steps:    647    -170.7794393         1.887327792       56.39%  12.8             0.85027E-04        42.690    
 nebbfgs> Energy rose from     -3586.368226     to     -3585.802602     by     0.5656243559     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.368226         0.000000000        -3585.802602         0.000000000    
 nebbfgs> steps:    648    -170.7790666         1.941166548       56.37%  12.8             0.47863E-03        42.690    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.360399     to     -3585.790219     by     0.5701805176     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.360399         0.000000000        -3585.790219         0.000000000    
 nebbfgs> Energy rose from     -3586.360399     to     -3586.339088     by     0.2131165279E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.360399         0.000000000        -3586.339088         0.000000000    
 nebbfgs> steps:    649    -170.7789825         1.936778324       56.38%  12.8             0.33596E-04        42.690    
 nebbfgs> Energy rose from     -3586.358632     to     -3585.709498     by     0.6491342564     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.358632         0.000000000        -3585.709498         0.000000000    
 nebbfgs> Energy rose from     -3586.358632     to     -3586.331613     by     0.2701905737E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.358632         0.000000000        -3586.331613         0.000000000    
 nebbfgs> Increasing DNEB force constant to      43.97084000    
 nebbfgs> steps:    650    -170.7788722         1.930687623       56.38%  12.8             0.38483E-04        43.971    
 writeprofile> NEB profile was saved to file "neb.EofS.650"
 nebbfgs> Energy rose from     -3586.356316     to     -3583.529929     by      2.826387487     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.356316         0.000000000        -3583.529929         0.000000000    
 nebbfgs> Energy rose from     -3586.356316     to     -3586.252942     by     0.1033738142     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.356316         0.000000000        -3586.252942         0.000000000    
 nebbfgs> steps:    651    -170.7784689         1.970138074       56.38%  12.8             0.12533E-03        43.971    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.347847     to     -3585.992187     by     0.3556600161     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.347847         0.000000000        -3585.992187         0.000000000    
 nebbfgs> Energy rose from     -3586.347847     to     -3586.321794     by     0.2605292230E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.347847         0.000000000        -3586.321794         0.000000000    
 nebbfgs> steps:    652    -170.7783494         1.966328533       56.38%  12.8             0.39013E-04        43.971    
 nebbfgs> Energy rose from     -3586.345337     to     -3583.912034     by      2.433303316     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.345337         0.000000000        -3583.912034         0.000000000    
 nebbfgs> Energy rose from     -3586.345337     to     -3586.210230     by     0.1351077879     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.345337         0.000000000        -3586.210230         0.000000000    
 nebbfgs> steps:    653    -170.7777551         1.959478873       56.37%  12.8             0.20899E-03        43.971    
 nebbfgs> Energy rose from     -3586.332858     to     -3585.034861     by      1.297996202     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.332858         0.000000000        -3585.034861         0.000000000    
 nebbfgs> Energy rose from     -3586.332858     to     -3586.234209     by     0.9864851027E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.332858         0.000000000        -3586.234209         0.000000000    
 nebbfgs> steps:    654    -170.7772999         1.960590703       56.37%  12.8             0.16349E-03        43.971    
 nebbfgs> Energy rose from     -3586.323297     to     -3584.872608     by      1.450689402     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.323297         0.000000000        -3584.872608         0.000000000    
 nebbfgs> Energy rose from     -3586.323297     to     -3586.201050     by     0.1222470672     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.323297         0.000000000        -3586.201050         0.000000000    
 nebbfgs> Increasing DNEB force constant to      45.28996520    
 nebbfgs> steps:    655    -170.7767274         1.961570082       56.36%  12.8             0.19716E-03        45.290    
 nebbfgs> Energy rose from     -3586.311276     to     -3584.788108     by      1.523167505     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.311276         0.000000000        -3584.788108         0.000000000    
 nebbfgs> Energy rose from     -3586.311276     to     -3586.185373     by     0.1259024877     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.311276         0.000000000        -3586.185373         0.000000000    
 nebbfgs> steps:    656    -170.7761394         2.022029335       56.36%  12.8             0.19809E-03        45.290    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.298928     to     -3585.562228     by     0.7366997866     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.298928         0.000000000        -3585.562228         0.000000000    
 nebbfgs> Energy rose from     -3586.298928     to     -3586.239460     by     0.5946756733E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.298928         0.000000000        -3586.239460         0.000000000    
 nebbfgs> steps:    657    -170.7758630         2.033669098       56.36%  12.8             0.10344E-03        45.290    
 nebbfgs> Energy rose from     -3586.293124     to     -3585.605946     by     0.6871778996     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.293124         0.000000000        -3585.605946         0.000000000    
 nebbfgs> Energy rose from     -3586.293124     to     -3586.228355     by     0.6476872972E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.293124         0.000000000        -3586.228355         0.000000000    
 nebbfgs> steps:    658    -170.7755566         2.041582444       56.35%  12.8             0.11790E-03        45.290    
 nebbfgs> Energy rose from     -3586.286688     to     -3585.079158     by      1.207529704     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.286688         0.000000000        -3585.079158         0.000000000    
 nebbfgs> Energy rose from     -3586.286688     to     -3586.173191     by     0.1134974712     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.286688         0.000000000        -3586.173191         0.000000000    
 nebbfgs> steps:    659    -170.7750179         2.040661779       56.35%  12.8             0.20079E-03        45.290    
 nebbfgs> Energy rose from     -3586.275375     to     -3585.047693     by      1.227682351     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.275375         0.000000000        -3585.047693         0.000000000    
 nebbfgs> Energy rose from     -3586.275375     to     -3586.161877     by     0.1134983615     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.275375         0.000000000        -3586.161877         0.000000000    
 nebbfgs> Increasing DNEB force constant to      46.64866415    
 nebbfgs> steps:    660    -170.7744797         2.046510606       56.34%  12.8             0.20021E-03        46.649    
 nebbfgs> Energy rose from     -3586.264074     to     -3585.039794     by      1.224280294     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.264074         0.000000000        -3585.039794         0.000000000    
 nebbfgs> Energy rose from     -3586.264074     to     -3586.148793     by     0.1152807118     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.264074         0.000000000        -3586.148793         0.000000000    
 nebbfgs> steps:    661    -170.7739323         2.104840185       56.34%  12.8             0.19859E-03        46.649    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.252579     to     -3585.582218     by     0.6703608629     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.252579         0.000000000        -3585.582218         0.000000000    
 nebbfgs> Energy rose from     -3586.252579     to     -3586.197442     by     0.5513685997E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.252579         0.000000000        -3586.197442         0.000000000    
 nebbfgs> steps:    662    -170.7736755         2.106785882       56.33%  12.8             0.10553E-03        46.649    
 nebbfgs> Energy rose from     -3586.247185     to     -3585.500569     by     0.7466160101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.247185         0.000000000        -3585.500569         0.000000000    
 nebbfgs> Energy rose from     -3586.247185     to     -3586.179060     by     0.6812494461E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.247185         0.000000000        -3586.179060         0.000000000    
 nebbfgs> steps:    663    -170.7733539         2.110259201       56.33%  12.8             0.13650E-03        46.649    
 nebbfgs> Energy rose from     -3586.240431     to     -3585.061220     by      1.179211171     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.240431         0.000000000        -3585.061220         0.000000000    
 nebbfgs> Energy rose from     -3586.240431     to     -3586.134381     by     0.1060505504     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.240431         0.000000000        -3586.134381         0.000000000    
 nebbfgs> steps:    664    -170.7728512         2.110146995       56.32%  12.8             0.20666E-03        46.649    
 nebbfgs> Energy rose from     -3586.229875     to     -3584.850252     by      1.379622387     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.229875         0.000000000        -3584.850252         0.000000000    
 nebbfgs> Energy rose from     -3586.229875     to     -3586.116163     by     0.1137120263     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.229875         0.000000000        -3586.116163         0.000000000    
 nebbfgs> Increasing DNEB force constant to      48.04812408    
 nebbfgs> steps:    665    -170.7723179         2.114818243       56.31%  12.8             0.20598E-03        48.048    
 nebbfgs> Energy rose from     -3586.218676     to     -3584.974611     by      1.244064543     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.218676         0.000000000        -3584.974611         0.000000000    
 nebbfgs> Energy rose from     -3586.218676     to     -3586.106990     by     0.1116854890     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.218676         0.000000000        -3586.106990         0.000000000    
 nebbfgs> steps:    666    -170.7717886         2.178486287       56.30%  12.8             0.20583E-03        48.048    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.207561     to     -3585.775081     by     0.4324806105     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.207561         0.000000000        -3585.775081         0.000000000    
 nebbfgs> Energy rose from     -3586.207561     to     -3586.169341     by     0.3821978422E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.207561         0.000000000        -3586.169341         0.000000000    
 nebbfgs> steps:    667    -170.7716089         2.178921184       56.30%  12.8             0.88954E-04        48.048    
 nebbfgs> Energy rose from     -3586.203788     to     -3585.048667     by      1.155120423     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.203788         0.000000000        -3585.048667         0.000000000    
 nebbfgs> Energy rose from     -3586.203788     to     -3586.115719     by     0.8806820773E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.203788         0.000000000        -3586.115719         0.000000000    
 nebbfgs> steps:    668    -170.7711972         2.178655294       56.29%  12.8             0.20826E-03        48.048    
 nebbfgs> Energy rose from     -3586.195141     to     -3585.024767     by      1.170373986     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.195141         0.000000000        -3585.024767         0.000000000    
 nebbfgs> Energy rose from     -3586.195141     to     -3586.105059     by     0.9008215792E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.195141         0.000000000        -3586.105059         0.000000000    
 nebbfgs> steps:    669    -170.7707758         2.181922806       56.29%  12.8             0.20770E-03        48.048    
 nebbfgs> Energy rose from     -3586.186293     to     -3585.073430     by      1.112862604     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.186293         0.000000000        -3585.073430         0.000000000    
 nebbfgs> Energy rose from     -3586.186293     to     -3586.096636     by     0.8965717986E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.186293         0.000000000        -3586.096636         0.000000000    
 nebbfgs> Increasing DNEB force constant to      49.48956780    
 nebbfgs> steps:    670    -170.7703537         2.181251043       56.28%  12.8             0.20753E-03        49.490    
 nebbfgs> Energy rose from     -3586.177428     to     -3584.853318     by      1.324110008     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.177428         0.000000000        -3584.853318         0.000000000    
 nebbfgs> Energy rose from     -3586.177428     to     -3586.078125     by     0.9930284987E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.177428         0.000000000        -3586.078125         0.000000000    
 nebbfgs> steps:    671    -170.7698917         2.236930925       56.27%  12.8             0.20550E-03        49.490    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.167726     to     -3585.575453     by     0.5922731252     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.167726         0.000000000        -3585.575453         0.000000000    
 nebbfgs> Energy rose from     -3586.167726     to     -3586.122707     by     0.4501926713E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.167726         0.000000000        -3586.122707         0.000000000    
 nebbfgs> steps:    672    -170.7696834         2.237625185       56.27%  12.8             0.11970E-03        49.490    
 nebbfgs> Energy rose from     -3586.163352     to     -3584.732312     by      1.431040262     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.163352         0.000000000        -3584.732312         0.000000000    
 nebbfgs> Energy rose from     -3586.163352     to     -3586.087818     by     0.7553443552E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.163352         0.000000000        -3586.087818         0.000000000    
 nebbfgs> steps:    673    -170.7693481         2.241153199       56.26%  12.8             0.21269E-03        49.490    
 nebbfgs> Energy rose from     -3586.156310     to     -3584.750589     by      1.405721251     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.156310         0.000000000        -3584.750589         0.000000000    
 nebbfgs> Energy rose from     -3586.156310     to     -3586.072992     by     0.8331737810E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.156310         0.000000000        -3586.072992         0.000000000    
 nebbfgs> steps:    674    -170.7689712         2.239342205       56.25%  12.8             0.21085E-03        49.490    
 nebbfgs> Energy rose from     -3586.148396     to     -3584.756199     by      1.392197430     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.148396         0.000000000        -3584.756199         0.000000000    
 nebbfgs> Energy rose from     -3586.148396     to     -3586.065818     by     0.8257792444E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.148396         0.000000000        -3586.065818         0.000000000    
 nebbfgs> Increasing DNEB force constant to      50.97425484    
 nebbfgs> steps:    675    -170.7685973         2.240727652       56.24%  12.8             0.21146E-03        50.974    
 writeprofile> NEB profile was saved to file "neb.EofS.675"
 nebbfgs> Energy rose from     -3586.140544     to     -3584.739010     by      1.401534275     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.140544         0.000000000        -3584.739010         0.000000000    
 nebbfgs> Energy rose from     -3586.140544     to     -3586.049845     by     0.9069935451E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.140544         0.000000000        -3586.049845         0.000000000    
 nebbfgs> steps:    676    -170.7681820         2.306627253       56.24%  12.8             0.21012E-03        50.974    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.131822     to     -3585.313750     by     0.8180724186     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.131822         0.000000000        -3585.313750         0.000000000    
 nebbfgs> Energy rose from     -3586.131822     to     -3586.085275     by     0.4654749123E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.131822         0.000000000        -3586.085275         0.000000000    
 nebbfgs> steps:    677    -170.7679762         2.311298567       56.23%  12.8             0.12406E-03        50.974    
 nebbfgs> Energy rose from     -3586.127501     to     -3584.367111     by      1.760389609     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.127501         0.000000000        -3584.367111         0.000000000    
 nebbfgs> Energy rose from     -3586.127501     to     -3586.054234     by     0.7326715139E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.127501         0.000000000        -3586.054234         0.000000000    
 nebbfgs> steps:    678    -170.7676670         2.324738610       56.22%  12.8             0.21428E-03        50.974    
 nebbfgs> Energy rose from     -3586.121008     to     -3584.356337     by      1.764670507     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.121008         0.000000000        -3584.356337         0.000000000    
 nebbfgs> Energy rose from     -3586.121008     to     -3586.048609     by     0.7239889725E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.121008         0.000000000        -3586.048609         0.000000000    
 nebbfgs> steps:    679    -170.7673621         2.339819743       56.22%  12.8             0.21506E-03        50.974    
 nebbfgs> Energy rose from     -3586.114603     to     -3584.309091     by      1.805512549     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.114603         0.000000000        -3584.309091         0.000000000    
 nebbfgs> Energy rose from     -3586.114603     to     -3586.041033     by     0.7356955851E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.114603         0.000000000        -3586.041033         0.000000000    
 nebbfgs> Increasing DNEB force constant to      52.50348248    
 nebbfgs> steps:    680    -170.7670526         2.355499075       56.21%  12.8             0.21553E-03        52.503    
 nebbfgs> Energy rose from     -3586.108104     to     -3584.278444     by      1.829659464     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.108104         0.000000000        -3584.278444         0.000000000    
 nebbfgs> Energy rose from     -3586.108104     to     -3586.032489     by     0.7561508249E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.108104         0.000000000        -3586.032489         0.000000000    
 nebbfgs> steps:    681    -170.7667333         2.441519100       56.20%  12.8             0.21561E-03        52.503    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.101399     to     -3585.665031     by     0.4363671800     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.101399         0.000000000        -3585.665031         0.000000000    
 nebbfgs> Energy rose from     -3586.101399     to     -3586.076038     by     0.2536096032E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.101399         0.000000000        -3586.076038         0.000000000    
 nebbfgs> steps:    682    -170.7666206         2.447045841       56.20%  12.8             0.91097E-04        52.503    
 nebbfgs> Energy rose from     -3586.099033     to     -3584.342600     by      1.756433023     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.099033         0.000000000        -3584.342600         0.000000000    
 nebbfgs> Energy rose from     -3586.099033     to     -3586.029125     by     0.6990790620E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.099033         0.000000000        -3586.029125         0.000000000    
 nebbfgs> steps:    683    -170.7663270         2.457357122       56.20%  12.8             0.21485E-03        52.503    
 nebbfgs> Energy rose from     -3586.092867     to     -3584.358881     by      1.733986063     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.092867         0.000000000        -3584.358881         0.000000000    
 nebbfgs> Energy rose from     -3586.092867     to     -3586.018501     by     0.7436575732E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.092867         0.000000000        -3586.018501         0.000000000    
 nebbfgs> steps:    684    -170.7660093         2.466617282       56.19%  12.8             0.21472E-03        52.503    
 nebbfgs> Energy rose from     -3586.086196     to     -3584.372411     by      1.713785100     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.086196         0.000000000        -3584.372411         0.000000000    
 nebbfgs> Energy rose from     -3586.086196     to     -3586.009103     by     0.7709262550E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.086196         0.000000000        -3586.009103         0.000000000    
 nebbfgs> Increasing DNEB force constant to      54.07858696    
 nebbfgs> steps:    685    -170.7656764         2.473336587       56.18%  12.8             0.21473E-03        54.079    
 nebbfgs> Energy rose from     -3586.079205     to     -3584.368048     by      1.711156453     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.079205         0.000000000        -3584.368048         0.000000000    
 nebbfgs> Energy rose from     -3586.079205     to     -3585.996321     by     0.8288351274E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.079205         0.000000000        -3585.996321         0.000000000    
 nebbfgs> steps:    686    -170.7653135         2.552103530       56.17%  12.8             0.21440E-03        54.079    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.071583     to     -3585.164928     by     0.9066550007     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.071583         0.000000000        -3585.164928         0.000000000    
 nebbfgs> Energy rose from     -3586.071583     to     -3586.026686     by     0.4489692474E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.071583         0.000000000        -3586.026686         0.000000000    
 nebbfgs> steps:    687    -170.7651197         2.557348847       56.17%  12.8             0.12463E-03        54.079    
 nebbfgs> Energy rose from     -3586.067515     to     -3585.100495     by     0.9670195296     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.067515         0.000000000        -3585.100495         0.000000000    
 nebbfgs> Energy rose from     -3586.067515     to     -3586.015919     by     0.5159609133E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.067515         0.000000000        -3586.015919         0.000000000    
 nebbfgs> steps:    688    -170.7648927         2.563585323       56.17%  12.8             0.14856E-03        54.079    
 nebbfgs> Energy rose from     -3586.062746     to     -3584.476339     by      1.586407665     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.062746         0.000000000        -3584.476339         0.000000000    
 nebbfgs> Energy rose from     -3586.062746     to     -3585.982784     by     0.7996246302E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.062746         0.000000000        -3585.982784         0.000000000    
 nebbfgs> steps:    689    -170.7645389         2.568882353       56.16%  12.8             0.21371E-03        54.079    
 nebbfgs> Energy rose from     -3586.055317     to     -3584.505276     by      1.550040749     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.055317         0.000000000        -3584.505276         0.000000000    
 nebbfgs> Energy rose from     -3586.055317     to     -3585.966108     by     0.8920907727E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.055317         0.000000000        -3585.966108         0.000000000    
 nebbfgs> Increasing DNEB force constant to      55.70094456    
 nebbfgs> steps:    690    -170.7641359         2.570205700       56.15%  12.8             0.21272E-03        55.701    
 nebbfgs> Energy rose from     -3586.046854     to     -3584.445033     by      1.601821650     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.046854         0.000000000        -3584.445033         0.000000000    
 nebbfgs> Energy rose from     -3586.046854     to     -3585.951891     by     0.9496296532E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.046854         0.000000000        -3585.951891         0.000000000    
 nebbfgs> steps:    691    -170.7637052         2.644681584       56.14%  12.8             0.21151E-03        55.701    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3586.037809     to     -3584.895263     by      1.142546024     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.037809         0.000000000        -3584.895263         0.000000000    
 nebbfgs> Energy rose from     -3586.037809     to     -3585.972049     by     0.6575985153E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.037809         0.000000000        -3585.972049         0.000000000    
 nebbfgs> steps:    692    -170.7634132         2.648399616       56.13%  12.8             0.14456E-03        55.701    
 nebbfgs> Energy rose from     -3586.031677     to     -3584.903738     by      1.127938825     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.031677         0.000000000        -3584.903738         0.000000000    
 nebbfgs> Energy rose from     -3586.031677     to     -3585.960854     by     0.7082239578E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.031677         0.000000000        -3585.960854         0.000000000    
 nebbfgs> steps:    693    -170.7630937         2.651615075       56.12%  12.8             0.15367E-03        55.701    
 nebbfgs> Energy rose from     -3586.024968     to     -3584.096903     by      1.928064615     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.024968         0.000000000        -3584.096903         0.000000000    
 nebbfgs> Energy rose from     -3586.024968     to     -3585.921118     by     0.1038500175     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.024968         0.000000000        -3585.921118         0.000000000    
 nebbfgs> steps:    694    -170.7626324         2.654337732       56.11%  12.8             0.21513E-03        55.701    
 nebbfgs> Energy rose from     -3586.015280     to     -3584.022515     by      1.992764806     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.015280         0.000000000        -3584.022515         0.000000000    
 nebbfgs> Energy rose from     -3586.015280     to     -3585.908297     by     0.1069832264     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.015280         0.000000000        -3585.908297         0.000000000    
 nebbfgs> Increasing DNEB force constant to      57.37197290    
 nebbfgs> steps:    695    -170.7621574         2.655957816       56.10%  12.8             0.21547E-03        57.372    
 nebbfgs> Energy rose from     -3586.005305     to     -3583.952056     by      2.053249416     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.005305         0.000000000        -3583.952056         0.000000000    
 nebbfgs> Energy rose from     -3586.005305     to     -3585.895008     by     0.1102968242     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3586.005305         0.000000000        -3585.895008         0.000000000    
 nebbfgs> steps:    696    -170.7616675         2.735626040       56.09%  12.8             0.21545E-03        57.372    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.995017     to     -3585.399416     by     0.5956011941     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.995017         0.000000000        -3585.399416         0.000000000    
 nebbfgs> Energy rose from     -3585.995017     to     -3585.951507     by     0.4351057358E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.995017         0.000000000        -3585.951507         0.000000000    
 nebbfgs> steps:    697    -170.7614675         2.734685265       56.08%  12.8             0.95658E-04        57.372    
 nebbfgs> Energy rose from     -3585.990818     to     -3584.239768     by      1.751050049     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.990818         0.000000000        -3584.239768         0.000000000    
 nebbfgs> Energy rose from     -3585.990818     to     -3585.889931     by     0.1008870049     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.990818         0.000000000        -3585.889931         0.000000000    
 nebbfgs> steps:    698    -170.7610123         2.732781441       56.07%  12.8             0.21482E-03        57.372    
 nebbfgs> Energy rose from     -3585.981259     to     -3584.333059     by      1.648199671     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.981259         0.000000000        -3584.333059         0.000000000    
 nebbfgs> Energy rose from     -3585.981259     to     -3585.878423     by     0.1028358443     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.981259         0.000000000        -3585.878423         0.000000000    
 nebbfgs> steps:    699    -170.7605418         2.730836519       56.06%  12.7             0.21353E-03        57.372    
 nebbfgs> Energy rose from     -3585.971377     to     -3584.143068     by      1.828309436     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.971377         0.000000000        -3584.143068         0.000000000    
 nebbfgs> Energy rose from     -3585.971377     to     -3585.860954     by     0.1104228114     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.971377         0.000000000        -3585.860954         0.000000000    
 nebbfgs> Increasing DNEB force constant to      59.09313209    
 nebbfgs> steps:    700    -170.7600398         2.728592997       56.05%  12.7             0.21276E-03        59.093    
 rwg> NEB coordinates were saved to xyz file "neb.700.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.700"
 nebbfgs> Energy rose from     -3585.960836     to     -3584.223503     by      1.737333140     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.960836         0.000000000        -3584.223503         0.000000000    
 nebbfgs> Energy rose from     -3585.960836     to     -3585.848325     by     0.1125102627     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.960836         0.000000000        -3585.848325         0.000000000    
 nebbfgs> steps:    701    -170.7595221         2.805164614       56.04%  12.7             0.21169E-03        59.093    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.949965     to     -3585.347012     by     0.6029531948     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.949965         0.000000000        -3585.347012         0.000000000    
 nebbfgs> Energy rose from     -3585.949965     to     -3585.900614     by     0.4935103623E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.949965         0.000000000        -3585.900614         0.000000000    
 nebbfgs> steps:    702    -170.7592917         2.802869307       56.03%  12.7             0.10276E-03        59.093    
 nebbfgs> Energy rose from     -3585.945126     to     -3584.303116     by      1.642009937     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.945126         0.000000000        -3584.303116         0.000000000    
 nebbfgs> Energy rose from     -3585.945126     to     -3585.840099     by     0.1050271545     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.945126         0.000000000        -3585.840099         0.000000000    
 nebbfgs> steps:    703    -170.7588081         2.801061608       56.02%  12.7             0.21123E-03        59.093    
 nebbfgs> Energy rose from     -3585.934971     to     -3583.897491     by      2.037479523     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.934971         0.000000000        -3583.897491         0.000000000    
 nebbfgs> Energy rose from     -3585.934971     to     -3585.816674     by     0.1182968269     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.934971         0.000000000        -3585.816674         0.000000000    
 nebbfgs> steps:    704    -170.7582739         2.796908807       56.02%  12.7             0.20959E-03        59.093    
 nebbfgs> Energy rose from     -3585.923752     to     -3584.173011     by      1.750740775     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.923752         0.000000000        -3584.173011         0.000000000    
 nebbfgs> Energy rose from     -3585.923752     to     -3585.808712     by     0.1150398411     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.923752         0.000000000        -3585.808712         0.000000000    
 nebbfgs> Increasing DNEB force constant to      60.86592605    
 nebbfgs> steps:    705    -170.7577423         2.791692776       56.01%  12.7             0.20860E-03        60.866    
 nebbfgs> Energy rose from     -3585.912589     to     -3584.013068     by      1.899520422     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.912589         0.000000000        -3584.013068         0.000000000    
 nebbfgs> Energy rose from     -3585.912589     to     -3585.790924     by     0.1216650414     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.912589         0.000000000        -3585.790924         0.000000000    
 nebbfgs> steps:    706    -170.7571824         2.867810611       56.00%  12.7             0.20674E-03        60.866    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.900830     to     -3584.466640     by      1.434189255     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.900830         0.000000000        -3584.466640         0.000000000    
 nebbfgs> Energy rose from     -3585.900830     to     -3585.820210     by     0.8061995480E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.900830         0.000000000        -3585.820210         0.000000000    
 nebbfgs> steps:    707    -170.7568253         2.866344503       55.99%  12.7             0.13667E-03        60.866    
 nebbfgs> Energy rose from     -3585.893332     to     -3584.696230     by      1.197102365     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.893332         0.000000000        -3584.696230         0.000000000    
 nebbfgs> Energy rose from     -3585.893332     to     -3585.816775     by     0.7655745946E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.893332         0.000000000        -3585.816775         0.000000000    
 nebbfgs> steps:    708    -170.7564788         2.867142923       55.99%  12.7             0.13681E-03        60.866    
 nebbfgs> Energy rose from     -3585.886054     to     -3583.432524     by      2.453529388     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.886054         0.000000000        -3583.432524         0.000000000    
 nebbfgs> Energy rose from     -3585.886054     to     -3585.762838     by     0.1232160030     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.886054         0.000000000        -3585.762838         0.000000000    
 nebbfgs> steps:    709    -170.7559357         2.868706043       55.98%  12.7             0.21055E-03        60.866    
 nebbfgs> Energy rose from     -3585.874651     to     -3583.333964     by      2.540686396     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.874651         0.000000000        -3583.333964         0.000000000    
 nebbfgs> Energy rose from     -3585.874651     to     -3585.748256     by     0.1263948182     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.874651         0.000000000        -3585.748256         0.000000000    
 nebbfgs> Increasing DNEB force constant to      62.69190383    
 nebbfgs> steps:    710    -170.7553797         2.868801584       55.98%  12.7             0.21074E-03        62.692    
 nebbfgs> Energy rose from     -3585.862973     to     -3583.196838     by      2.666134533     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.862973         0.000000000        -3583.196838         0.000000000    
 nebbfgs> Energy rose from     -3585.862973     to     -3585.732737     by     0.1302359419     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.862973         0.000000000        -3585.732737         0.000000000    
 nebbfgs> steps:    711    -170.7548087         2.953684266       55.97%  12.7             0.21078E-03        62.692    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.850983     to     -3585.271506     by     0.5794770761     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.850983         0.000000000        -3585.271506         0.000000000    
 nebbfgs> Energy rose from     -3585.850983     to     -3585.805189     by     0.4579375617E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.850983         0.000000000        -3585.805189         0.000000000    
 nebbfgs> steps:    712    -170.7545959         2.951518582       55.97%  12.7             0.87160E-04        62.692    
 nebbfgs> Energy rose from     -3585.846513     to     -3583.899748     by      1.946765474     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.846513         0.000000000        -3583.899748         0.000000000    
 nebbfgs> Energy rose from     -3585.846513     to     -3585.733415     by     0.1130980570     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.846513         0.000000000        -3585.733415         0.000000000    
 nebbfgs> steps:    713    -170.7540806         2.950652587       55.96%  12.7             0.20745E-03        62.692    
 nebbfgs> Energy rose from     -3585.835692     to     -3583.686037     by      2.149655358     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.835692         0.000000000        -3583.686037         0.000000000    
 nebbfgs> Energy rose from     -3585.835692     to     -3585.713127     by     0.1225652803     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.835692         0.000000000        -3585.713127         0.000000000    
 nebbfgs> steps:    714    -170.7535250         2.943969730       55.96%  12.7             0.20576E-03        62.692    
 nebbfgs> Energy rose from     -3585.824025     to     -3583.824572     by      1.999453135     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.824025         0.000000000        -3583.824572         0.000000000    
 nebbfgs> Energy rose from     -3585.824025     to     -3585.703415     by     0.1206094481     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.824025         0.000000000        -3585.703415         0.000000000    
 nebbfgs> Increasing DNEB force constant to      64.57266095    
 nebbfgs> steps:    715    -170.7529720         2.941316286       55.95%  12.7             0.20559E-03        64.573    
 nebbfgs> Energy rose from     -3585.812412     to     -3583.709171     by      2.103240747     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.812412         0.000000000        -3583.709171         0.000000000    
 nebbfgs> Energy rose from     -3585.812412     to     -3585.684818     by     0.1275939569     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.812412         0.000000000        -3585.684818         0.000000000    
 nebbfgs> steps:    716    -170.7523871         3.027181764       55.95%  12.7             0.20588E-03        64.573    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.800128     to     -3585.225464     by     0.5746641928     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.800128         0.000000000        -3585.225464         0.000000000    
 nebbfgs> Energy rose from     -3585.800128     to     -3585.752985     by     0.4714299217E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.800128         0.000000000        -3585.752985         0.000000000    
 nebbfgs> steps:    717    -170.7521668         3.027560889       55.95%  12.7             0.88715E-04        64.573    
 nebbfgs> Energy rose from     -3585.795502     to     -3583.930706     by      1.864795675     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.795502         0.000000000        -3583.930706         0.000000000    
 nebbfgs> Energy rose from     -3585.795502     to     -3585.683807     by     0.1116952447     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.795502         0.000000000        -3585.683807         0.000000000    
 nebbfgs> steps:    718    -170.7516526         3.023579791       55.94%  12.7             0.20333E-03        64.573    
 nebbfgs> Energy rose from     -3585.784706     to     -3583.915844     by      1.868861961     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.784706         0.000000000        -3583.915844         0.000000000    
 nebbfgs> Energy rose from     -3585.784706     to     -3585.671439     by     0.1132666833     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.784706         0.000000000        -3585.671439         0.000000000    
 nebbfgs> steps:    719    -170.7511305         3.022729473       55.94%  12.7             0.20246E-03        64.573    
 nebbfgs> Energy rose from     -3585.773741     to     -3583.948839     by      1.824902298     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.773741         0.000000000        -3583.948839         0.000000000    
 nebbfgs> Energy rose from     -3585.773741     to     -3585.659694     by     0.1140472434     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.773741         0.000000000        -3585.659694         0.000000000    
 nebbfgs> Increasing DNEB force constant to      66.50984078    
 nebbfgs> steps:    720    -170.7506015         3.020936748       55.93%  12.7             0.20226E-03        66.510    
 nebbfgs> Energy rose from     -3585.762632     to     -3583.652811     by      2.109821102     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.762632         0.000000000        -3583.652811         0.000000000    
 nebbfgs> Energy rose from     -3585.762632     to     -3585.639714     by     0.1229184390     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.762632         0.000000000        -3585.639714         0.000000000    
 nebbfgs> steps:    721    -170.7500401         3.106030523       55.93%  12.7             0.20347E-03        66.510    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.750841     to     -3584.246542     by      1.504299474     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.750841         0.000000000        -3584.246542         0.000000000    
 nebbfgs> Energy rose from     -3585.750841     to     -3585.670758     by     0.8008319098E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.750841         0.000000000        -3585.670758         0.000000000    
 nebbfgs> steps:    722    -170.7496882         3.107610779       55.93%  12.7             0.13689E-03        66.510    
 nebbfgs> Energy rose from     -3585.743452     to     -3584.685711     by      1.057740815     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.743452         0.000000000        -3584.685711         0.000000000    
 nebbfgs> Energy rose from     -3585.743452     to     -3585.673113     by     0.7033925152E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.743452         0.000000000        -3585.673113         0.000000000    
 nebbfgs> steps:    723    -170.7493656         3.111212162       55.92%  12.7             0.13560E-03        66.510    
 nebbfgs> Energy rose from     -3585.736678     to     -3583.766450     by      1.970227488     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.736678         0.000000000        -3583.766450         0.000000000    
 nebbfgs> Energy rose from     -3585.736678     to     -3585.627050     by     0.1096281574     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.736678         0.000000000        -3585.627050         0.000000000    
 nebbfgs> steps:    724    -170.7488650         3.112916294       55.92%  12.7             0.20067E-03        66.510    
 nebbfgs> Energy rose from     -3585.726166     to     -3583.637718     by      2.088447760     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.726166         0.000000000        -3583.637718         0.000000000    
 nebbfgs> Energy rose from     -3585.726166     to     -3585.611259     by     0.1149066815     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.726166         0.000000000        -3585.611259         0.000000000    
 nebbfgs> Increasing DNEB force constant to      68.50513600    
 nebbfgs> steps:    725    -170.7483419         3.108494483       55.91%  12.7             0.19972E-03        68.505    
 writeprofile> NEB profile was saved to file "neb.EofS.725"
 nebbfgs> Energy rose from     -3585.715181     to     -3583.822073     by      1.893107415     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.715181         0.000000000        -3583.822073         0.000000000    
 nebbfgs> Energy rose from     -3585.715181     to     -3585.599400     by     0.1157805943     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.715181         0.000000000        -3585.599400         0.000000000    
 nebbfgs> steps:    726    -170.7478048         3.200340389       55.90%  12.7             0.19937E-03        68.505    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.703901     to     -3585.066065     by     0.6378358242     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.703901         0.000000000        -3585.066065         0.000000000    
 nebbfgs> Energy rose from     -3585.703901     to     -3585.654202     by     0.4969902372E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.703901         0.000000000        -3585.654202         0.000000000    
 nebbfgs> steps:    727    -170.7475733         3.202685642       55.90%  12.7             0.96113E-04        68.505    
 nebbfgs> Energy rose from     -3585.699040     to     -3583.877155     by      1.821885442     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.699040         0.000000000        -3583.877155         0.000000000    
 nebbfgs> Energy rose from     -3585.699040     to     -3585.593666     by     0.1053739214     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.699040         0.000000000        -3585.593666         0.000000000    
 nebbfgs> steps:    728    -170.7470866         3.197665062       55.89%  12.7             0.19734E-03        68.505    
 nebbfgs> Energy rose from     -3585.688818     to     -3583.815143     by      1.873674566     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.688818         0.000000000        -3583.815143         0.000000000    
 nebbfgs> Energy rose from     -3585.688818     to     -3585.581205     by     0.1076134017     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.688818         0.000000000        -3585.581205         0.000000000    
 nebbfgs> steps:    729    -170.7465902         3.198732311       55.89%  12.7             0.19675E-03        68.505    
 nebbfgs> Energy rose from     -3585.678395     to     -3583.895622     by      1.782773105     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.678395         0.000000000        -3583.895622         0.000000000    
 nebbfgs> Energy rose from     -3585.678395     to     -3585.570308     by     0.1080866851     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.678395         0.000000000        -3585.570308         0.000000000    
 nebbfgs> Increasing DNEB force constant to      70.56029008    
 nebbfgs> steps:    730    -170.7460869         3.196245262       55.88%  12.7             0.19640E-03        70.560    
 nebbfgs> Energy rose from     -3585.667825     to     -3583.876174     by      1.791650378     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.667825         0.000000000        -3583.876174         0.000000000    
 nebbfgs> Energy rose from     -3585.667825     to     -3585.557354     by     0.1104709900     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.667825         0.000000000        -3585.557354         0.000000000    
 nebbfgs> steps:    731    -170.7455709         3.286468173       55.87%  12.7             0.19669E-03        70.560    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.656988     to     -3584.933885     by     0.7231035806     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.656988         0.000000000        -3584.933885         0.000000000    
 nebbfgs> Energy rose from     -3585.656988     to     -3585.608053     by     0.4893551097E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.656988         0.000000000        -3585.608053         0.000000000    
 nebbfgs> steps:    732    -170.7453471         3.282643146       55.87%  12.7             0.94385E-04        70.560    
 nebbfgs> Energy rose from     -3585.652290     to     -3583.744688     by      1.907601983     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.652290         0.000000000        -3583.744688         0.000000000    
 nebbfgs> Energy rose from     -3585.652290     to     -3585.554541     by     0.9774933498E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.652290         0.000000000        -3585.554541         0.000000000    
 nebbfgs> steps:    733    -170.7449015         3.281124014       55.87%  12.7             0.19477E-03        70.560    
 nebbfgs> Energy rose from     -3585.642932     to     -3583.885830     by      1.757102048     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.642932         0.000000000        -3583.885830         0.000000000    
 nebbfgs> Energy rose from     -3585.642932     to     -3585.545722     by     0.9720922701E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.642932         0.000000000        -3585.545722         0.000000000    
 nebbfgs> steps:    734    -170.7444515         3.280301761       55.86%  12.7             0.19374E-03        70.560    
 nebbfgs> Energy rose from     -3585.633481     to     -3583.864366     by      1.769115094     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.633481         0.000000000        -3583.864366         0.000000000    
 nebbfgs> Energy rose from     -3585.633481     to     -3585.530808     by     0.1026731515     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.633481         0.000000000        -3585.530808         0.000000000    
 nebbfgs> Increasing DNEB force constant to      72.67709878    
 nebbfgs> steps:    735    -170.7439740         3.274057216       55.85%  12.7             0.19262E-03        72.677    
 nebbfgs> Energy rose from     -3585.623454     to     -3583.852927     by      1.770526577     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.623454         0.000000000        -3583.852927         0.000000000    
 nebbfgs> Energy rose from     -3585.623454     to     -3585.520209     by     0.1032449697     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.623454         0.000000000        -3585.520209         0.000000000    
 nebbfgs> steps:    736    -170.7434927         3.371008307       55.85%  12.7             0.19289E-03        72.677    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.613347     to     -3584.995675     by     0.6176720754     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.613347         0.000000000        -3584.995675         0.000000000    
 nebbfgs> Energy rose from     -3585.613347     to     -3585.566878     by     0.4646926697E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.613347         0.000000000        -3585.566878         0.000000000    
 nebbfgs> steps:    737    -170.7432765         3.373051443       55.84%  12.7             0.97486E-04        72.677    
 nebbfgs> Energy rose from     -3585.608807     to     -3583.848909     by      1.759897750     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.608807         0.000000000        -3583.848909         0.000000000    
 nebbfgs> Energy rose from     -3585.608807     to     -3585.514703     by     0.9410349950E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.608807         0.000000000        -3585.514703         0.000000000    
 nebbfgs> steps:    738    -170.7428415         3.368889509       55.84%  12.7             0.19085E-03        72.677    
 nebbfgs> Energy rose from     -3585.599672     to     -3583.678118     by      1.921554044     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.599672         0.000000000        -3583.678118         0.000000000    
 nebbfgs> Energy rose from     -3585.599672     to     -3585.501887     by     0.9778529425E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.599672         0.000000000        -3585.501887         0.000000000    
 nebbfgs> steps:    739    -170.7423953         3.364313037       55.83%  12.7             0.19070E-03        72.677    
 nebbfgs> Energy rose from     -3585.590302     to     -3583.843817     by      1.746485022     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.590302         0.000000000        -3583.843817         0.000000000    
 nebbfgs> Energy rose from     -3585.590302     to     -3585.494272     by     0.9602969623E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.590302         0.000000000        -3585.494272         0.000000000    
 nebbfgs> Increasing DNEB force constant to      74.85741174    
 nebbfgs> steps:    740    -170.7419490         3.361420332       55.82%  12.7             0.19042E-03        74.857    
 nebbfgs> Energy rose from     -3585.580928     to     -3583.720920     by      1.860008001     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.580928         0.000000000        -3583.720920         0.000000000    
 nebbfgs> Energy rose from     -3585.580928     to     -3585.469411     by     0.1115167829     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.580928         0.000000000        -3585.469411         0.000000000    
 nebbfgs> steps:    741    -170.7414311         3.450487611       55.82%  12.7             0.19437E-03        74.857    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.570053     to     -3584.149553     by      1.420499654     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.570053         0.000000000        -3584.149553         0.000000000    
 nebbfgs> Energy rose from     -3585.570053     to     -3585.505939     by     0.6411380976E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.570053         0.000000000        -3585.505939         0.000000000    
 nebbfgs> steps:    742    -170.7411616         3.439234010       55.81%  12.7             0.10392E-03        74.857    
 nebbfgs> Energy rose from     -3585.564393     to     -3585.240707     by     0.3236858250     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.564393         0.000000000        -3585.240707         0.000000000    
 nebbfgs> steps:    743    -170.7402290         3.475965576       55.79%  12.7             0.42027E-03        74.857    
 nebbfgs> Energy rose from     -3585.544810     to     -3585.142205     by     0.4026053787     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.544810         0.000000000        -3585.142205         0.000000000    
 nebbfgs> Energy rose from     -3585.544810     to     -3585.520054     by     0.2475570989E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.544810         0.000000000        -3585.520054         0.000000000    
 nebbfgs> steps:    744    -170.7401184         3.484645575       55.79%  12.7             0.48299E-04        74.857    
 nebbfgs> Energy rose from     -3585.542486     to     -3582.186590     by      3.355896028     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.542486         0.000000000        -3582.186590         0.000000000    
 nebbfgs> Energy rose from     -3585.542486     to     -3585.437836     by     0.1046502582     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.542486         0.000000000        -3585.437836         0.000000000    
 nebbfgs> Increasing DNEB force constant to      77.10313410    
 nebbfgs> steps:    745    -170.7397195         3.518696120       55.78%  12.7             0.16633E-03        77.103    
 nebbfgs> Energy rose from     -3585.534110     to     -3580.322391     by      5.211718870     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.534110         0.000000000        -3580.322391         0.000000000    
 nebbfgs> Energy rose from     -3585.534110     to     -3585.390088     by     0.1440221051     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.534110         0.000000000        -3585.390088         0.000000000    
 nebbfgs> steps:    746    -170.7391887         3.667197987       55.76%  12.7             0.20762E-03        77.103    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.522962     to     -3584.629293     by     0.8936689693     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.522962         0.000000000        -3584.629293         0.000000000    
 nebbfgs> Energy rose from     -3585.522962     to     -3585.477563     by     0.4539873644E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.522962         0.000000000        -3585.477563         0.000000000    
 nebbfgs> steps:    747    -170.7389928         3.682442968       55.76%  12.7             0.76826E-04        77.103    
 nebbfgs> Energy rose from     -3585.518848     to     -3580.304630     by      5.214218160     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.518848         0.000000000        -3580.304630         0.000000000    
 nebbfgs> Energy rose from     -3585.518848     to     -3585.367738     by     0.1511096843     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.518848         0.000000000        -3585.367738         0.000000000    
 nebbfgs> steps:    748    -170.7384246         3.721444801       55.74%  12.7             0.20906E-03        77.103    
 nebbfgs> Energy rose from     -3585.506916     to     -3580.189528     by      5.317387759     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.506916         0.000000000        -3580.189528         0.000000000    
 nebbfgs> Energy rose from     -3585.506916     to     -3585.346613     by     0.1603031086     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.506916         0.000000000        -3585.346613         0.000000000    
 nebbfgs> steps:    749    -170.7378119         3.756861470       55.73%  12.7             0.20908E-03        77.103    
 nebbfgs> Energy rose from     -3585.494050     to     -3580.175178     by      5.318872448     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.494050         0.000000000        -3580.175178         0.000000000    
 nebbfgs> Energy rose from     -3585.494050     to     -3585.325624     by     0.1684264615     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.494050         0.000000000        -3585.325624         0.000000000    
 nebbfgs> Increasing DNEB force constant to      79.41622812    
 nebbfgs> steps:    750    -170.7371560         3.787564109       55.71%  12.7             0.20961E-03        79.416    
 writeprofile> NEB profile was saved to file "neb.EofS.750"
 nebbfgs> Energy rose from     -3585.480276     to     -3580.075966     by      5.404309498     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.480276         0.000000000        -3580.075966         0.000000000    
 nebbfgs> Energy rose from     -3585.480276     to     -3585.300718     by     0.1795573331     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.480276         0.000000000        -3585.300718         0.000000000    
 nebbfgs> steps:    751    -170.7364447         3.927956095       55.70%  12.7             0.20974E-03        79.416    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.465338     to     -3583.658629     by      1.806709548     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.465338         0.000000000        -3583.658629         0.000000000    
 nebbfgs> Energy rose from     -3585.465338     to     -3585.376439     by     0.8889891168E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.465338         0.000000000        -3585.376439         0.000000000    
 nebbfgs> steps:    752    -170.7360621         3.941684293       55.69%  12.7             0.11242E-03        79.416    
 nebbfgs> Energy rose from     -3585.457304     to     -3580.025014     by      5.432290135     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.457304         0.000000000        -3580.025014         0.000000000    
 nebbfgs> Energy rose from     -3585.457304     to     -3585.266261     by     0.1910426652     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.457304         0.000000000        -3585.266261         0.000000000    
 nebbfgs> steps:    753    -170.7352897         3.960566560       55.67%  12.7             0.20949E-03        79.416    
 nebbfgs> Energy rose from     -3585.441084     to     -3580.117363     by      5.323720687     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.441084         0.000000000        -3580.117363         0.000000000    
 nebbfgs> Energy rose from     -3585.441084     to     -3585.243113     by     0.1979704865     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.441084         0.000000000        -3585.243113         0.000000000    
 nebbfgs> steps:    754    -170.7344777         3.975271905       55.66%  12.7             0.20581E-03        79.416    
 nebbfgs> Energy rose from     -3585.424032     to     -3580.166989     by      5.257042438     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.424032         0.000000000        -3580.166989         0.000000000    
 nebbfgs> Energy rose from     -3585.424032     to     -3585.218983     by     0.2050486337     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.424032         0.000000000        -3585.218983         0.000000000    
 nebbfgs> Increasing DNEB force constant to      81.79871496    
 nebbfgs> steps:    755    -170.7336265         3.985583028       55.64%  12.7             0.20309E-03        81.799    
 nebbfgs> Energy rose from     -3585.406156     to     -3580.159732     by      5.246424213     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.406156         0.000000000        -3580.159732         0.000000000    
 nebbfgs> Energy rose from     -3585.406156     to     -3585.192798     by     0.2133583860     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.406156         0.000000000        -3585.192798         0.000000000    
 nebbfgs> steps:    756    -170.7327327         4.114225960       55.62%  12.7             0.20182E-03        81.799    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.387387     to     -3584.136185     by      1.251202595     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.387387         0.000000000        -3584.136185         0.000000000    
 nebbfgs> Energy rose from     -3585.387387     to     -3585.307683     by     0.7970429531E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.387387         0.000000000        -3585.307683         0.000000000    
 nebbfgs> steps:    757    -170.7323738         4.118625008       55.61%  12.7             0.82254E-04        81.799    
 nebbfgs> Energy rose from     -3585.379850     to     -3580.266266     by      5.113583711     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.379850         0.000000000        -3580.266266         0.000000000    
 nebbfgs> Energy rose from     -3585.379850     to     -3585.165406     by     0.2144436140     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.379850         0.000000000        -3585.165406         0.000000000    
 nebbfgs> steps:    758    -170.7314669         4.120936752       55.59%  12.7             0.20088E-03        81.799    
 nebbfgs> Energy rose from     -3585.360805     to     -3580.367341     by      4.993463822     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.360805         0.000000000        -3580.367341         0.000000000    
 nebbfgs> Energy rose from     -3585.360805     to     -3585.139618     by     0.2211874445     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.360805         0.000000000        -3585.139618         0.000000000    
 nebbfgs> steps:    759    -170.7305225         4.122982524       55.57%  12.7             0.19853E-03        81.799    
 nebbfgs> Energy rose from     -3585.340972     to     -3580.380061     by      4.960910556     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.340972         0.000000000        -3580.380061         0.000000000    
 nebbfgs> Energy rose from     -3585.340972     to     -3585.113715     by     0.2272574960     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.340972         0.000000000        -3585.113715         0.000000000    
 nebbfgs> Increasing DNEB force constant to      84.25267641    
 nebbfgs> steps:    760    -170.7295461         4.122943479       55.56%  12.6             0.19711E-03        84.253    
 nebbfgs> Energy rose from     -3585.320467     to     -3580.388548     by      4.931918709     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.320467         0.000000000        -3580.388548         0.000000000    
 nebbfgs> Energy rose from     -3585.320467     to     -3585.087475     by     0.2329919408     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.320467         0.000000000        -3585.087475         0.000000000    
 nebbfgs> Energy rose from     -3585.320467     to     -3585.299340     by     0.2112731227E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.320467         0.000000000        -3585.299340         0.000000000    
 nebbfgs> steps:    761    -170.7294465         4.245861514       55.55%  12.6             0.19669E-04        84.253    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.318376     to     -3585.250849     by     0.6752679471E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.318376         0.000000000        -3585.250849         0.000000000    
 nebbfgs> steps:    762    -170.7291349         4.243775176       55.55%  12.6             0.64539E-04        84.253    
 nebbfgs> Energy rose from     -3585.311832     to     -3580.716154     by      4.595677843     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.311832         0.000000000        -3580.716154         0.000000000    
 nebbfgs> Energy rose from     -3585.311832     to     -3585.089882     by     0.2219498986     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.311832         0.000000000        -3585.089882         0.000000000    
 nebbfgs> steps:    763    -170.7281720         4.243210943       55.53%  12.6             0.19885E-03        84.253    
 nebbfgs> Energy rose from     -3585.291613     to     -3580.703903     by      4.587709571     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.291613         0.000000000        -3580.703903         0.000000000    
 nebbfgs> Energy rose from     -3585.291613     to     -3585.065280     by     0.2263327948     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.291613         0.000000000        -3585.065280         0.000000000    
 nebbfgs> steps:    764    -170.7271857         4.237064189       55.51%  12.6             0.19887E-03        84.253    
 nebbfgs> Energy rose from     -3585.270899     to     -3580.674782     by      4.596117445     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.270899         0.000000000        -3580.674782         0.000000000    
 nebbfgs> Energy rose from     -3585.270899     to     -3585.040594     by     0.2303050890     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.270899         0.000000000        -3585.040594         0.000000000    
 nebbfgs> Energy rose from     -3585.270899     to     -3585.249791     by     0.2110803429E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.270899         0.000000000        -3585.249791         0.000000000    
 nebbfgs> Increasing DNEB force constant to      86.78025670    
 nebbfgs> steps:    765    -170.7270861         4.236655573       55.51%  12.6             0.19932E-04        86.780    
 nebbfgs> Energy rose from     -3585.268808     to     -3580.626451     by      4.642356922     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.268808         0.000000000        -3580.626451         0.000000000    
 nebbfgs> Energy rose from     -3585.268808     to     -3585.037066     by     0.2317410524     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.268808         0.000000000        -3585.037066         0.000000000    
 nebbfgs> Energy rose from     -3585.268808     to     -3585.247588     by     0.2121943658E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.268808         0.000000000        -3585.247588         0.000000000    
 nebbfgs> steps:    766    -170.7269860         4.362717261       55.50%  12.6             0.19984E-04        86.780    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.266705     to     -3585.198874     by     0.6783132101E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.266705         0.000000000        -3585.198874         0.000000000    
 nebbfgs> steps:    767    -170.7266722         4.360062665       55.50%  12.6             0.66747E-04        86.780    
 nebbfgs> Energy rose from     -3585.260117     to     -3580.891934     by      4.368182525     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.260117         0.000000000        -3580.891934         0.000000000    
 nebbfgs> Energy rose from     -3585.260117     to     -3585.040808     by     0.2193083943     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.260117         0.000000000        -3585.040808         0.000000000    
 nebbfgs> steps:    768    -170.7257138         4.352670654       55.48%  12.6             0.20313E-03        86.780    
 nebbfgs> Energy rose from     -3585.239989     to     -3580.823153     by      4.416836054     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.239989         0.000000000        -3580.823153         0.000000000    
 nebbfgs> Energy rose from     -3585.239989     to     -3585.017552     by     0.2224371943     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.239989         0.000000000        -3585.017552         0.000000000    
 nebbfgs> steps:    769    -170.7247416         4.347057340       55.46%  12.6             0.20389E-03        86.780    
 nebbfgs> Energy rose from     -3585.219574     to     -3580.736327     by      4.483246720     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.219574         0.000000000        -3580.736327         0.000000000    
 nebbfgs> Energy rose from     -3585.219574     to     -3584.992716     by     0.2268582734     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.219574         0.000000000        -3584.992716         0.000000000    
 nebbfgs> Increasing DNEB force constant to      89.38366441    
 nebbfgs> steps:    770    -170.7237494         4.339186105       55.44%  12.6             0.20433E-03        89.384    
 nebbfgs> Energy rose from     -3585.198738     to     -3580.685476     by      4.513261787     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.198738         0.000000000        -3580.685476         0.000000000    
 nebbfgs> Energy rose from     -3585.198738     to     -3584.968237     by     0.2305005414     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.198738         0.000000000        -3584.968237         0.000000000    
 nebbfgs> Energy rose from     -3585.198738     to     -3585.177544     by     0.2119439908E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.198738         0.000000000        -3585.177544         0.000000000    
 nebbfgs> steps:    771    -170.7236494         4.468151115       55.44%  12.6             0.20476E-04        89.384    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.196637     to     -3585.128761     by     0.6787585788E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.196637         0.000000000        -3585.128761         0.000000000    
 nebbfgs> steps:    772    -170.7233353         4.464724016       55.43%  12.6             0.68842E-04        89.384    
 nebbfgs> Energy rose from     -3585.190041     to     -3580.883557     by      4.306484346     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.190041         0.000000000        -3580.883557         0.000000000    
 nebbfgs> Energy rose from     -3585.190041     to     -3584.974161     by     0.2158802947     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.190041         0.000000000        -3584.974161         0.000000000    
 nebbfgs> steps:    773    -170.7223914         4.456745854       55.41%  12.6             0.20858E-03        89.384    
 nebbfgs> Energy rose from     -3585.170220     to     -3580.829020     by      4.341200778     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.170220         0.000000000        -3580.829020         0.000000000    
 nebbfgs> Energy rose from     -3585.170220     to     -3584.951107     by     0.2191130527     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.170220         0.000000000        -3584.951107         0.000000000    
 nebbfgs> steps:    774    -170.7214328         4.448071581       55.39%  12.6             0.20919E-03        89.384    
 nebbfgs> Energy rose from     -3585.150089     to     -3580.731065     by      4.419024031     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.150089         0.000000000        -3580.731065         0.000000000    
 nebbfgs> Energy rose from     -3585.150089     to     -3584.927850     by     0.2222386173     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.150089         0.000000000        -3584.927850         0.000000000    
 nebbfgs> Increasing DNEB force constant to      92.06517434    
 nebbfgs> steps:    775    -170.7204620         4.440292323       55.37%  12.6             0.21005E-03        92.065    
 writeprofile> NEB profile was saved to file "neb.EofS.775"
 nebbfgs> Energy rose from     -3585.129701     to     -3580.668954     by      4.460747211     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.129701         0.000000000        -3580.668954         0.000000000    
 nebbfgs> Energy rose from     -3585.129701     to     -3584.903920     by     0.2257816505     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.129701         0.000000000        -3584.903920         0.000000000    
 nebbfgs> steps:    776    -170.7194748         4.563630366       55.36%  12.6             0.21037E-03        92.065    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.108972     to     -3584.146606     by     0.9623653465     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.108972         0.000000000        -3584.146606         0.000000000    
 nebbfgs> Energy rose from     -3585.108972     to     -3585.036488     by     0.7248398238E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.108972         0.000000000        -3585.036488         0.000000000    
 nebbfgs> steps:    777    -170.7191406         4.557969571       55.35%  12.6             0.74993E-04        92.065    
 nebbfgs> Energy rose from     -3585.101952     to     -3580.713332     by      4.388620629     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.101952         0.000000000        -3580.713332         0.000000000    
 nebbfgs> Energy rose from     -3585.101952     to     -3584.883810     by     0.2181418194     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.101952         0.000000000        -3584.883810         0.000000000    
 nebbfgs> steps:    778    -170.7181863         4.543717694       55.33%  12.6             0.21359E-03        92.065    
 nebbfgs> Energy rose from     -3585.081913     to     -3580.692047     by      4.389865309     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.081913         0.000000000        -3580.692047         0.000000000    
 nebbfgs> Energy rose from     -3585.081913     to     -3584.861627     by     0.2202859481     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.081913         0.000000000        -3584.861627         0.000000000    
 nebbfgs> steps:    779    -170.7172211         4.530310827       55.31%  12.6             0.21404E-03        92.065    
 nebbfgs> Energy rose from     -3585.061644     to     -3580.664347     by      4.397296166     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.061644         0.000000000        -3580.664347         0.000000000    
 nebbfgs> Energy rose from     -3585.061644     to     -3584.839093     by     0.2225504876     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.061644         0.000000000        -3584.839093         0.000000000    
 nebbfgs> Increasing DNEB force constant to      94.82712957    
 nebbfgs> steps:    780    -170.7162449         4.517127020       55.29%  12.6             0.21449E-03        94.827    
 nebbfgs> Energy rose from     -3585.041142     to     -3580.642336     by      4.398806121     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.041142         0.000000000        -3580.642336         0.000000000    
 nebbfgs> Energy rose from     -3585.041142     to     -3584.815519     by     0.2256234242     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.041142         0.000000000        -3584.815519         0.000000000    
 nebbfgs> steps:    781    -170.7152527         4.637941927       55.27%  12.6             0.21461E-03        94.827    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3585.020307     to     -3583.954604     by      1.065703068     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.020307         0.000000000        -3583.954604         0.000000000    
 nebbfgs> Energy rose from     -3585.020307     to     -3584.943609     by     0.7669874388E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.020307         0.000000000        -3584.943609         0.000000000    
 nebbfgs> steps:    782    -170.7149011         4.631377088       55.27%  12.6             0.81873E-04        94.827    
 nebbfgs> Energy rose from     -3585.012923     to     -3580.473622     by      4.539301012     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.012923         0.000000000        -3580.473622         0.000000000    
 nebbfgs> Energy rose from     -3585.012923     to     -3584.796172     by     0.2167508360     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3585.012923         0.000000000        -3584.796172         0.000000000    
 nebbfgs> steps:    783    -170.7139583         4.614240097       55.25%  12.6             0.21834E-03        94.827    
 nebbfgs> Energy rose from     -3584.993125     to     -3580.615199     by      4.377925901     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.993125         0.000000000        -3580.615199         0.000000000    
 nebbfgs> Energy rose from     -3584.993125     to     -3584.776107     by     0.2170176621     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.993125         0.000000000        -3584.776107         0.000000000    
 nebbfgs> steps:    784    -170.7130063         4.598556537       55.23%  12.6             0.21846E-03        94.827    
 nebbfgs> Energy rose from     -3584.973132     to     -3580.794130     by      4.179001720     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.973132         0.000000000        -3580.794130         0.000000000    
 nebbfgs> Energy rose from     -3584.973132     to     -3584.755728     by     0.2174036614     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.973132         0.000000000        -3584.755728         0.000000000    
 nebbfgs> Increasing DNEB force constant to      97.67194346    
 nebbfgs> steps:    785    -170.7120437         4.585245980       55.21%  12.6             0.21858E-03        97.672    
 nebbfgs> Energy rose from     -3584.952917     to     -3580.944573     by      4.008344509     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.952917         0.000000000        -3580.944573         0.000000000    
 nebbfgs> Energy rose from     -3584.952917     to     -3584.733879     by     0.2190379742     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.952917         0.000000000        -3584.733879         0.000000000    
 nebbfgs> steps:    786    -170.7110657         4.710127955       55.19%  12.6             0.21864E-03        97.672    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.932380     to     -3583.799098     by      1.133282088     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.932380         0.000000000        -3583.799098         0.000000000    
 nebbfgs> Energy rose from     -3584.932380     to     -3584.850599     by     0.8178171877E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.932380         0.000000000        -3584.850599         0.000000000    
 nebbfgs> steps:    787    -170.7106901         4.703030318       55.18%  12.6             0.89270E-04        97.672    
 nebbfgs> Energy rose from     -3584.924491     to     -3580.680639     by      4.243852746     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.924491         0.000000000        -3580.680639         0.000000000    
 nebbfgs> Energy rose from     -3584.924491     to     -3584.715440     by     0.2090516625     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.924491         0.000000000        -3584.715440         0.000000000    
 nebbfgs> steps:    788    -170.7097688         4.686729189       55.17%  12.6             0.21920E-03        97.672    
 nebbfgs> Energy rose from     -3584.905145     to     -3580.861744     by      4.043401628     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.905145         0.000000000        -3580.861744         0.000000000    
 nebbfgs> Energy rose from     -3584.905145     to     -3584.697463     by     0.2076822255     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.905145         0.000000000        -3584.697463         0.000000000    
 nebbfgs> steps:    789    -170.7088453         4.674879385       55.15%  12.6             0.22027E-03        97.672    
 nebbfgs> Energy rose from     -3584.885751     to     -3581.102479     by      3.783272232     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.885751         0.000000000        -3581.102479         0.000000000    
 nebbfgs> Energy rose from     -3584.885751     to     -3584.677380     by     0.2083706509     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.885751         0.000000000        -3584.677380         0.000000000    
 nebbfgs> Increasing DNEB force constant to      100.6021018    
 nebbfgs> steps:    790    -170.7079110         4.662604998       55.13%  12.6             0.22094E-03        100.60    
 nebbfgs> Energy rose from     -3584.866131     to     -3581.193741     by      3.672390750     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.866131         0.000000000        -3581.193741         0.000000000    
 nebbfgs> Energy rose from     -3584.866131     to     -3584.656515     by     0.2096163400     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.866131         0.000000000        -3584.656515         0.000000000    
 nebbfgs> steps:    791    -170.7069659         4.793387532       55.11%  12.6             0.22184E-03        100.60    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.846284     to     -3583.475205     by      1.371079524     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.846284         0.000000000        -3583.475205         0.000000000    
 nebbfgs> Energy rose from     -3584.846284     to     -3584.754509     by     0.9177504335E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.846284         0.000000000        -3584.754509         0.000000000    
 nebbfgs> steps:    792    -170.7065477         4.793574370       55.10%  12.6             0.10560E-03        100.60    
 nebbfgs> Energy rose from     -3584.837503     to     -3582.692271     by      2.145231898     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.837503         0.000000000        -3582.692271         0.000000000    
 nebbfgs> Energy rose from     -3584.837503     to     -3584.703731     by     0.1337719260     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.837503         0.000000000        -3584.703731         0.000000000    
 nebbfgs> steps:    793    -170.7059405         4.787808417       55.09%  12.6             0.15550E-03        100.60    
 nebbfgs> Energy rose from     -3584.824750     to     -3581.394962     by      3.429787727     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.824750         0.000000000        -3581.394962         0.000000000    
 nebbfgs> Energy rose from     -3584.824750     to     -3584.632814     by     0.1919362201     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.824750         0.000000000        -3584.632814         0.000000000    
 nebbfgs> steps:    794    -170.7050756         4.778015520       55.07%  12.6             0.22297E-03        100.60    
 nebbfgs> Energy rose from     -3584.806588     to     -3581.623212     by      3.183376675     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.806588         0.000000000        -3581.623212         0.000000000    
 nebbfgs> Energy rose from     -3584.806588     to     -3584.616636     by     0.1899521271     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.806588         0.000000000        -3584.616636         0.000000000    
 nebbfgs> Increasing DNEB force constant to      103.6201648    
 nebbfgs> steps:    795    -170.7042161         4.778744281       55.05%  12.6             0.22587E-03        103.62    
 nebbfgs> Energy rose from     -3584.788538     to     -3581.672241     by      3.116297100     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.788538         0.000000000        -3581.672241         0.000000000    
 nebbfgs> Energy rose from     -3584.788538     to     -3584.592526     by     0.1960120089     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.788538         0.000000000        -3584.592526         0.000000000    
 nebbfgs> steps:    796    -170.7033266         4.913027110       55.03%  12.6             0.22565E-03        103.62    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.769859     to     -3583.166924     by      1.602934916     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.769859         0.000000000        -3583.166924         0.000000000    
 nebbfgs> Energy rose from     -3584.769859     to     -3584.669137     by     0.1007219251     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.769859         0.000000000        -3584.669137         0.000000000    
 nebbfgs> steps:    797    -170.7028736         4.928948354       55.02%  12.6             0.12555E-03        103.62    
 nebbfgs> Energy rose from     -3584.760346     to     -3584.024458     by     0.7358876152     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.760346         0.000000000        -3584.024458         0.000000000    
 nebbfgs> Energy rose from     -3584.760346     to     -3584.700526     by     0.5981910680E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.760346         0.000000000        -3584.700526         0.000000000    
 nebbfgs> steps:    798    -170.7025952         4.933845052       55.01%  12.6             0.80371E-04        103.62    
 nebbfgs> Energy rose from     -3584.754499     to     -3583.184239     by      1.570259514     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.754499         0.000000000        -3583.184239         0.000000000    
 nebbfgs> Energy rose from     -3584.754499     to     -3584.636290     by     0.1182086874     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.754499         0.000000000        -3584.636290         0.000000000    
 nebbfgs> steps:    799    -170.7020494         4.933687537       55.00%  12.6             0.15469E-03        103.62    
 nebbfgs> Energy rose from     -3584.743038     to     -3581.970471     by      2.772567293     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.743038         0.000000000        -3581.970471         0.000000000    
 nebbfgs> Energy rose from     -3584.743038     to     -3584.563843     by     0.1791954626     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.743038         0.000000000        -3584.563843         0.000000000    
 nebbfgs> Increasing DNEB force constant to      106.7287698    
 nebbfgs> steps:    800    -170.7012383         4.926857174       54.98%  12.6             0.22949E-03        106.73    
 rwg> NEB coordinates were saved to xyz file "neb.800.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.800"
 nebbfgs> Energy rose from     -3584.726004     to     -3582.117991     by      2.608013061     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.726004         0.000000000        -3582.117991         0.000000000    
 nebbfgs> Energy rose from     -3584.726004     to     -3584.546625     by     0.1793789589     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.726004         0.000000000        -3584.546625         0.000000000    
 nebbfgs> steps:    801    -170.7004171         5.066546671       54.96%  12.6             0.22974E-03        106.73    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.708759     to     -3583.462627     by      1.246131760     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.708759         0.000000000        -3583.462627         0.000000000    
 nebbfgs> Energy rose from     -3584.708759     to     -3584.625330     by     0.8342907099E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.708759         0.000000000        -3584.625330         0.000000000    
 nebbfgs> steps:    802    -170.7000389         5.069719389       54.95%  12.6             0.11189E-03        106.73    
 nebbfgs> Energy rose from     -3584.700816     to     -3583.171370     by      1.529446588     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.700816         0.000000000        -3583.171370         0.000000000    
 nebbfgs> Energy rose from     -3584.700816     to     -3584.594962     by     0.1058544580     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.700816         0.000000000        -3584.594962         0.000000000    
 nebbfgs> steps:    803    -170.6995557         5.070691562       54.94%  12.6             0.14519E-03        106.73    
 nebbfgs> Energy rose from     -3584.690670     to     -3582.011041     by      2.679629005     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.690670         0.000000000        -3582.011041         0.000000000    
 nebbfgs> Energy rose from     -3584.690670     to     -3584.523896     by     0.1667742833     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.690670         0.000000000        -3584.523896         0.000000000    
 nebbfgs> steps:    804    -170.6988018         5.067251001       54.92%  12.6             0.22523E-03        106.73    
 nebbfgs> Energy rose from     -3584.674837     to     -3582.042879     by      2.631957906     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.674837         0.000000000        -3582.042879         0.000000000    
 nebbfgs> Energy rose from     -3584.674837     to     -3584.507178     by     0.1676594245     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.674837         0.000000000        -3584.507178         0.000000000    
 nebbfgs> Increasing DNEB force constant to      109.9306328    
 nebbfgs> steps:    805    -170.6980434         5.046322288       54.90%  12.6             0.22540E-03        109.93    
 nebbfgs> Energy rose from     -3584.658911     to     -3582.116946     by      2.541964525     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.658911         0.000000000        -3582.116946         0.000000000    
 nebbfgs> Energy rose from     -3584.658911     to     -3584.494058     by     0.1648527226     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.658911         0.000000000        -3584.494058         0.000000000    
 nebbfgs> steps:    806    -170.6972948         5.190119592       54.88%  12.5             0.22487E-03        109.93    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.643191     to     -3583.502329     by      1.140861124     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.643191         0.000000000        -3583.502329         0.000000000    
 nebbfgs> Energy rose from     -3584.643191     to     -3584.563486     by     0.7970479636E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.643191         0.000000000        -3584.563486         0.000000000    
 nebbfgs> steps:    807    -170.6969311         5.189476936       54.87%  12.5             0.11358E-03        109.93    
 nebbfgs> Energy rose from     -3584.635553     to     -3581.908445     by      2.727108390     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.635553         0.000000000        -3581.908445         0.000000000    
 nebbfgs> Energy rose from     -3584.635553     to     -3584.475889     by     0.1596639729     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.635553         0.000000000        -3584.475889         0.000000000    
 nebbfgs> steps:    808    -170.6962162         5.184439580       54.85%  12.5             0.22478E-03        109.93    
 nebbfgs> Energy rose from     -3584.620539     to     -3581.987068     by      2.633471426     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.620539         0.000000000        -3581.987068         0.000000000    
 nebbfgs> Energy rose from     -3584.620539     to     -3584.464172     by     0.1563676547     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.620539         0.000000000        -3584.464172         0.000000000    
 nebbfgs> steps:    809    -170.6955158         5.171197127       54.84%  12.5             0.22283E-03        109.93    
 nebbfgs> Energy rose from     -3584.605833     to     -3581.940373     by      2.665459797     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.605833         0.000000000        -3581.940373         0.000000000    
 nebbfgs> Energy rose from     -3584.605833     to     -3584.450894     by     0.1549389292     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.605833         0.000000000        -3584.450894         0.000000000    
 nebbfgs> Increasing DNEB force constant to      113.2285518    
 nebbfgs> steps:    810    -170.6948241         5.163636581       54.82%  12.5             0.22140E-03        113.23    
 nebbfgs> Energy rose from     -3584.591305     to     -3582.082592     by      2.508713465     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.591305         0.000000000        -3582.082592         0.000000000    
 nebbfgs> Energy rose from     -3584.591305     to     -3584.438477     by     0.1528283968     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.591305         0.000000000        -3584.438477         0.000000000    
 nebbfgs> steps:    811    -170.6941366         5.303852630       54.80%  12.5             0.21985E-03        113.23    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.576869     to     -3583.566054     by      1.010814632     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.576869         0.000000000        -3583.566054         0.000000000    
 nebbfgs> Energy rose from     -3584.576869     to     -3584.507446     by     0.6942252837E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.576869         0.000000000        -3584.507446         0.000000000    
 nebbfgs> steps:    812    -170.6938206         5.294253477       54.79%  12.5             0.10539E-03        113.23    
 nebbfgs> Energy rose from     -3584.570233     to     -3581.751750     by      2.818482574     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.570233         0.000000000        -3581.751750         0.000000000    
 nebbfgs> Energy rose from     -3584.570233     to     -3584.420142     by     0.1500905245     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.570233         0.000000000        -3584.420142         0.000000000    
 nebbfgs> steps:    813    -170.6931594         5.281053627       54.78%  12.5             0.22295E-03        113.23    
 nebbfgs> Energy rose from     -3584.556347     to     -3581.870967     by      2.685380387     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.556347         0.000000000        -3581.870967         0.000000000    
 nebbfgs> Energy rose from     -3584.556347     to     -3584.411514     by     0.1448329527     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.556347         0.000000000        -3584.411514         0.000000000    
 nebbfgs> steps:    814    -170.6925209         5.273989288       54.76%  12.5             0.22038E-03        113.23    
 nebbfgs> Energy rose from     -3584.542939     to     -3581.859358     by      2.683581603     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.542939         0.000000000        -3581.859358         0.000000000    
 nebbfgs> Energy rose from     -3584.542939     to     -3584.399910     by     0.1430290575     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.542939         0.000000000        -3584.399910         0.000000000    
 nebbfgs> Increasing DNEB force constant to      116.6254084    
 nebbfgs> steps:    815    -170.6918931         5.257822309       54.75%  12.5             0.21795E-03        116.63    
 nebbfgs> Energy rose from     -3584.529754     to     -3582.039580     by      2.490173983     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.529754         0.000000000        -3582.039580         0.000000000    
 nebbfgs> Energy rose from     -3584.529754     to     -3584.388751     by     0.1410035305     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.529754         0.000000000        -3584.388751         0.000000000    
 nebbfgs> steps:    816    -170.6912666         5.401954141       54.74%  12.5             0.21703E-03        116.63    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.516599     to     -3583.569499     by     0.9470994852     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.516599         0.000000000        -3583.569499         0.000000000    
 nebbfgs> Energy rose from     -3584.516599     to     -3584.453948     by     0.6265059898E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.516599         0.000000000        -3584.453948         0.000000000    
 nebbfgs> steps:    817    -170.6909830         5.395328674       54.73%  12.5             0.10404E-03        116.63    
 nebbfgs> Energy rose from     -3584.510643     to     -3581.693999     by      2.816643370     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.510643         0.000000000        -3581.693999         0.000000000    
 nebbfgs> Energy rose from     -3584.510643     to     -3584.372840     by     0.1378020613     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.510643         0.000000000        -3584.372840         0.000000000    
 nebbfgs> steps:    818    -170.6903863         5.382776064       54.72%  12.5             0.21968E-03        116.63    
 nebbfgs> Energy rose from     -3584.498112     to     -3581.872203     by      2.625908530     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.498112         0.000000000        -3581.872203         0.000000000    
 nebbfgs> Energy rose from     -3584.498112     to     -3584.369305     by     0.1288063850     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.498112         0.000000000        -3584.369305         0.000000000    
 nebbfgs> steps:    819    -170.6898316         5.381281909       54.71%  12.5             0.21541E-03        116.63    
 nebbfgs> Energy rose from     -3584.486465     to     -3582.004461     by      2.482004003     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.486465         0.000000000        -3582.004461         0.000000000    
 nebbfgs> Energy rose from     -3584.486465     to     -3584.355955     by     0.1305097750     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.486465         0.000000000        -3584.355955         0.000000000    
 nebbfgs> Increasing DNEB force constant to      120.1241706    
 nebbfgs> steps:    820    -170.6892604         5.372661564       54.70%  12.5             0.21562E-03        120.12    
 nebbfgs> Energy rose from     -3584.474469     to     -3582.183158     by      2.291310930     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.474469         0.000000000        -3582.183158         0.000000000    
 nebbfgs> Energy rose from     -3584.474469     to     -3584.346934     by     0.1275349181     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.474469         0.000000000        -3584.346934         0.000000000    
 nebbfgs> steps:    821    -170.6886967         5.522180007       54.69%  12.5             0.21338E-03        120.12    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.462630     to     -3583.649532     by     0.8130979310     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.462630         0.000000000        -3583.649532         0.000000000    
 nebbfgs> Energy rose from     -3584.462630     to     -3584.412021     by     0.5060924169E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.462630         0.000000000        -3584.412021         0.000000000    
 nebbfgs> steps:    822    -170.6884704         5.507425065       54.68%  12.5             0.90462E-04        120.12    
 nebbfgs> Energy rose from     -3584.457877     to     -3581.994298     by      2.463579630     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.457877         0.000000000        -3581.994298         0.000000000    
 nebbfgs> Energy rose from     -3584.457877     to     -3584.342803     by     0.1150748996     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.457877         0.000000000        -3584.342803         0.000000000    
 nebbfgs> steps:    823    -170.6879815         5.492084134       54.67%  12.5             0.19932E-03        120.12    
 nebbfgs> Energy rose from     -3584.447611     to     -3581.854779     by      2.592831797     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.447611         0.000000000        -3581.854779         0.000000000    
 nebbfgs> Energy rose from     -3584.447611     to     -3584.324563     by     0.1230481745     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.447611         0.000000000        -3584.324563         0.000000000    
 nebbfgs> steps:    824    -170.6874554         5.482827054       54.66%  12.5             0.21206E-03        120.12    
 nebbfgs> Energy rose from     -3584.436563     to     -3581.962262     by      2.474300978     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.436563         0.000000000        -3581.962262         0.000000000    
 nebbfgs> Energy rose from     -3584.436563     to     -3584.312976     by     0.1235869679     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.436563         0.000000000        -3584.312976         0.000000000    
 nebbfgs> Increasing DNEB force constant to      123.7278958    
 nebbfgs> steps:    825    -170.6869207         5.474506706       54.66%  12.5             0.21093E-03        123.73    
 writeprofile> NEB profile was saved to file "neb.EofS.825"
 nebbfgs> Energy rose from     -3584.425335     to     -3582.034549     by      2.390785783     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.425335         0.000000000        -3582.034549         0.000000000    
 nebbfgs> Energy rose from     -3584.425335     to     -3584.299404     by     0.1259314971     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.425335         0.000000000        -3584.299404         0.000000000    
 nebbfgs> steps:    826    -170.6863696         5.628349350       54.65%  12.5             0.21017E-03        123.73    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.413762     to     -3583.719730     by     0.6940317019     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.413762         0.000000000        -3583.719730         0.000000000    
 nebbfgs> Energy rose from     -3584.413762     to     -3584.365727     by     0.4803519813E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.413762         0.000000000        -3584.365727         0.000000000    
 nebbfgs> steps:    827    -170.6861510         5.619771483       54.64%  12.5             0.88177E-04        123.73    
 nebbfgs> Energy rose from     -3584.409170     to     -3582.128146     by      2.281024463     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.409170         0.000000000        -3582.128146         0.000000000    
 nebbfgs> Energy rose from     -3584.409170     to     -3584.293553     by     0.1156175636     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.409170         0.000000000        -3584.293553         0.000000000    
 nebbfgs> steps:    828    -170.6856485         5.620922461       54.64%  12.5             0.20739E-03        123.73    
 nebbfgs> Energy rose from     -3584.398618     to     -3582.280062     by      2.118556728     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.398618         0.000000000        -3582.280062         0.000000000    
 nebbfgs> Energy rose from     -3584.398618     to     -3584.283773     by     0.1148452573     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.398618         0.000000000        -3584.283773         0.000000000    
 nebbfgs> steps:    829    -170.6851421         5.599170162       54.63%  12.5             0.20521E-03        123.73    
 nebbfgs> Energy rose from     -3584.387984     to     -3582.390207     by      1.997776796     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.387984         0.000000000        -3582.390207         0.000000000    
 nebbfgs> Energy rose from     -3584.387984     to     -3584.275592     by     0.1123919987     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.387984         0.000000000        -3584.275592         0.000000000    
 nebbfgs> Increasing DNEB force constant to      127.4397326    
 nebbfgs> steps:    830    -170.6846421         5.583012465       54.62%  12.5             0.20386E-03        127.44    
 nebbfgs> Energy rose from     -3584.377485     to     -3582.373042     by      2.004442389     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.377485         0.000000000        -3582.373042         0.000000000    
 nebbfgs> Energy rose from     -3584.377485     to     -3584.266774     by     0.1107107368     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.377485         0.000000000        -3584.266774         0.000000000    
 nebbfgs> steps:    831    -170.6841510         5.748810050       54.61%  12.5             0.20288E-03        127.44    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.367171     to     -3583.278279     by      1.088891924     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.367171         0.000000000        -3583.278279         0.000000000    
 nebbfgs> Energy rose from     -3584.367171     to     -3584.303444     by     0.6372766332E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.367171         0.000000000        -3584.303444         0.000000000    
 nebbfgs> steps:    832    -170.6838684         5.762052457       54.61%  12.5             0.11862E-03        127.44    
 nebbfgs> Energy rose from     -3584.361237     to     -3582.579862     by      1.781374635     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.361237         0.000000000        -3582.579862         0.000000000    
 nebbfgs> Energy rose from     -3584.361237     to     -3584.261761     by     0.9947561288E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.361237         0.000000000        -3584.261761         0.000000000    
 nebbfgs> steps:    833    -170.6834285         5.761892331       54.60%  12.5             0.18042E-03        127.44    
 nebbfgs> Energy rose from     -3584.351999     to     -3582.404286     by      1.947713924     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.351999         0.000000000        -3582.404286         0.000000000    
 nebbfgs> Energy rose from     -3584.351999     to     -3584.240696     by     0.1113033903     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.351999         0.000000000        -3584.240696         0.000000000    
 nebbfgs> steps:    834    -170.6829310         5.748465530       54.59%  12.5             0.20245E-03        127.44    
 nebbfgs> Energy rose from     -3584.341550     to     -3582.339825     by      2.001725543     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.341550         0.000000000        -3582.339825         0.000000000    
 nebbfgs> Energy rose from     -3584.341550     to     -3584.233377     by     0.1081729240     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.341550         0.000000000        -3584.233377         0.000000000    
 nebbfgs> Increasing DNEB force constant to      131.2629246    
 nebbfgs> steps:    835    -170.6824512         5.751073804       54.59%  12.5             0.19919E-03        131.26    
 nebbfgs> Energy rose from     -3584.331476     to     -3582.573852     by      1.757623634     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.331476         0.000000000        -3582.573852         0.000000000    
 nebbfgs> Energy rose from     -3584.331476     to     -3584.223688     by     0.1077877105     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.331476         0.000000000        -3584.223688         0.000000000    
 nebbfgs> steps:    836    -170.6819620         5.907328220       54.58%  12.5             0.19860E-03        131.26    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.321202     to     -3583.634144     by     0.6870574727     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.321202         0.000000000        -3583.634144         0.000000000    
 nebbfgs> Energy rose from     -3584.321202     to     -3584.272533     by     0.4866817239E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.321202         0.000000000        -3584.272533         0.000000000    
 nebbfgs> steps:    837    -170.6817393         5.904138848       54.58%  12.5             0.93636E-04        131.26    
 nebbfgs> Energy rose from     -3584.316526     to     -3582.398301     by      1.918225039     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.316526         0.000000000        -3582.398301         0.000000000    
 nebbfgs> Energy rose from     -3584.316526     to     -3584.209050     by     0.1074759273     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.316526         0.000000000        -3584.209050         0.000000000    
 nebbfgs> steps:    838    -170.6812590         5.887850635       54.57%  12.5             0.20079E-03        131.26    
 nebbfgs> Energy rose from     -3584.306438     to     -3582.655593     by      1.650844963     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.306438         0.000000000        -3582.655593         0.000000000    
 nebbfgs> Energy rose from     -3584.306438     to     -3584.207528     by     0.9891016259E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.306438         0.000000000        -3584.207528         0.000000000    
 nebbfgs> steps:    839    -170.6808104         5.883900516       54.56%  12.5             0.19606E-03        131.26    
 nebbfgs> Energy rose from     -3584.297019     to     -3582.621342     by      1.675677121     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.297019         0.000000000        -3582.621342         0.000000000    
 nebbfgs> Energy rose from     -3584.297019     to     -3584.196950     by     0.1000695559     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.297019         0.000000000        -3584.196950         0.000000000    
 nebbfgs> Increasing DNEB force constant to      135.2008123    
 nebbfgs> steps:    840    -170.6803567         5.861429409       54.56%  12.5             0.19466E-03        135.20    
 nebbfgs> Energy rose from     -3584.287490     to     -3582.713650     by      1.573839961     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.287490         0.000000000        -3582.713650         0.000000000    
 nebbfgs> Energy rose from     -3584.287490     to     -3584.189809     by     0.9768093052E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.287490         0.000000000        -3584.189809         0.000000000    
 nebbfgs> steps:    841    -170.6799106         6.018017368       54.55%  12.5             0.19353E-03        135.20    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.278123     to     -3583.674981     by     0.6031420444     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.278123         0.000000000        -3583.674981         0.000000000    
 nebbfgs> Energy rose from     -3584.278123     to     -3584.235784     by     0.4233954829E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.278123         0.000000000        -3584.235784         0.000000000    
 nebbfgs> steps:    842    -170.6797171         6.004235656       54.55%  12.5             0.85786E-04        135.20    
 nebbfgs> Energy rose from     -3584.274060     to     -3582.570633     by      1.703426822     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.274060         0.000000000        -3582.570633         0.000000000    
 nebbfgs> Energy rose from     -3584.274060     to     -3584.177599     by     0.9646103068E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.274060         0.000000000        -3584.177599         0.000000000    
 nebbfgs> steps:    843    -170.6792830         5.981338012       54.54%  12.5             0.19509E-03        135.20    
 nebbfgs> Energy rose from     -3584.264943     to     -3582.690956     by      1.573987288     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.264943         0.000000000        -3582.690956         0.000000000    
 nebbfgs> Energy rose from     -3584.264943     to     -3584.171377     by     0.9356669725E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.264943         0.000000000        -3584.171377         0.000000000    
 nebbfgs> steps:    844    -170.6788577         5.962022828       54.54%  12.5             0.19345E-03        135.20    
 nebbfgs> Energy rose from     -3584.256012     to     -3582.615533     by      1.640479153     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.256012         0.000000000        -3582.615533         0.000000000    
 nebbfgs> Energy rose from     -3584.256012     to     -3584.166323     by     0.8968928339E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.256012         0.000000000        -3584.166323         0.000000000    
 nebbfgs> Increasing DNEB force constant to      139.2568367    
 nebbfgs> steps:    845    -170.6784563         5.936161750       54.53%  12.5             0.19115E-03        139.26    
 nebbfgs> Energy rose from     -3584.247582     to     -3582.723856     by      1.523726038     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.247582         0.000000000        -3582.723856         0.000000000    
 nebbfgs> Energy rose from     -3584.247582     to     -3584.157909     by     0.8967307800E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.247582         0.000000000        -3584.157909         0.000000000    
 nebbfgs> steps:    846    -170.6780492         6.091910868       54.53%  12.5             0.19040E-03        139.26    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.239034     to     -3583.719361     by     0.5196730870     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.239034         0.000000000        -3583.719361         0.000000000    
 nebbfgs> Energy rose from     -3584.239034     to     -3584.205587     by     0.3344726932E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.239034         0.000000000        -3584.205587         0.000000000    
 nebbfgs> steps:    847    -170.6778984         6.078501681       54.53%  12.5             0.76273E-04        139.26    
 nebbfgs> Energy rose from     -3584.235867     to     -3582.428506     by      1.807361496     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.235867         0.000000000        -3582.428506         0.000000000    
 nebbfgs> Energy rose from     -3584.235867     to     -3584.151841     by     0.8402597377E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.235867         0.000000000        -3584.151841         0.000000000    
 nebbfgs> steps:    848    -170.6775345         6.052238959       54.52%  12.5             0.18921E-03        139.26    
 nebbfgs> Energy rose from     -3584.228225     to     -3582.584188     by      1.644036823     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.228225         0.000000000        -3582.584188         0.000000000    
 nebbfgs> Energy rose from     -3584.228225     to     -3584.145597     by     0.8262835516E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.228225         0.000000000        -3584.145597         0.000000000    
 nebbfgs> steps:    849    -170.6771699         6.032010829       54.52%  12.5             0.18863E-03        139.26    
 nebbfgs> Energy rose from     -3584.220567     to     -3582.701162     by      1.519404971     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.220567         0.000000000        -3582.701162         0.000000000    
 nebbfgs> Energy rose from     -3584.220567     to     -3584.138068     by     0.8249892067E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.220567         0.000000000        -3584.138068         0.000000000    
 nebbfgs> Increasing DNEB force constant to      143.4345418    
 nebbfgs> steps:    850    -170.6767998         6.012568428       54.52%  12.5             0.18810E-03        143.43    
 writeprofile> NEB profile was saved to file "neb.EofS.850"
 nebbfgs> Energy rose from     -3584.212796     to     -3582.799829     by      1.412966625     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.212796         0.000000000        -3582.799829         0.000000000    
 nebbfgs> Energy rose from     -3584.212796     to     -3584.129092     by     0.8370371967E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.212796         0.000000000        -3584.129092         0.000000000    
 nebbfgs> steps:    851    -170.6764182         6.170512649       54.51%  12.5             0.18754E-03        143.43    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.204783     to     -3583.747728     by     0.4570548267     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.204783         0.000000000        -3583.747728         0.000000000    
 nebbfgs> Energy rose from     -3584.204783     to     -3584.172285     by     0.3249831908E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.204783         0.000000000        -3584.172285         0.000000000    
 nebbfgs> steps:    852    -170.6762693         6.161776717       54.51%  12.5             0.79350E-04        143.43    
 nebbfgs> Energy rose from     -3584.201655     to     -3582.683179     by      1.518475866     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.201655         0.000000000        -3582.683179         0.000000000    
 nebbfgs> Energy rose from     -3584.201655     to     -3584.122125     by     0.7952986936E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.201655         0.000000000        -3584.122125         0.000000000    
 nebbfgs> steps:    853    -170.6759138         6.139256276       54.51%  12.5             0.18864E-03        143.43    
 nebbfgs> Energy rose from     -3584.194191     to     -3582.849443     by      1.344747879     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.194191         0.000000000        -3582.849443         0.000000000    
 nebbfgs> Energy rose from     -3584.194191     to     -3584.116272     by     0.7791900264E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.194191         0.000000000        -3584.116272         0.000000000    
 nebbfgs> steps:    854    -170.6755585         6.117485804       54.51%  12.5             0.18725E-03        143.43    
 nebbfgs> Energy rose from     -3584.186728     to     -3582.840415     by      1.346313053     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.186728         0.000000000        -3582.840415         0.000000000    
 nebbfgs> Energy rose from     -3584.186728     to     -3584.108130     by     0.7859752385E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.186728         0.000000000        -3584.108130         0.000000000    
 nebbfgs> Increasing DNEB force constant to      147.7375781    
 nebbfgs> steps:    855    -170.6751999         6.089326069       54.50%  12.5             0.18581E-03        147.74    
 nebbfgs> Energy rose from     -3584.179198     to     -3582.912002     by      1.267196798     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.179198         0.000000000        -3582.912002         0.000000000    
 nebbfgs> Energy rose from     -3584.179198     to     -3584.101223     by     0.7797501149E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.179198         0.000000000        -3584.101223         0.000000000    
 nebbfgs> steps:    856    -170.6748406         6.247686743       54.50%  12.5             0.18542E-03        147.74    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.171653     to     -3583.765516     by     0.4061363830     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.171653         0.000000000        -3583.765516         0.000000000    
 nebbfgs> Energy rose from     -3584.171653     to     -3584.141056     by     0.3059708584E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.171653         0.000000000        -3584.141056         0.000000000    
 nebbfgs> steps:    857    -170.6746991         6.240057558       54.50%  12.5             0.79468E-04        147.74    
 nebbfgs> Energy rose from     -3584.168681     to     -3582.876767     by      1.291913911     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.168681         0.000000000        -3582.876767         0.000000000    
 nebbfgs> Energy rose from     -3584.168681     to     -3584.096008     by     0.7267247940E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.168681         0.000000000        -3584.096008         0.000000000    
 nebbfgs> steps:    858    -170.6743678         6.215493695       54.49%  12.5             0.18590E-03        147.74    
 nebbfgs> Energy rose from     -3584.161725     to     -3582.945865     by      1.215859802     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.161725         0.000000000        -3582.945865         0.000000000    
 nebbfgs> Energy rose from     -3584.161725     to     -3584.089807     by     0.7191771026E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.161725         0.000000000        -3584.089807         0.000000000    
 nebbfgs> steps:    859    -170.6740372         6.188487544       54.49%  12.5             0.18482E-03        147.74    
 nebbfgs> Energy rose from     -3584.154782     to     -3582.900472     by      1.254309296     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.154782         0.000000000        -3582.900472         0.000000000    
 nebbfgs> Energy rose from     -3584.154782     to     -3584.082118     by     0.7266380831E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.154782         0.000000000        -3584.082118         0.000000000    
 nebbfgs> Increasing DNEB force constant to      152.1697054    
 nebbfgs> steps:    860    -170.6737048         6.165611928       54.49%  12.5             0.18398E-03        152.17    
 nebbfgs> Energy rose from     -3584.147800     to     -3582.973561     by      1.174238957     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.147800         0.000000000        -3582.973561         0.000000000    
 nebbfgs> Energy rose from     -3584.147800     to     -3584.075119     by     0.7268108941E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.147800         0.000000000        -3584.075119         0.000000000    
 nebbfgs> steps:    861    -170.6733684         6.324261316       54.48%  12.5             0.18352E-03        152.17    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.140737     to     -3583.738911     by     0.4018260895     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.140737         0.000000000        -3583.738911         0.000000000    
 nebbfgs> Energy rose from     -3584.140737     to     -3584.113188     by     0.2754891723E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.140737         0.000000000        -3584.113188         0.000000000    
 nebbfgs> steps:    862    -170.6732428         6.322434865       54.48%  12.4             0.77641E-04        152.17    
 nebbfgs> Energy rose from     -3584.138099     to     -3582.861946     by      1.276153451     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.138099         0.000000000        -3582.861946         0.000000000    
 nebbfgs> Energy rose from     -3584.138099     to     -3584.072240     by     0.6585863034E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.138099         0.000000000        -3584.072240         0.000000000    
 nebbfgs> steps:    863    -170.6729466         6.313029559       54.48%  12.4             0.18472E-03        152.17    
 nebbfgs> Energy rose from     -3584.131879     to     -3582.935578     by      1.196300815     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.131879         0.000000000        -3582.935578         0.000000000    
 nebbfgs> Energy rose from     -3584.131879     to     -3584.065907     by     0.6597264557E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.131879         0.000000000        -3584.065907         0.000000000    
 nebbfgs> steps:    864    -170.6726457         6.298971136       54.47%  12.4             0.18438E-03        152.17    
 nebbfgs> Energy rose from     -3584.125560     to     -3582.947365     by      1.178195464     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.125560         0.000000000        -3582.947365         0.000000000    
 nebbfgs> Energy rose from     -3584.125560     to     -3584.058034     by     0.6752659729E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.125560         0.000000000        -3584.058034         0.000000000    
 nebbfgs> Increasing DNEB force constant to      156.7347966    
 nebbfgs> steps:    865    -170.6723358         6.281260965       54.47%  12.4             0.18397E-03        156.73    
 nebbfgs> Energy rose from     -3584.119052     to     -3582.941545     by      1.177507254     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.119052         0.000000000        -3582.941545         0.000000000    
 nebbfgs> Energy rose from     -3584.119052     to     -3584.048860     by     0.7019180464E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.119052         0.000000000        -3584.048860         0.000000000    
 nebbfgs> steps:    866    -170.6720120         6.448229800       54.46%  12.4             0.18340E-03        156.73    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.112252     to     -3583.783592     by     0.3286604281     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.112252         0.000000000        -3583.783592         0.000000000    
 nebbfgs> Energy rose from     -3584.112252     to     -3584.086379     by     0.2587287819E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.112252         0.000000000        -3584.086379         0.000000000    
 nebbfgs> steps:    867    -170.6718915         6.441500995       54.46%  12.4             0.76439E-04        156.73    
 nebbfgs> Energy rose from     -3584.109722     to     -3582.923398     by      1.186324454     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.109722         0.000000000        -3582.923398         0.000000000    
 nebbfgs> Energy rose from     -3584.109722     to     -3584.044694     by     0.6502847157E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.109722         0.000000000        -3584.044694         0.000000000    
 nebbfgs> steps:    868    -170.6715943         6.413900448       54.46%  12.4             0.18385E-03        156.73    
 nebbfgs> Energy rose from     -3584.103480     to     -3582.943018     by      1.160461659     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.103480         0.000000000        -3582.943018         0.000000000    
 nebbfgs> Energy rose from     -3584.103480     to     -3584.038005     by     0.6547417556E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.103480         0.000000000        -3584.038005         0.000000000    
 nebbfgs> steps:    869    -170.6712936         6.385934986       54.45%  12.4             0.18347E-03        156.73    
 nebbfgs> Energy rose from     -3584.097165     to     -3582.829234     by      1.267931235     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.097165         0.000000000        -3582.829234         0.000000000    
 nebbfgs> Energy rose from     -3584.097165     to     -3584.027728     by     0.6943693170E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.097165         0.000000000        -3584.027728         0.000000000    
 nebbfgs> Increasing DNEB force constant to      161.4368405    
 nebbfgs> steps:    870    -170.6709776         6.350996387       54.45%  12.4             0.18154E-03        161.44    
 nebbfgs> Energy rose from     -3584.090529     to     -3582.952472     by      1.138056199     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.090529         0.000000000        -3582.952472         0.000000000    
 nebbfgs> Energy rose from     -3584.090529     to     -3584.022211     by     0.6831773628E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.090529         0.000000000        -3584.022211         0.000000000    
 nebbfgs> steps:    871    -170.6706611         6.533922837       54.44%  12.4             0.18147E-03        161.44    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.083884     to     -3583.716666     by     0.3672177560     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.083884         0.000000000        -3583.716666         0.000000000    
 nebbfgs> Energy rose from     -3584.083884     to     -3584.055620     by     0.2826420252E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.083884         0.000000000        -3584.055620         0.000000000    
 nebbfgs> steps:    872    -170.6705300         6.540595754       54.44%  12.4             0.74271E-04        161.44    
 nebbfgs> Energy rose from     -3584.081129     to     -3582.742555     by      1.338573944     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.081129         0.000000000        -3582.742555         0.000000000    
 nebbfgs> Energy rose from     -3584.081129     to     -3584.009956     by     0.7117293416E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.081129         0.000000000        -3584.009956         0.000000000    
 nebbfgs> steps:    873    -170.6702074         6.553406939       54.44%  12.4             0.18090E-03        161.44    
 nebbfgs> Energy rose from     -3584.074356     to     -3582.749592     by      1.324763828     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.074356         0.000000000        -3582.749592         0.000000000    
 nebbfgs> Energy rose from     -3584.074356     to     -3584.002708     by     0.7164757354E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.074356         0.000000000        -3584.002708         0.000000000    
 nebbfgs> steps:    874    -170.6698815         6.564429109       54.43%  12.4             0.18077E-03        161.44    
 nebbfgs> Energy rose from     -3584.067512     to     -3582.748336     by      1.319176464     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.067512         0.000000000        -3582.748336         0.000000000    
 nebbfgs> Energy rose from     -3584.067512     to     -3583.995324     by     0.7218813970E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.067512         0.000000000        -3583.995324         0.000000000    
 nebbfgs> Increasing DNEB force constant to      166.2799457    
 nebbfgs> steps:    875    -170.6695523         6.574178769       54.43%  12.4             0.18063E-03        166.28    
 writeprofile> NEB profile was saved to file "neb.EofS.875"
 nebbfgs> Energy rose from     -3584.060599     to     -3582.744815     by      1.315783762     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.060599         0.000000000        -3582.744815         0.000000000    
 nebbfgs> Energy rose from     -3584.060599     to     -3583.987744     by     0.7285554487E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.060599         0.000000000        -3583.987744         0.000000000    
 nebbfgs> steps:    876    -170.6692193         6.780583084       54.43%  12.4             0.18059E-03        166.28    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.053606     to     -3583.690556     by     0.3630497787     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.053606         0.000000000        -3583.690556         0.000000000    
 nebbfgs> Energy rose from     -3584.053606     to     -3584.025471     by     0.2813468781E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.053606         0.000000000        -3584.025471         0.000000000    
 nebbfgs> steps:    877    -170.6690885         6.789498970       54.43%  12.4             0.74806E-04        166.28    
 nebbfgs> Energy rose from     -3584.050859     to     -3582.679250     by      1.371609656     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.050859         0.000000000        -3582.679250         0.000000000    
 nebbfgs> Energy rose from     -3584.050859     to     -3583.979163     by     0.7169658020E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.050859         0.000000000        -3583.979163         0.000000000    
 nebbfgs> steps:    878    -170.6687636         6.797292073       54.42%  12.4             0.18017E-03        166.28    
 nebbfgs> Energy rose from     -3584.044036     to     -3582.677887     by      1.366149632     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.044036         0.000000000        -3582.677887         0.000000000    
 nebbfgs> Energy rose from     -3584.044036     to     -3583.971951     by     0.7208478856E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.044036         0.000000000        -3583.971951         0.000000000    
 nebbfgs> steps:    879    -170.6684362         6.807812103       54.42%  12.4             0.18022E-03        166.28    
 nebbfgs> Energy rose from     -3584.037160     to     -3582.686229     by      1.350930529     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.037160         0.000000000        -3582.686229         0.000000000    
 nebbfgs> Energy rose from     -3584.037160     to     -3583.964507     by     0.7265296621E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.037160         0.000000000        -3583.964507         0.000000000    
 nebbfgs> Increasing DNEB force constant to      171.2683441    
 nebbfgs> steps:    880    -170.6681049         6.815491056       54.42%  12.4             0.17988E-03        171.27    
 nebbfgs> Energy rose from     -3584.030202     to     -3582.699802     by      1.330400106     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.030202         0.000000000        -3582.699802         0.000000000    
 nebbfgs> Energy rose from     -3584.030202     to     -3583.956814     by     0.7338822886E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.030202         0.000000000        -3583.956814         0.000000000    
 nebbfgs> steps:    881    -170.6677687         7.021828565       54.41%  12.4             0.17922E-03        171.27    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3584.023142     to     -3583.650936     by     0.3722055300     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.023142         0.000000000        -3583.650936         0.000000000    
 nebbfgs> Energy rose from     -3584.023142     to     -3583.993738     by     0.2940368394E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.023142         0.000000000        -3583.993738         0.000000000    
 nebbfgs> steps:    882    -170.6676316         7.026089636       54.41%  12.4             0.76177E-04        171.27    
 nebbfgs> Energy rose from     -3584.020263     to     -3582.616382     by      1.403880190     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.020263         0.000000000        -3582.616382         0.000000000    
 nebbfgs> Energy rose from     -3584.020263     to     -3583.947410     by     0.7285256730E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.020263         0.000000000        -3583.947410         0.000000000    
 nebbfgs> steps:    883    -170.6673011         7.028488231       54.41%  12.5             0.18044E-03        171.27    
 nebbfgs> Energy rose from     -3584.013324     to     -3582.640302     by      1.373021435     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.013324         0.000000000        -3582.640302         0.000000000    
 nebbfgs> Energy rose from     -3584.013324     to     -3583.940475     by     0.7284876347E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.013324         0.000000000        -3583.940475         0.000000000    
 nebbfgs> steps:    884    -170.6669692         7.029093806       54.40%  12.5             0.18021E-03        171.27    
 nebbfgs> Energy rose from     -3584.006353     to     -3582.668932     by      1.337420674     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.006353         0.000000000        -3582.668932         0.000000000    
 nebbfgs> Energy rose from     -3584.006353     to     -3583.934909     by     0.7144318785E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3584.006353         0.000000000        -3583.934909         0.000000000    
 nebbfgs> Increasing DNEB force constant to      176.4063944    
 nebbfgs> steps:    885    -170.6666431         7.022968916       54.40%  12.5             0.17982E-03        176.41    
 nebbfgs> Energy rose from     -3583.999505     to     -3582.679822     by      1.319683182     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.999505         0.000000000        -3582.679822         0.000000000    
 nebbfgs> Energy rose from     -3583.999505     to     -3583.928322     by     0.7118309577E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.999505         0.000000000        -3583.928322         0.000000000    
 nebbfgs> steps:    886    -170.6663175         7.221922994       54.39%  12.5             0.17918E-03        176.41    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.992668     to     -3583.438161     by     0.5545066911     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.992668         0.000000000        -3583.438161         0.000000000    
 nebbfgs> Energy rose from     -3583.992668     to     -3583.956426     by     0.3624180750E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.992668         0.000000000        -3583.956426         0.000000000    
 nebbfgs> steps:    887    -170.6661527         7.227075768       54.39%  12.5             0.90015E-04        176.41    
 nebbfgs> Energy rose from     -3583.989206     to     -3583.561969     by     0.4272370356     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.989206         0.000000000        -3583.561969         0.000000000    
 nebbfgs> Energy rose from     -3583.989206     to     -3583.956778     by     0.3242865616E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.989206         0.000000000        -3583.956778         0.000000000    
 nebbfgs> steps:    888    -170.6660022         7.224584319       54.39%  12.5             0.79645E-04        176.41    
 nebbfgs> Energy rose from     -3583.986046     to     -3582.984107     by      1.001938947     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.986046         0.000000000        -3582.984107         0.000000000    
 nebbfgs> Energy rose from     -3583.986046     to     -3583.925195     by     0.6085098305E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.986046         0.000000000        -3583.925195         0.000000000    
 nebbfgs> steps:    889    -170.6657237         7.198935674       54.38%  12.5             0.14374E-03        176.41    
 nebbfgs> Energy rose from     -3583.980198     to     -3582.564032     by      1.416166545     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.980198         0.000000000        -3582.564032         0.000000000    
 nebbfgs> Energy rose from     -3583.980198     to     -3583.908042     by     0.7215608363E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.980198         0.000000000        -3583.908042         0.000000000    
 nebbfgs> Increasing DNEB force constant to      181.6985862    
 nebbfgs> steps:    890    -170.6653973         7.179583408       54.38%  12.5             0.17517E-03        181.70    
 nebbfgs> Energy rose from     -3583.973344     to     -3582.665011     by      1.308332545     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.973344         0.000000000        -3582.665011         0.000000000    
 nebbfgs> Energy rose from     -3583.973344     to     -3583.902340     by     0.7100327188E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.973344         0.000000000        -3583.902340         0.000000000    
 nebbfgs> steps:    891    -170.6650715         7.356701723       54.37%  12.5             0.17390E-03        181.70    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.966501     to     -3583.388461     by     0.5780405842     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.966501         0.000000000        -3583.388461         0.000000000    
 nebbfgs> Energy rose from     -3583.966501     to     -3583.930200     by     0.3630188799E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.966501         0.000000000        -3583.930200         0.000000000    
 nebbfgs> steps:    892    -170.6649075         7.335673759       54.37%  12.5             0.84035E-04        181.70    
 nebbfgs> Energy rose from     -3583.963058     to     -3583.352959     by     0.6100985447     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.963058         0.000000000        -3583.352959         0.000000000    
 nebbfgs> Energy rose from     -3583.963058     to     -3583.922037     by     0.4102109785E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.963058         0.000000000        -3583.922037         0.000000000    
 nebbfgs> steps:    893    -170.6647197         7.308730741       54.37%  12.5             0.93665E-04        181.70    
 nebbfgs> Energy rose from     -3583.959114     to     -3582.498416     by      1.460697839     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.959114         0.000000000        -3582.498416         0.000000000    
 nebbfgs> Energy rose from     -3583.959114     to     -3583.883612     by     0.7550200594E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.959114         0.000000000        -3583.883612         0.000000000    
 nebbfgs> steps:    894    -170.6643763         7.274182992       54.37%  12.5             0.17168E-03        181.70    
 nebbfgs> Energy rose from     -3583.951903     to     -3582.526040     by      1.425863645     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.951903         0.000000000        -3582.526040         0.000000000    
 nebbfgs> Energy rose from     -3583.951903     to     -3583.877320     by     0.7458344555E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.951903         0.000000000        -3583.877320         0.000000000    
 nebbfgs> Increasing DNEB force constant to      187.1495438    
 nebbfgs> steps:    895    -170.6640359         7.248304263       54.36%  12.5             0.17078E-03        187.15    
 nebbfgs> Energy rose from     -3583.944754     to     -3582.605752     by      1.339002265     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.944754         0.000000000        -3582.605752         0.000000000    
 nebbfgs> Energy rose from     -3583.944754     to     -3583.871292     by     0.7346165661E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.944754         0.000000000        -3583.871292         0.000000000    
 nebbfgs> steps:    896    -170.6636971         7.442958168       54.36%  12.5             0.17014E-03        187.15    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.937640     to     -3583.276418     by     0.6612219897     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.937640         0.000000000        -3583.276418         0.000000000    
 nebbfgs> Energy rose from     -3583.937640     to     -3583.898062     by     0.3957771164E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.937640         0.000000000        -3583.898062         0.000000000    
 nebbfgs> steps:    897    -170.6635194         7.443428266       54.36%  12.5             0.89595E-04        187.15    
 nebbfgs> Energy rose from     -3583.933906     to     -3583.421119     by     0.5127876756     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.933906         0.000000000        -3583.421119         0.000000000    
 nebbfgs> Energy rose from     -3583.933906     to     -3583.900002     by     0.3390396411E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.933906         0.000000000        -3583.900002         0.000000000    
 nebbfgs> steps:    898    -170.6633649         7.451772902       54.36%  12.5             0.77260E-04        187.15    
 nebbfgs> Energy rose from     -3583.930663     to     -3582.494241     by      1.436422359     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.930663         0.000000000        -3582.494241         0.000000000    
 nebbfgs> Energy rose from     -3583.930663     to     -3583.861731     by     0.6893269951E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.930663         0.000000000        -3583.861731         0.000000000    
 nebbfgs> steps:    899    -170.6630603         7.472488525       54.36%  12.4             0.14941E-03        187.15    
 nebbfgs> Energy rose from     -3583.924267     to     -3582.001578     by      1.922688559     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.924267         0.000000000        -3582.001578         0.000000000    
 nebbfgs> Energy rose from     -3583.924267     to     -3583.841438     by     0.8282924195E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.924267         0.000000000        -3583.841438         0.000000000    
 nebbfgs> Increasing DNEB force constant to      192.7640301    
 nebbfgs> steps:    900    -170.6626974         7.498806036       54.37%  12.4             0.17380E-03        192.76    
 rwg> NEB coordinates were saved to xyz file "neb.900.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.900"
 nebbfgs> Energy rose from     -3583.916645     to     -3581.961546     by      1.955098506     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.916645         0.000000000        -3581.961546         0.000000000    
 nebbfgs> Energy rose from     -3583.916645     to     -3583.832054     by     0.8459102223E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.916645         0.000000000        -3583.832054         0.000000000    
 nebbfgs> steps:    901    -170.6623264         7.748498615       54.37%  12.4             0.17399E-03        192.76    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.908855     to     -3583.513271     by     0.3955835366     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.908855         0.000000000        -3583.513271         0.000000000    
 nebbfgs> Energy rose from     -3583.908855     to     -3583.879237     by     0.2961791263E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.908855         0.000000000        -3583.879237         0.000000000    
 nebbfgs> steps:    902    -170.6621893         7.742471687       54.37%  12.4             0.65812E-04        192.76    
 nebbfgs> Energy rose from     -3583.905975     to     -3582.244256     by      1.661718802     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.905975         0.000000000        -3582.244256         0.000000000    
 nebbfgs> Energy rose from     -3583.905975     to     -3583.826696     by     0.7927904849E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.905975         0.000000000        -3583.826696         0.000000000    
 nebbfgs> steps:    903    -170.6618316         7.755869739       54.37%  12.4             0.17172E-03        192.76    
 nebbfgs> Energy rose from     -3583.898464     to     -3582.280038     by      1.618425673     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.898464         0.000000000        -3582.280038         0.000000000    
 nebbfgs> Energy rose from     -3583.898464     to     -3583.817779     by     0.8068502647E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.898464         0.000000000        -3583.817779         0.000000000    
 nebbfgs> steps:    904    -170.6614656         7.729609713       54.37%  12.4             0.17067E-03        192.76    
 nebbfgs> Energy rose from     -3583.890777     to     -3582.337216     by      1.553560441     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.890777         0.000000000        -3582.337216         0.000000000    
 nebbfgs> Energy rose from     -3583.890777     to     -3583.810836     by     0.7994075547E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.890777         0.000000000        -3583.810836         0.000000000    
 nebbfgs> Increasing DNEB force constant to      198.5469510    
 nebbfgs> steps:    905    -170.6611007         7.720700004       54.37%  12.4             0.16972E-03        198.55    
 nebbfgs> Energy rose from     -3583.883115     to     -3582.377157     by      1.505958022     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.883115         0.000000000        -3582.377157         0.000000000    
 nebbfgs> Energy rose from     -3583.883115     to     -3583.803696     by     0.7941871384E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.883115         0.000000000        -3583.803696         0.000000000    
 nebbfgs> steps:    906    -170.6607365         7.929496457       54.37%  12.4             0.16910E-03        198.55    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.875467     to     -3583.324247     by     0.5512199358     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.875467         0.000000000        -3583.324247         0.000000000    
 nebbfgs> Energy rose from     -3583.875467     to     -3583.838321     by     0.3714591513E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.875467         0.000000000        -3583.838321         0.000000000    
 nebbfgs> steps:    907    -170.6605666         7.929257554       54.37%  12.4             0.79845E-04        198.55    
 nebbfgs> Energy rose from     -3583.871899     to     -3582.424540     by      1.447359056     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.871899         0.000000000        -3582.424540         0.000000000    
 nebbfgs> Energy rose from     -3583.871899     to     -3583.796422     by     0.7547655663E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.871899         0.000000000        -3583.796422         0.000000000    
 nebbfgs> steps:    908    -170.6602242         7.925433325       54.37%  12.4             0.15959E-03        198.55    
 nebbfgs> Energy rose from     -3583.864708     to     -3582.321410     by      1.543298585     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.864708         0.000000000        -3582.321410         0.000000000    
 nebbfgs> Energy rose from     -3583.864708     to     -3583.784587     by     0.8012139731E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.864708         0.000000000        -3583.784587         0.000000000    
 nebbfgs> steps:    909    -170.6598582         7.913354502       54.37%  12.4             0.16939E-03        198.55    
 nebbfgs> Energy rose from     -3583.857022     to     -3582.366612     by      1.490409868     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.857022         0.000000000        -3582.366612         0.000000000    
 nebbfgs> Energy rose from     -3583.857022     to     -3583.777833     by     0.7918901073E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.857022         0.000000000        -3583.777833         0.000000000    
 nebbfgs> Increasing DNEB force constant to      204.5033596    
 nebbfgs> steps:    910    -170.6594952         7.906929253       54.37%  12.4             0.16847E-03        204.50    
 nebbfgs> Energy rose from     -3583.849399     to     -3582.369281     by      1.480117298     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.849399         0.000000000        -3582.369281         0.000000000    
 nebbfgs> Energy rose from     -3583.849399     to     -3583.769949     by     0.7945008207E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.849399         0.000000000        -3583.769949         0.000000000    
 nebbfgs> steps:    911    -170.6591305         8.137201801       54.36%  12.4             0.16848E-03        204.50    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.841741     to     -3583.157900     by     0.6838412962     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.841741         0.000000000        -3583.157900         0.000000000    
 nebbfgs> Energy rose from     -3583.841741     to     -3583.798793     by     0.4294807708E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.841741         0.000000000        -3583.798793         0.000000000    
 nebbfgs> steps:    912    -170.6589356         8.156730078       54.36%  12.4             0.92016E-04        204.50    
 nebbfgs> Energy rose from     -3583.837648     to     -3583.234636     by     0.6030115149     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.837648         0.000000000        -3583.234636         0.000000000    
 nebbfgs> Energy rose from     -3583.837648     to     -3583.795040     by     0.4260787838E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.837648         0.000000000        -3583.795040         0.000000000    
 nebbfgs> steps:    913    -170.6587387         8.167445938       54.36%  12.4             0.90469E-04        204.50    
 nebbfgs> Energy rose from     -3583.833512     to     -3582.171973     by      1.661538450     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.833512         0.000000000        -3582.171973         0.000000000    
 nebbfgs> Energy rose from     -3583.833512     to     -3583.751215     by     0.8229653500E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.833512         0.000000000        -3583.751215         0.000000000    
 nebbfgs> steps:    914    -170.6583661         8.175063871       54.36%  12.4             0.16716E-03        204.50    
 nebbfgs> Energy rose from     -3583.825688     to     -3582.121595     by      1.704092624     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.825688         0.000000000        -3582.121595         0.000000000    
 nebbfgs> Energy rose from     -3583.825688     to     -3583.741764     by     0.8392345808E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.825688         0.000000000        -3583.741764         0.000000000    
 nebbfgs> Increasing DNEB force constant to      210.6384603    
 nebbfgs> steps:    915    -170.6579872         8.183996726       54.36%  12.4             0.16693E-03        210.64    
 nebbfgs> Energy rose from     -3583.817732     to     -3582.034782     by      1.782949513     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.817732         0.000000000        -3582.034782         0.000000000    
 nebbfgs> Energy rose from     -3583.817732     to     -3583.731667     by     0.8606439872E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.817732         0.000000000        -3583.731667         0.000000000    
 nebbfgs> steps:    916    -170.6576010         8.433936863       54.36%  12.4             0.16710E-03        210.64    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.809621     to     -3583.421340     by     0.3882809182     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.809621         0.000000000        -3583.421340         0.000000000    
 nebbfgs> Energy rose from     -3583.809621     to     -3583.777698     by     0.3192267863E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.809621         0.000000000        -3583.777698         0.000000000    
 nebbfgs> steps:    917    -170.6574513         8.428342592       54.36%  12.4             0.66143E-04        210.64    
 nebbfgs> Energy rose from     -3583.806478     to     -3582.304727     by      1.501751200     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.806478         0.000000000        -3582.304727         0.000000000    
 nebbfgs> Energy rose from     -3583.806478     to     -3583.728061     by     0.7841709316E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.806478         0.000000000        -3583.728061         0.000000000    
 nebbfgs> steps:    918    -170.6570934         8.430644560       54.36%  12.4             0.16619E-03        210.64    
 nebbfgs> Energy rose from     -3583.798962     to     -3582.344966     by      1.453995868     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.798962         0.000000000        -3582.344966         0.000000000    
 nebbfgs> Energy rose from     -3583.798962     to     -3583.720693     by     0.7826908903E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.798962         0.000000000        -3583.720693         0.000000000    
 nebbfgs> steps:    919    -170.6567343         8.427434122       54.36%  12.4             0.16629E-03        210.64    
 nebbfgs> Energy rose from     -3583.791420     to     -3582.376405     by      1.415014738     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.791420         0.000000000        -3582.376405         0.000000000    
 nebbfgs> Energy rose from     -3583.791420     to     -3583.714048     by     0.7737175329E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.791420         0.000000000        -3583.714048         0.000000000    
 nebbfgs> Increasing DNEB force constant to      216.9576141    
 nebbfgs> steps:    920    -170.6563791         8.405075262       54.36%  12.4             0.16677E-03        216.96    
 nebbfgs> Energy rose from     -3583.783960     to     -3582.425435     by      1.358525028     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.783960         0.000000000        -3582.425435         0.000000000    
 nebbfgs> Energy rose from     -3583.783960     to     -3583.708603     by     0.7535676952E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.783960         0.000000000        -3583.708603         0.000000000    
 nebbfgs> steps:    921    -170.6560321         8.658547334       54.36%  12.4             0.16669E-03        216.96    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.776675     to     -3583.389367     by     0.3873077605     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.776675         0.000000000        -3583.389367         0.000000000    
 nebbfgs> Energy rose from     -3583.776675     to     -3583.746491     by     0.3018379215E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.776675         0.000000000        -3583.746491         0.000000000    
 nebbfgs> steps:    922    -170.6558914         8.677515405       54.36%  12.4             0.69395E-04        216.96    
 nebbfgs> Energy rose from     -3583.773720     to     -3582.369289     by      1.404430594     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.773720         0.000000000        -3582.369289         0.000000000    
 nebbfgs> Energy rose from     -3583.773720     to     -3583.699718     by     0.7400177252E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.773720         0.000000000        -3583.699718         0.000000000    
 nebbfgs> steps:    923    -170.6555520         8.691673295       54.36%  12.4             0.16579E-03        216.96    
 nebbfgs> Energy rose from     -3583.766591     to     -3582.409611     by      1.356979791     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.766591         0.000000000        -3582.409611         0.000000000    
 nebbfgs> Energy rose from     -3583.766591     to     -3583.693508     by     0.7308284637E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.766591         0.000000000        -3583.693508         0.000000000    
 nebbfgs> steps:    924    -170.6552166         8.684132169       54.36%  12.4             0.16621E-03        216.96    
 nebbfgs> Energy rose from     -3583.759549     to     -3582.417647     by      1.341902019     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.759549         0.000000000        -3582.417647         0.000000000    
 nebbfgs> Energy rose from     -3583.759549     to     -3583.688503     by     0.7104622237E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.759549         0.000000000        -3583.688503         0.000000000    
 nebbfgs> Increasing DNEB force constant to      223.4663426    
 nebbfgs> steps:    925    -170.6548923         8.690411296       54.36%  12.4             0.16657E-03        223.47    
 writeprofile> NEB profile was saved to file "neb.EofS.925"
 nebbfgs> Energy rose from     -3583.752738     to     -3582.471112     by      1.281626044     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.752738         0.000000000        -3582.471112         0.000000000    
 nebbfgs> Energy rose from     -3583.752738     to     -3583.682043     by     0.7069475909E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.752738         0.000000000        -3583.682043         0.000000000    
 nebbfgs> steps:    926    -170.6545672         8.945077175       54.35%  12.4             0.16665E-03        223.47    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.745911     to     -3583.402110     by     0.3438008274     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.745911         0.000000000        -3583.402110         0.000000000    
 nebbfgs> Energy rose from     -3583.745911     to     -3583.717934     by     0.2797666497E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.745911         0.000000000        -3583.717934         0.000000000    
 nebbfgs> steps:    927    -170.6544362         8.948300622       54.35%  12.4             0.66545E-04        223.47    
 nebbfgs> Energy rose from     -3583.743159     to     -3582.390609     by      1.352550144     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.743159         0.000000000        -3582.390609         0.000000000    
 nebbfgs> Energy rose from     -3583.743159     to     -3583.671934     by     0.7122573477E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.743159         0.000000000        -3583.671934         0.000000000    
 nebbfgs> steps:    928    -170.6541106         8.939616179       54.35%  12.4             0.16585E-03        223.47    
 nebbfgs> Energy rose from     -3583.736323     to     -3582.462380     by      1.273943119     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.736323         0.000000000        -3582.462380         0.000000000    
 nebbfgs> Energy rose from     -3583.736323     to     -3583.667972     by     0.6835053501E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.736323         0.000000000        -3583.667972         0.000000000    
 nebbfgs> steps:    929    -170.6537985         8.928087185       54.35%  12.4             0.16650E-03        223.47    
 nebbfgs> Energy rose from     -3583.729769     to     -3582.495457     by      1.234311664     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.729769         0.000000000        -3582.495457         0.000000000    
 nebbfgs> Energy rose from     -3583.729769     to     -3583.662837     by     0.6693183711E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.729769         0.000000000        -3583.662837         0.000000000    
 nebbfgs> Increasing DNEB force constant to      230.1703329    
 nebbfgs> steps:    930    -170.6534922         8.925628099       54.35%  12.4             0.16664E-03        230.17    
 nebbfgs> Energy rose from     -3583.723337     to     -3582.514185     by      1.209152216     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.723337         0.000000000        -3582.514185         0.000000000    
 nebbfgs> Energy rose from     -3583.723337     to     -3583.657372     by     0.6596500909E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.723337         0.000000000        -3583.657372         0.000000000    
 nebbfgs> steps:    931    -170.6531905         9.184606524       54.35%  12.4             0.16706E-03        230.17    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.717001     to     -3583.326543     by     0.3904573330     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.717001         0.000000000        -3583.326543         0.000000000    
 nebbfgs> Energy rose from     -3583.717001     to     -3583.689318     by     0.2768293180E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.717001         0.000000000        -3583.689318         0.000000000    
 nebbfgs> steps:    932    -170.6530632         9.199624593       54.35%  12.4             0.70860E-04        230.17    
 nebbfgs> Energy rose from     -3583.714326     to     -3582.372515     by      1.341811250     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.714326         0.000000000        -3582.372515         0.000000000    
 nebbfgs> Energy rose from     -3583.714326     to     -3583.647642     by     0.6668383320E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.714326         0.000000000        -3583.647642         0.000000000    
 nebbfgs> steps:    933    -170.6527616         9.231714942       54.35%  12.4             0.16565E-03        230.17    
 nebbfgs> Energy rose from     -3583.707994     to     -3582.391729     by      1.316265342     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.707994         0.000000000        -3582.391729         0.000000000    
 nebbfgs> Energy rose from     -3583.707994     to     -3583.640651     by     0.6734339949E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.707994         0.000000000        -3583.640651         0.000000000    
 nebbfgs> steps:    934    -170.6524558         9.253028062       54.35%  12.4             0.16574E-03        230.17    
 nebbfgs> Energy rose from     -3583.701573     to     -3582.390204     by      1.311369124     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.701573         0.000000000        -3582.390204         0.000000000    
 nebbfgs> Energy rose from     -3583.701573     to     -3583.633640     by     0.6793270101E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.701573         0.000000000        -3583.633640         0.000000000    
 nebbfgs> Increasing DNEB force constant to      237.0754428    
 nebbfgs> steps:    935    -170.6521473         9.270926359       54.35%  12.4             0.16607E-03        237.08    
 nebbfgs> Energy rose from     -3583.695093     to     -3582.381156     by      1.313937170     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.695093         0.000000000        -3582.381156         0.000000000    
 nebbfgs> Energy rose from     -3583.695093     to     -3583.626425     by     0.6866819902E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.695093         0.000000000        -3583.626425         0.000000000    
 nebbfgs> steps:    936    -170.6518354         9.564490895       54.35%  12.4             0.16651E-03        237.08    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.688544     to     -3583.382965     by     0.3055785261     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.688544         0.000000000        -3583.382965         0.000000000    
 nebbfgs> Energy rose from     -3583.688544     to     -3583.663856     by     0.2468794731E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.688544         0.000000000        -3583.663856         0.000000000    
 nebbfgs> steps:    937    -170.6517200         9.567091089       54.35%  12.4             0.62706E-04        237.08    
 nebbfgs> Energy rose from     -3583.686120     to     -3582.388813     by      1.297306945     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.686120         0.000000000        -3582.388813         0.000000000    
 nebbfgs> Energy rose from     -3583.686120     to     -3583.619380     by     0.6674041861E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.686120         0.000000000        -3583.619380         0.000000000    
 nebbfgs> steps:    938    -170.6514172         9.576375825       54.35%  12.4             0.16581E-03        237.08    
 nebbfgs> Energy rose from     -3583.679762     to     -3582.397543     by      1.282218205     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.679762         0.000000000        -3582.397543         0.000000000    
 nebbfgs> Energy rose from     -3583.679762     to     -3583.613033     by     0.6672908617E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.679762         0.000000000        -3583.613033         0.000000000    
 nebbfgs> steps:    939    -170.6511149         9.579437699       54.35%  12.4             0.16649E-03        237.08    
 nebbfgs> Energy rose from     -3583.673413     to     -3582.412080     by      1.261333025     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.673413         0.000000000        -3582.412080         0.000000000    
 nebbfgs> Energy rose from     -3583.673413     to     -3583.606746     by     0.6666784017E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.673413         0.000000000        -3583.606746         0.000000000    
 nebbfgs> Increasing DNEB force constant to      244.1877061    
 nebbfgs> steps:    940    -170.6508124         9.579162156       54.35%  12.4             0.16689E-03        244.19    
 nebbfgs> Energy rose from     -3583.667060     to     -3582.423337     by      1.243723560     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.667060         0.000000000        -3582.423337         0.000000000    
 nebbfgs> Energy rose from     -3583.667060     to     -3583.600714     by     0.6634624095E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.667060         0.000000000        -3583.600714         0.000000000    
 nebbfgs> steps:    941    -170.6505115         9.871502429       54.35%  12.4             0.16759E-03        244.19    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.660741     to     -3583.259021     by     0.4017208069     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.660741         0.000000000        -3583.259021         0.000000000    
 nebbfgs> Energy rose from     -3583.660741     to     -3583.634062     by     0.2667946357E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.660741         0.000000000        -3583.634062         0.000000000    
 nebbfgs> steps:    942    -170.6503901         9.886406444       54.35%  12.4             0.68686E-04        244.19    
 nebbfgs> Energy rose from     -3583.658193     to     -3582.239626     by      1.418567368     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.658193         0.000000000        -3582.239626         0.000000000    
 nebbfgs> Energy rose from     -3583.658193     to     -3583.591123     by     0.6706970203E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.658193         0.000000000        -3583.591123         0.000000000    
 nebbfgs> steps:    943    -170.6500915         9.912863540       54.36%  12.4             0.16572E-03        244.19    
 nebbfgs> Energy rose from     -3583.651921     to     -3582.295473     by      1.356447713     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.651921         0.000000000        -3582.295473         0.000000000    
 nebbfgs> Energy rose from     -3583.651921     to     -3583.584515     by     0.6740549704E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.651921         0.000000000        -3583.584515         0.000000000    
 nebbfgs> steps:    944    -170.6497885         9.933738336       54.36%  12.4             0.16581E-03        244.19    
 nebbfgs> Energy rose from     -3583.645559     to     -3582.304157     by      1.341401810     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.645559         0.000000000        -3582.304157         0.000000000    
 nebbfgs> Energy rose from     -3583.645559     to     -3583.577183     by     0.6837637258E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.645559         0.000000000        -3583.577183         0.000000000    
 nebbfgs> Increasing DNEB force constant to      251.5133373    
 nebbfgs> steps:    945    -170.6494808         9.950489168       54.36%  12.4             0.16643E-03        251.51    
 nebbfgs> Energy rose from     -3583.639097     to     -3582.298678     by      1.340418802     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.639097         0.000000000        -3582.298678         0.000000000    
 nebbfgs> Energy rose from     -3583.639097     to     -3583.569508     by     0.6958868436E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.639097         0.000000000        -3583.569508         0.000000000    
 nebbfgs> steps:    946    -170.6491675         10.26195604       54.36%  12.4             0.16729E-03        251.51    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.632518     to     -3583.307834     by     0.3246837042     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.632518         0.000000000        -3583.307834         0.000000000    
 nebbfgs> Energy rose from     -3583.632518     to     -3583.606916     by     0.2560167816E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.632518         0.000000000        -3583.606916         0.000000000    
 nebbfgs> steps:    947    -170.6490483         10.26669884       54.36%  12.4             0.64595E-04        251.51    
 nebbfgs> Energy rose from     -3583.630013     to     -3582.326774     by      1.303239666     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.630013         0.000000000        -3582.326774         0.000000000    
 nebbfgs> Energy rose from     -3583.630013     to     -3583.561981     by     0.6803181349E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.630013         0.000000000        -3583.561981         0.000000000    
 nebbfgs> steps:    948    -170.6487415         10.26661422       54.36%  12.4             0.16670E-03        251.51    
 nebbfgs> Energy rose from     -3583.623572     to     -3582.340940     by      1.282632453     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.623572         0.000000000        -3582.340940         0.000000000    
 nebbfgs> Energy rose from     -3583.623572     to     -3583.556503     by     0.6706860945E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.623572         0.000000000        -3583.556503         0.000000000    
 nebbfgs> steps:    949    -170.6484414         10.27559852       54.36%  12.4             0.16901E-03        251.51    
 nebbfgs> Energy rose from     -3583.617269     to     -3582.378514     by      1.238755362     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.617269         0.000000000        -3582.378514         0.000000000    
 nebbfgs> Energy rose from     -3583.617269     to     -3583.549873     by     0.6739592412E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.617269         0.000000000        -3583.549873         0.000000000    
 nebbfgs> Increasing DNEB force constant to      259.0587374    
 nebbfgs> steps:    950    -170.6481372         10.27916109       54.37%  12.4             0.16884E-03        259.06    
 writeprofile> NEB profile was saved to file "neb.EofS.950"
 nebbfgs> Energy rose from     -3583.610882     to     -3582.378853     by      1.232028678     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.610882         0.000000000        -3582.378853         0.000000000    
 nebbfgs> Energy rose from     -3583.610882     to     -3583.542898     by     0.6798461012E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.610882         0.000000000        -3583.542898         0.000000000    
 nebbfgs> steps:    951    -170.6478306         10.58897376       54.37%  12.4             0.17006E-03        259.06    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.604444     to     -3583.297396     by     0.3070473367     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.604444         0.000000000        -3583.297396         0.000000000    
 nebbfgs> Energy rose from     -3583.604444     to     -3583.580614     by     0.2383005048E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.604444         0.000000000        -3583.580614         0.000000000    
 nebbfgs> steps:    952    -170.6477201         10.59191772       54.37%  12.4             0.63594E-04        259.06    
 nebbfgs> Energy rose from     -3583.602121     to     -3582.393061     by      1.209060213     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.602121         0.000000000        -3582.393061         0.000000000    
 nebbfgs> Energy rose from     -3583.602121     to     -3583.536449     by     0.6567203890E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.602121         0.000000000        -3583.536449         0.000000000    
 nebbfgs> steps:    953    -170.6474243         10.59638868       54.37%  12.4             0.16909E-03        259.06    
 nebbfgs> Energy rose from     -3583.595911     to     -3582.410741     by      1.185170414     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.595911         0.000000000        -3582.410741         0.000000000    
 nebbfgs> Energy rose from     -3583.595911     to     -3583.530128     by     0.6578363310E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.595911         0.000000000        -3583.530128         0.000000000    
 nebbfgs> steps:    954    -170.6471277         10.59459505       54.37%  12.4             0.16975E-03        259.06    
 nebbfgs> Energy rose from     -3583.589681     to     -3582.439195     by      1.150485630     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.589681         0.000000000        -3582.439195         0.000000000    
 nebbfgs> Energy rose from     -3583.589681     to     -3583.525322     by     0.6435896575E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.589681         0.000000000        -3583.525322         0.000000000    
 nebbfgs> Increasing DNEB force constant to      266.8304995    
 nebbfgs> steps:    955    -170.6468380         10.59833813       54.38%  12.4             0.17125E-03        266.83    
 nebbfgs> Energy rose from     -3583.583598     to     -3582.445072     by      1.138526089     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.583598         0.000000000        -3582.445072         0.000000000    
 nebbfgs> Energy rose from     -3583.583598     to     -3583.519076     by     0.6452171533E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.583598         0.000000000        -3583.519076         0.000000000    
 nebbfgs> steps:    956    -170.6465471         10.91953028       54.38%  12.4             0.17170E-03        266.83    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.577489     to     -3583.308947     by     0.2685418926     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.577489         0.000000000        -3583.308947         0.000000000    
 nebbfgs> Energy rose from     -3583.577489     to     -3583.555763     by     0.2172587765E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.577489         0.000000000        -3583.555763         0.000000000    
 nebbfgs> steps:    957    -170.6464458         10.92241450       54.38%  12.4             0.62403E-04        266.83    
 nebbfgs> Energy rose from     -3583.575362     to     -3582.493739     by      1.081622399     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.575362         0.000000000        -3582.493739         0.000000000    
 nebbfgs> Energy rose from     -3583.575362     to     -3583.513898     by     0.6146371469E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.575362         0.000000000        -3583.513898         0.000000000    
 nebbfgs> steps:    958    -170.6461683         10.92297376       54.38%  12.4             0.17045E-03        266.83    
 nebbfgs> Energy rose from     -3583.569534     to     -3582.530514     by      1.039019692     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.569534         0.000000000        -3582.530514         0.000000000    
 nebbfgs> Energy rose from     -3583.569534     to     -3583.509828     by     0.5970593354E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.569534         0.000000000        -3583.509828         0.000000000    
 nebbfgs> steps:    959    -170.6458992         10.92428513       54.38%  12.4             0.17207E-03        266.83    
 nebbfgs> Energy rose from     -3583.563883     to     -3582.538845     by      1.025037458     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.563883         0.000000000        -3582.538845         0.000000000    
 nebbfgs> Energy rose from     -3583.563883     to     -3583.504246     by     0.5963698963E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.563883         0.000000000        -3583.504246         0.000000000    
 nebbfgs> Increasing DNEB force constant to      274.8354145    
 nebbfgs> steps:    960    -170.6456298         10.92625846       54.39%  12.4             0.17241E-03        274.84    
 nebbfgs> Energy rose from     -3583.558227     to     -3582.532871     by      1.025355765     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.558227         0.000000000        -3582.532871         0.000000000    
 nebbfgs> Energy rose from     -3583.558227     to     -3583.498551     by     0.5967520717E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.558227         0.000000000        -3583.498551         0.000000000    
 nebbfgs> steps:    961    -170.6453608         11.25551995       54.39%  12.4             0.17345E-03        274.84    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.552576     to     -3583.289034     by     0.2635427454     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.552576         0.000000000        -3583.289034         0.000000000    
 nebbfgs> steps:    962    -170.6444101         11.34109222       54.40%  12.4             0.63282E-03        274.84    
 nebbfgs> Energy rose from     -3583.532612     to     -3582.468662     by      1.063950298     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.532612         0.000000000        -3582.468662         0.000000000    
 nebbfgs> Energy rose from     -3583.532612     to     -3583.472653     by     0.5995903489E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.532612         0.000000000        -3583.472653         0.000000000    
 nebbfgs> steps:    963    -170.6441411         11.36952384       54.40%  12.4             0.17238E-03        274.84    
 nebbfgs> Energy rose from     -3583.526964     to     -3582.481548     by      1.045416024     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.526964         0.000000000        -3582.481548         0.000000000    
 nebbfgs> Energy rose from     -3583.526964     to     -3583.466099     by     0.6086458627E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.526964         0.000000000        -3583.466099         0.000000000    
 nebbfgs> steps:    964    -170.6438669         11.39358784       54.41%  12.4             0.17279E-03        274.84    
 nebbfgs> Energy rose from     -3583.521204     to     -3582.480331     by      1.040872655     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.521204         0.000000000        -3582.480331         0.000000000    
 nebbfgs> Energy rose from     -3583.521204     to     -3583.459496     by     0.6170757264E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.521204         0.000000000        -3583.459496         0.000000000    
 nebbfgs> Increasing DNEB force constant to      283.0804770    
 nebbfgs> steps:    965    -170.6435885         11.41345504       54.41%  12.4             0.17365E-03        283.08    
 nebbfgs> Energy rose from     -3583.515358     to     -3582.476473     by      1.038884902     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.515358         0.000000000        -3582.476473         0.000000000    
 nebbfgs> Energy rose from     -3583.515358     to     -3583.452869     by     0.6248907165E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.515358         0.000000000        -3583.452869         0.000000000    
 nebbfgs> steps:    966    -170.6433063         11.77420710       54.41%  12.4             0.17462E-03        283.08    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.509432     to     -3583.231531     by     0.2779004243     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.509432         0.000000000        -3583.231531         0.000000000    
 nebbfgs> Energy rose from     -3583.509432     to     -3583.486989     by     0.2244272647E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.509432         0.000000000        -3583.486989         0.000000000    
 nebbfgs> steps:    967    -170.6432018         11.78420418       54.41%  12.4             0.65050E-04        283.08    
 nebbfgs> Energy rose from     -3583.507237     to     -3582.465876     by      1.041360697     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.507237         0.000000000        -3582.465876         0.000000000    
 nebbfgs> Energy rose from     -3583.507237     to     -3583.445010     by     0.6222714671E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.507237         0.000000000        -3583.445010         0.000000000    
 nebbfgs> steps:    968    -170.6429208         11.80552460       54.42%  12.4             0.17310E-03        283.08    
 nebbfgs> Energy rose from     -3583.501337     to     -3582.474548     by      1.026789319     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.501337         0.000000000        -3582.474548         0.000000000    
 nebbfgs> Energy rose from     -3583.501337     to     -3583.438560     by     0.6277741634E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.501337         0.000000000        -3583.438560         0.000000000    
 nebbfgs> steps:    969    -170.6426372         11.80917288       54.42%  12.4             0.17472E-03        283.08    
 nebbfgs> Energy rose from     -3583.495381     to     -3582.517475     by     0.9779057935     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.495381         0.000000000        -3582.517475         0.000000000    
 nebbfgs> Energy rose from     -3583.495381     to     -3583.434880     by     0.6050068028E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.495381         0.000000000        -3583.434880         0.000000000    
 nebbfgs> Increasing DNEB force constant to      291.5728913    
 nebbfgs> steps:    970    -170.6423635         11.82129948       54.42%  12.4             0.17615E-03        291.57    
 nebbfgs> Energy rose from     -3583.489633     to     -3582.512042     by     0.9775913538     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.489633         0.000000000        -3582.512042         0.000000000    
 nebbfgs> Energy rose from     -3583.489633     to     -3583.428739     by     0.6089446228E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.489633         0.000000000        -3583.428739         0.000000000    
 nebbfgs> steps:    971    -170.6420881         12.17598247       54.42%  12.4             0.17787E-03        291.57    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.483849     to     -3583.160819     by     0.3230307861     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.483849         0.000000000        -3583.160819         0.000000000    
 nebbfgs> Energy rose from     -3583.483849     to     -3583.460341     by     0.2350859818E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.483849         0.000000000        -3583.460341         0.000000000    
 nebbfgs> steps:    972    -170.6419801         12.18540945       54.42%  12.4             0.70323E-04        291.57    
 nebbfgs> Energy rose from     -3583.481582     to     -3582.486843     by     0.9947387066     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.481582         0.000000000        -3582.486843         0.000000000    
 nebbfgs> Energy rose from     -3583.481582     to     -3583.421972     by     0.5960941548E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.481582         0.000000000        -3583.421972         0.000000000    
 nebbfgs> steps:    973    -170.6417115         12.21174278       54.43%  12.4             0.17571E-03        291.57    
 nebbfgs> Energy rose from     -3583.475942     to     -3582.522648     by     0.9532934157     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.475942         0.000000000        -3582.522648         0.000000000    
 nebbfgs> Energy rose from     -3583.475942     to     -3583.415331     by     0.6061073975E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.475942         0.000000000        -3583.415331         0.000000000    
 nebbfgs> steps:    974    -170.6414363         12.22301057       54.43%  12.4             0.17757E-03        291.57    
 nebbfgs> Energy rose from     -3583.470163     to     -3582.544684     by     0.9254786177     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.470163         0.000000000        -3582.544684         0.000000000    
 nebbfgs> Energy rose from     -3583.470163     to     -3583.409877     by     0.6028534727E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.470163         0.000000000        -3583.409877         0.000000000    
 nebbfgs> Increasing DNEB force constant to      300.3200780    
 nebbfgs> steps:    975    -170.6411622         12.21917515       54.43%  12.4             0.18186E-03        300.32    
 writeprofile> NEB profile was saved to file "neb.EofS.975"
 nebbfgs> Energy rose from     -3583.464406     to     -3582.555219     by     0.9091872825     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.464406         0.000000000        -3582.555219         0.000000000    
 nebbfgs> Energy rose from     -3583.464406     to     -3583.405844     by     0.5856214350E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.464406         0.000000000        -3583.405844         0.000000000    
 nebbfgs> steps:    976    -170.6408964         12.58396010       54.43%  12.4             0.18408E-03        300.32    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.458824     to     -3582.981009     by     0.4778151937     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.458824         0.000000000        -3582.981009         0.000000000    
 nebbfgs> Energy rose from     -3583.458824     to     -3583.429300     by     0.2952478550E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.458824         0.000000000        -3583.429300         0.000000000    
 nebbfgs> steps:    977    -170.6407643         12.59059286       54.43%  12.4             0.84675E-04        300.32    
 nebbfgs> Energy rose from     -3583.456050     to     -3582.717451     by     0.7385997533     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.456050         0.000000000        -3582.717451         0.000000000    
 nebbfgs> Energy rose from     -3583.456050     to     -3583.404412     by     0.5163826772E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.456050         0.000000000        -3583.404412         0.000000000    
 nebbfgs> steps:    978    -170.6405284         12.57733244       54.43%  12.4             0.14229E-03        300.32    
 nebbfgs> Energy rose from     -3583.451097     to     -3582.540894     by     0.9102032455     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.451097         0.000000000        -3582.540894         0.000000000    
 nebbfgs> Energy rose from     -3583.451097     to     -3583.388720     by     0.6237681933E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.451097         0.000000000        -3583.388720         0.000000000    
 nebbfgs> steps:    979    -170.6402429         12.57297479       54.44%  12.4             0.18409E-03        300.32    
 nebbfgs> Energy rose from     -3583.445102     to     -3582.443940     by      1.001161396     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.445102         0.000000000        -3582.443940         0.000000000    
 nebbfgs> Energy rose from     -3583.445102     to     -3583.384610     by     0.6049202749E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.445102         0.000000000        -3583.384610         0.000000000    
 nebbfgs> Increasing DNEB force constant to      309.3296804    
 nebbfgs> steps:    980    -170.6399719         12.55732833       54.44%  12.4             0.18908E-03        309.33    
 nebbfgs> Energy rose from     -3583.439411     to     -3582.594428     by     0.8449827655     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.439411         0.000000000        -3582.594428         0.000000000    
 nebbfgs> Energy rose from     -3583.439411     to     -3583.380125     by     0.5928538260E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.439411         0.000000000        -3583.380125         0.000000000    
 nebbfgs> steps:    981    -170.6396996         12.92617095       54.44%  12.4             0.18776E-03        309.33    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.433692     to     -3583.145498     by     0.2881946811     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.433692         0.000000000        -3583.145498         0.000000000    
 nebbfgs> Energy rose from     -3583.433692     to     -3583.409709     by     0.2398295596E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.433692         0.000000000        -3583.409709         0.000000000    
 nebbfgs> steps:    982    -170.6395876         12.93399898       54.44%  12.4             0.76629E-04        309.33    
 nebbfgs> Energy rose from     -3583.431340     to     -3582.542705     by     0.8886350624     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.431340         0.000000000        -3582.542705         0.000000000    
 nebbfgs> Energy rose from     -3583.431340     to     -3583.371523     by     0.5981633954E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.431340         0.000000000        -3583.371523         0.000000000    
 nebbfgs> steps:    983    -170.6393145         12.92336279       54.45%  12.4             0.18584E-03        309.33    
 nebbfgs> Energy rose from     -3583.425605     to     -3582.590172     by     0.8354327615     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.425605         0.000000000        -3582.590172         0.000000000    
 nebbfgs> Energy rose from     -3583.425605     to     -3583.367471     by     0.5813346201E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.425605         0.000000000        -3583.367471         0.000000000    
 nebbfgs> steps:    984    -170.6390476         12.92261675       54.45%  12.4             0.18660E-03        309.33    
 nebbfgs> Energy rose from     -3583.420000     to     -3582.561711     by     0.8582885282     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.420000         0.000000000        -3582.561711         0.000000000    
 nebbfgs> Energy rose from     -3583.420000     to     -3583.365708     by     0.5429226614E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.420000         0.000000000        -3583.365708         0.000000000    
 nebbfgs> Increasing DNEB force constant to      318.6095708    
 nebbfgs> steps:    985    -170.6388016         12.91248269       54.45%  12.4             0.19043E-03        318.61    
 nebbfgs> Energy rose from     -3583.414833     to     -3582.611657     by     0.8031755643     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.414833         0.000000000        -3582.611657         0.000000000    
 nebbfgs> Energy rose from     -3583.414833     to     -3583.359886     by     0.5494636790E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.414833         0.000000000        -3583.359886         0.000000000    
 nebbfgs> steps:    986    -170.6385495         13.29825181       54.46%  12.4             0.18976E-03        318.61    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.409540     to     -3583.120914     by     0.2886256652     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.409540         0.000000000        -3583.120914         0.000000000    
 nebbfgs> Energy rose from     -3583.409540     to     -3583.386845     by     0.2269454182E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.409540         0.000000000        -3583.386845         0.000000000    
 nebbfgs> steps:    987    -170.6384442         13.30674780       54.46%  12.4             0.76205E-04        318.61    
 nebbfgs> Energy rose from     -3583.407328     to     -3582.555424     by     0.8519042242     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.407328         0.000000000        -3582.555424         0.000000000    
 nebbfgs> Energy rose from     -3583.407328     to     -3583.350786     by     0.5654291441E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.407328         0.000000000        -3583.350786         0.000000000    
 nebbfgs> steps:    988    -170.6381859         13.32012871       54.46%  12.4             0.18348E-03        318.61    
 nebbfgs> Energy rose from     -3583.401903     to     -3582.573609     by     0.8282941947     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.401903         0.000000000        -3582.573609         0.000000000    
 nebbfgs> Energy rose from     -3583.401903     to     -3583.345013     by     0.5688994374E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.401903         0.000000000        -3583.345013         0.000000000    
 nebbfgs> steps:    989    -170.6379248         13.32341077       54.47%  12.4             0.18638E-03        318.61    
 nebbfgs> Energy rose from     -3583.396422     to     -3582.567922     by     0.8284997512     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.396422         0.000000000        -3582.567922         0.000000000    
 nebbfgs> Energy rose from     -3583.396422     to     -3583.340588     by     0.5583371672E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.396422         0.000000000        -3583.340588         0.000000000    
 nebbfgs> Increasing DNEB force constant to      328.1678579    
 nebbfgs> steps:    990    -170.6376693         13.32815021       54.47%  12.4             0.18693E-03        328.17    
 nebbfgs> Energy rose from     -3583.391055     to     -3582.614815     by     0.7762406961     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.391055         0.000000000        -3582.614815         0.000000000    
 nebbfgs> Energy rose from     -3583.391055     to     -3583.336029     by     0.5502621731E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.391055         0.000000000        -3583.336029         0.000000000    
 nebbfgs> steps:    991    -170.6374158         13.72534169       54.47%  12.4             0.18880E-03        328.17    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.385732     to     -3583.094074     by     0.2916584584     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.385732         0.000000000        -3583.094074         0.000000000    
 nebbfgs> Energy rose from     -3583.385732     to     -3583.362155     by     0.2357758932E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.385732         0.000000000        -3583.362155         0.000000000    
 nebbfgs> steps:    992    -170.6373061         13.73172902       54.48%  12.4             0.77100E-04        328.17    
 nebbfgs> Energy rose from     -3583.383428     to     -3582.544668     by     0.8387601504     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.383428         0.000000000        -3582.544668         0.000000000    
 nebbfgs> Energy rose from     -3583.383428     to     -3583.325644     by     0.5778392165E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.383428         0.000000000        -3583.325644         0.000000000    
 nebbfgs> steps:    993    -170.6370408         13.74146568       54.48%  12.4             0.18577E-03        328.17    
 nebbfgs> Energy rose from     -3583.377858     to     -3582.393697     by     0.9841603719     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.377858         0.000000000        -3582.393697         0.000000000    
 nebbfgs> Energy rose from     -3583.377858     to     -3583.319888     by     0.5797008582E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.377858         0.000000000        -3583.319888         0.000000000    
 nebbfgs> steps:    994    -170.6367815         13.71977532       54.48%  12.4             0.18928E-03        328.17    
 nebbfgs> Energy rose from     -3583.372412     to     -3582.573291     by     0.7991218605     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.372412         0.000000000        -3582.573291         0.000000000    
 nebbfgs> Energy rose from     -3583.372412     to     -3583.315493     by     0.5691952389E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.372412         0.000000000        -3583.315493         0.000000000    
 nebbfgs> Increasing DNEB force constant to      338.0128936    
 nebbfgs> steps:    995    -170.6365191         13.71656127       54.49%  12.4             0.18877E-03        338.01    
 nebbfgs> Energy rose from     -3583.366901     to     -3582.659363     by     0.7075380835     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.366901         0.000000000        -3582.659363         0.000000000    
 nebbfgs> Energy rose from     -3583.366901     to     -3583.314263     by     0.5263845994E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.366901         0.000000000        -3583.314263         0.000000000    
 nebbfgs> steps:    996    -170.6362752         14.11306445       54.49%  12.3             0.19604E-03        338.01    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.361779     to     -3583.001355     by     0.3604244457     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.361779         0.000000000        -3583.001355         0.000000000    
 nebbfgs> Energy rose from     -3583.361779     to     -3583.338456     by     0.2332325276E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.361779         0.000000000        -3583.338456         0.000000000    
 nebbfgs> steps:    997    -170.6361702         14.11653008       54.49%  12.3             0.78501E-04        338.01    
 nebbfgs> Energy rose from     -3583.359575     to     -3582.829415     by     0.5301599677     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.359575         0.000000000        -3582.829415         0.000000000    
 nebbfgs> Energy rose from     -3583.359575     to     -3583.319977     by     0.3959792375E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.359575         0.000000000        -3583.319977         0.000000000    
 nebbfgs> steps:    998    -170.6359882         14.10054292       54.49%  12.3             0.12958E-03        338.01    
 nebbfgs> Energy rose from     -3583.355751     to     -3582.549220     by     0.8065314849     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.355751         0.000000000        -3582.549220         0.000000000    
 nebbfgs> Energy rose from     -3583.355751     to     -3583.295662     by     0.6008896717E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.355751         0.000000000        -3583.295662         0.000000000    
 nebbfgs> steps:    999    -170.6357102         14.08014833       54.50%  12.3             0.20196E-03        338.01    
 nebbfgs> Energy rose from     -3583.349914     to     -3582.501258     by     0.8486558954     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.349914         0.000000000        -3582.501258         0.000000000    
 nebbfgs> Energy rose from     -3583.349914     to     -3583.293719     by     0.5619508883E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.349914         0.000000000        -3583.293719         0.000000000    
 nebbfgs> Increasing DNEB force constant to      348.1532804    
 nebbfgs> steps:   1000    -170.6354540         14.07796783       54.50%  12.3             0.20343E-03        348.15    
 rwg> NEB coordinates were saved to xyz file "neb.1000.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1000"
 nebbfgs> Energy rose from     -3583.344534     to     -3582.608906     by     0.7356276265     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.344534         0.000000000        -3582.608906         0.000000000    
 nebbfgs> Energy rose from     -3583.344534     to     -3583.289487     by     0.5504697249E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.344534         0.000000000        -3583.289487         0.000000000    
 nebbfgs> steps:   1001    -170.6351985         14.47688513       54.51%  12.3             0.20311E-03        348.15    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.339168     to     -3582.935329     by     0.4038392311     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.339168         0.000000000        -3582.935329         0.000000000    
 nebbfgs> Energy rose from     -3583.339168     to     -3583.313205     by     0.2596246968E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.339168         0.000000000        -3583.313205         0.000000000    
 nebbfgs> steps:   1002    -170.6350816         14.45938437       54.51%  12.3             0.80249E-04        348.15    
 nebbfgs> Energy rose from     -3583.336714     to     -3581.918395     by      1.418318974     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.336714         0.000000000        -3581.918395         0.000000000    
 nebbfgs> Energy rose from     -3583.336714     to     -3583.265313     by     0.7140111632E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.336714         0.000000000        -3583.265313         0.000000000    
 nebbfgs> steps:   1003    -170.6347720         14.47423972       54.52%  12.3             0.20203E-03        348.15    
 nebbfgs> Energy rose from     -3583.330212     to     -3582.150094     by      1.180117501     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.330212         0.000000000        -3582.150094         0.000000000    
 nebbfgs> Energy rose from     -3583.330212     to     -3583.257992     by     0.7221967825E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.330212         0.000000000        -3583.257992         0.000000000    
 nebbfgs> steps:   1004    -170.6344467         14.51348827       54.52%  12.3             0.20133E-03        348.15    
 nebbfgs> Energy rose from     -3583.323381     to     -3582.265240     by      1.058140991     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.323381         0.000000000        -3582.265240         0.000000000    
 nebbfgs> Energy rose from     -3583.323381     to     -3583.249651     by     0.7372921262E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.323381         0.000000000        -3583.249651         0.000000000    
 nebbfgs> Increasing DNEB force constant to      358.5978789    
 nebbfgs> steps:   1005    -170.6341082         14.54120189       54.53%  12.3             0.19961E-03        358.60    
 nebbfgs> Energy rose from     -3583.316272     to     -3582.357049     by     0.9592232960     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.316272         0.000000000        -3582.357049         0.000000000    
 nebbfgs> Energy rose from     -3583.316272     to     -3583.243820     by     0.7245217499E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.316272         0.000000000        -3583.243820         0.000000000    
 nebbfgs> steps:   1006    -170.6337724         14.97912971       54.54%  12.3             0.19725E-03        358.60    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.309221     to     -3582.901743     by     0.4074777764     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.309221         0.000000000        -3582.901743         0.000000000    
 nebbfgs> Energy rose from     -3583.309221     to     -3583.276219     by     0.3300186962E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.309221         0.000000000        -3583.276219         0.000000000    
 nebbfgs> steps:   1007    -170.6336189         14.98796119       54.54%  12.3             0.83695E-04        358.60    
 nebbfgs> Energy rose from     -3583.305998     to     -3582.211582     by      1.094415953     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.305998         0.000000000        -3582.211582         0.000000000    
 nebbfgs> Energy rose from     -3583.305998     to     -3583.226028     by     0.7996947928E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.305998         0.000000000        -3583.226028         0.000000000    
 nebbfgs> steps:   1008    -170.6332501         14.97547152       54.55%  12.3             0.19814E-03        358.60    
 nebbfgs> Energy rose from     -3583.298252     to     -3582.232094     by      1.066157653     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.298252         0.000000000        -3582.232094         0.000000000    
 nebbfgs> Energy rose from     -3583.298252     to     -3583.222117     by     0.7613438988E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.298252         0.000000000        -3583.222117         0.000000000    
 nebbfgs> steps:   1009    -170.6328997         14.98768430       54.56%  12.3             0.19765E-03        358.60    
 nebbfgs> Energy rose from     -3583.290893     to     -3582.291119     by     0.9997744209     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.290893         0.000000000        -3582.291119         0.000000000    
 nebbfgs> Energy rose from     -3583.290893     to     -3583.214955     by     0.7593796025E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.290893         0.000000000        -3583.214955         0.000000000    
 nebbfgs> Increasing DNEB force constant to      369.3558152    
 nebbfgs> steps:   1010    -170.6325473         14.99671663       54.57%  12.3             0.19734E-03        369.36    
 nebbfgs> Energy rose from     -3583.283493     to     -3582.274553     by      1.008940138     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.283493         0.000000000        -3582.274553         0.000000000    
 nebbfgs> Energy rose from     -3583.283493     to     -3583.210810     by     0.7268256978E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.283493         0.000000000        -3583.210810         0.000000000    
 nebbfgs> steps:   1011    -170.6322144         15.36374593       54.57%  12.3             0.19266E-03        369.36    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.276502     to     -3582.166206     by      1.110295691     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.276502         0.000000000        -3582.166206         0.000000000    
 nebbfgs> Energy rose from     -3583.276502     to     -3583.223789     by     0.5271257105E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.276502         0.000000000        -3583.223789         0.000000000    
 nebbfgs> steps:   1012    -170.6319912         15.26241198       54.58%  12.3             0.10544E-03        369.36    
 nebbfgs> Energy rose from     -3583.271815     to     -3582.783321     by     0.4884934151     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.271815         0.000000000        -3582.783321         0.000000000    
 nebbfgs> Energy rose from     -3583.271815     to     -3583.237059     by     0.3475552134E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.271815         0.000000000        -3583.237059         0.000000000    
 nebbfgs> steps:   1013    -170.6318324         15.24637488       54.58%  12.3             0.62418E-04        369.36    
 nebbfgs> Energy rose from     -3583.268480     to     -3582.741304     by     0.5271752975     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.268480         0.000000000        -3582.741304         0.000000000    
 nebbfgs> Energy rose from     -3583.268480     to     -3583.227659     by     0.4082044125E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.268480         0.000000000        -3583.227659         0.000000000    
 nebbfgs> steps:   1014    -170.6316436         15.23900421       54.58%  12.3             0.66401E-04        369.36    
 nebbfgs> Energy rose from     -3583.264516     to     -3582.568116     by     0.6964003371     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.264516         0.000000000        -3582.568116         0.000000000    
 nebbfgs> Energy rose from     -3583.264516     to     -3583.210214     by     0.5430243303E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.264516         0.000000000        -3583.210214         0.000000000    
 nebbfgs> Increasing DNEB force constant to      380.4364897    
 nebbfgs> steps:   1015    -170.6313924         15.22166874       54.58%  12.3             0.81094E-04        380.44    
 nebbfgs> Energy rose from     -3583.259241     to     -3581.946100     by      1.313141136     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.259241         0.000000000        -3581.946100         0.000000000    
 nebbfgs> Energy rose from     -3583.259241     to     -3583.159286     by     0.9995560519E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.259241         0.000000000        -3583.159286         0.000000000    
 nebbfgs> steps:   1016    -170.6309321         15.61861502       54.59%  12.3             0.17798E-03        380.44    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.249573     to     -3582.419347     by     0.8302256423     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.249573         0.000000000        -3582.419347         0.000000000    
 nebbfgs> Energy rose from     -3583.249573     to     -3583.198135     by     0.5143855166E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.249573         0.000000000        -3583.198135         0.000000000    
 nebbfgs> steps:   1017    -170.6307022         15.53280902       54.59%  12.3             0.85946E-04        380.44    
 nebbfgs> Energy rose from     -3583.244747     to     -3582.840928     by     0.4038190483     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.244747         0.000000000        -3582.840928         0.000000000    
 nebbfgs> Energy rose from     -3583.244747     to     -3583.214198     by     0.3054895347E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.244747         0.000000000        -3583.214198         0.000000000    
 nebbfgs> steps:   1018    -170.6305615         15.47538641       54.59%  12.3             0.52287E-04        380.44    
 nebbfgs> Energy rose from     -3583.241792     to     -3582.710045     by     0.5317473882     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.241792         0.000000000        -3582.710045         0.000000000    
 nebbfgs> Energy rose from     -3583.241792     to     -3583.201278     by     0.4051411426E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.241792         0.000000000        -3583.201278         0.000000000    
 nebbfgs> steps:   1019    -170.6303749         15.42098543       54.60%  12.3             0.72132E-04        380.44    
 nebbfgs> Energy rose from     -3583.237872     to     -3582.320015     by     0.9178572456     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.237872         0.000000000        -3582.320015         0.000000000    
 nebbfgs> Energy rose from     -3583.237872     to     -3583.168296     by     0.6957579084E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.237872         0.000000000        -3583.168296         0.000000000    
 nebbfgs> Increasing DNEB force constant to      391.8495844    
 nebbfgs> steps:   1020    -170.6300549         15.35860286       54.60%  12.3             0.12306E-03        391.85    
 nebbfgs> Energy rose from     -3583.231154     to     -3581.837169     by      1.393984781     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.231154         0.000000000        -3581.837169         0.000000000    
 nebbfgs> Energy rose from     -3583.231154     to     -3583.125934     by     0.1052197263     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.231154         0.000000000        -3583.125934         0.000000000    
 nebbfgs> steps:   1021    -170.6295716         15.77610335       54.62%  12.3             0.18743E-03        391.85    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.221003     to     -3582.153942     by      1.067061231     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.221003         0.000000000        -3582.153942         0.000000000    
 nebbfgs> Energy rose from     -3583.221003     to     -3583.158912     by     0.6209153987E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.221003         0.000000000        -3583.158912         0.000000000    
 nebbfgs> steps:   1022    -170.6292969         15.79895084       54.62%  12.3             0.10270E-03        391.85    
 nebbfgs> Energy rose from     -3583.215236     to     -3582.753753     by     0.4614828575     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.215236         0.000000000        -3582.753753         0.000000000    
 nebbfgs> Energy rose from     -3583.215236     to     -3583.181025     by     0.3421102773E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.215236         0.000000000        -3583.181025         0.000000000    
 nebbfgs> steps:   1023    -170.6291397         15.81139530       54.63%  12.3             0.54455E-04        391.85    
 nebbfgs> Energy rose from     -3583.211934     to     -3582.515296     by     0.6966380475     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.211934         0.000000000        -3582.515296         0.000000000    
 nebbfgs> Energy rose from     -3583.211934     to     -3583.162126     by     0.4980857294E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.211934         0.000000000        -3583.162126         0.000000000    
 nebbfgs> steps:   1024    -170.6289121         15.83265268       54.63%  12.3             0.75278E-04        391.85    
 nebbfgs> Energy rose from     -3583.207154     to     -3581.761040     by      1.446114249     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.207154         0.000000000        -3581.761040         0.000000000    
 nebbfgs> Energy rose from     -3583.207154     to     -3583.118428     by     0.8872608422E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.207154         0.000000000        -3583.118428         0.000000000    
 nebbfgs> Increasing DNEB force constant to      403.6050719    
 nebbfgs> steps:   1025    -170.6285165         15.89297064       54.64%  12.3             0.12614E-03        403.61    
 writeprofile> NEB profile was saved to file "neb.EofS.1025"
 nebbfgs> Energy rose from     -3583.198846     to     -3580.633739     by      2.565106460     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.198846         0.000000000        -3580.633739         0.000000000    
 nebbfgs> Energy rose from     -3583.198846     to     -3583.053976     by     0.1448696234     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.198846         0.000000000        -3583.053976         0.000000000    
 nebbfgs> steps:   1026    -170.6278807         16.45013534       54.66%  12.3             0.20048E-03        403.61    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.185496     to     -3582.266568     by     0.9189275624     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.185496         0.000000000        -3582.266568         0.000000000    
 nebbfgs> Energy rose from     -3583.185496     to     -3583.120043     by     0.6545278752E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.185496         0.000000000        -3583.120043         0.000000000    
 nebbfgs> steps:   1027    -170.6275818         16.49012398       54.67%  12.3             0.93328E-04        403.61    
 nebbfgs> Energy rose from     -3583.179218     to     -3580.597271     by      2.581946562     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.179218         0.000000000        -3580.597271         0.000000000    
 nebbfgs> Energy rose from     -3583.179218     to     -3583.029791     by     0.1494274428     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.179218         0.000000000        -3583.029791         0.000000000    
 nebbfgs> steps:   1028    -170.6269228         16.56595095       54.68%  12.3             0.20062E-03        403.61    
 nebbfgs> Energy rose from     -3583.165378     to     -3580.564144     by      2.601234040     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.165378         0.000000000        -3580.564144         0.000000000    
 nebbfgs> Energy rose from     -3583.165378     to     -3583.012680     by     0.1526979785     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.165378         0.000000000        -3583.012680         0.000000000    
 nebbfgs> steps:   1029    -170.6262476         16.64287242       54.70%  12.3             0.20090E-03        403.61    
 nebbfgs> Energy rose from     -3583.151200     to     -3580.538669     by      2.612530604     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.151200         0.000000000        -3580.538669         0.000000000    
 nebbfgs> Energy rose from     -3583.151200     to     -3582.995612     by     0.1555880774     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.151200         0.000000000        -3582.995612         0.000000000    
 nebbfgs> Increasing DNEB force constant to      415.7132240    
 nebbfgs> steps:   1030    -170.6255580         16.71269088       54.72%  12.3             0.20091E-03        415.71    
 nebbfgs> Energy rose from     -3583.136719     to     -3580.499621     by      2.637098013     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.136719         0.000000000        -3580.499621         0.000000000    
 nebbfgs> Energy rose from     -3583.136719     to     -3582.978311     by     0.1584082577     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.136719         0.000000000        -3582.978311         0.000000000    
 nebbfgs> steps:   1031    -170.6248550         17.28131289       54.73%  12.3             0.20044E-03        415.71    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.121956     to     -3582.315850     by     0.8061058844     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.121956         0.000000000        -3582.315850         0.000000000    
 nebbfgs> Energy rose from     -3583.121956     to     -3583.059322     by     0.6263361582E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.121956         0.000000000        -3583.059322         0.000000000    
 nebbfgs> steps:   1032    -170.6245655         17.31032288       54.74%  12.3             0.83491E-04        415.71    
 nebbfgs> Energy rose from     -3583.115875     to     -3580.575581     by      2.540294170     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.115875         0.000000000        -3580.575581         0.000000000    
 nebbfgs> Energy rose from     -3583.115875     to     -3582.956737     by     0.1591385148     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.115875         0.000000000        -3582.956737         0.000000000    
 nebbfgs> steps:   1033    -170.6238537         17.37302412       54.76%  12.3             0.20064E-03        415.71    
 nebbfgs> Energy rose from     -3583.100928     to     -3580.563349     by      2.537579057     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.100928         0.000000000        -3580.563349         0.000000000    
 nebbfgs> Energy rose from     -3583.100928     to     -3582.940592     by     0.1603359556     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.100928         0.000000000        -3582.940592         0.000000000    
 nebbfgs> steps:   1034    -170.6231362         17.39352175       54.77%  12.3             0.19792E-03        415.71    
 nebbfgs> Energy rose from     -3583.085860     to     -3580.540472     by      2.545387561     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.085860         0.000000000        -3580.540472         0.000000000    
 nebbfgs> Energy rose from     -3583.085860     to     -3582.924248     by     0.1616115365     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.085860         0.000000000        -3582.924248         0.000000000    
 nebbfgs> Increasing DNEB force constant to      428.1846208    
 nebbfgs> steps:   1035    -170.6224124         17.45871974       54.79%  12.2             0.19826E-03        428.18    
 nebbfgs> Energy rose from     -3583.070661     to     -3580.521973     by      2.548687779     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.070661         0.000000000        -3580.521973         0.000000000    
 nebbfgs> Energy rose from     -3583.070661     to     -3582.907027     by     0.1636346211     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.070661         0.000000000        -3582.907027         0.000000000    
 nebbfgs> steps:   1036    -170.6216786         18.01947878       54.80%  12.2             0.19724E-03        428.18    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3583.055251     to     -3582.303106     by     0.7521444509     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.055251         0.000000000        -3582.303106         0.000000000    
 nebbfgs> Energy rose from     -3583.055251     to     -3582.993962     by     0.6128907396E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.055251         0.000000000        -3582.993962         0.000000000    
 nebbfgs> steps:   1037    -170.6213935         18.02949767       54.81%  12.2             0.77359E-04        428.18    
 nebbfgs> Energy rose from     -3583.049264     to     -3580.554547     by      2.494717306     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.049264         0.000000000        -3580.554547         0.000000000    
 nebbfgs> Energy rose from     -3583.049264     to     -3582.886326     by     0.1629380374     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.049264         0.000000000        -3582.886326         0.000000000    
 nebbfgs> steps:   1038    -170.6206605         18.05611918       54.82%  12.2             0.19650E-03        428.18    
 nebbfgs> Energy rose from     -3583.033871     to     -3580.546273     by      2.487598676     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.033871         0.000000000        -3580.546273         0.000000000    
 nebbfgs> Energy rose from     -3583.033871     to     -3582.870983     by     0.1628887171     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.033871         0.000000000        -3582.870983         0.000000000    
 nebbfgs> steps:   1039    -170.6199277         18.10417528       54.84%  12.2             0.19506E-03        428.18    
 nebbfgs> Energy rose from     -3583.018481     to     -3580.548529     by      2.469952637     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.018481         0.000000000        -3580.548529         0.000000000    
 nebbfgs> Energy rose from     -3583.018481     to     -3582.854507     by     0.1639742495     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.018481         0.000000000        -3582.854507         0.000000000    
 nebbfgs> Increasing DNEB force constant to      441.0301594    
 nebbfgs> steps:   1040    -170.6191888         18.11481485       54.85%  12.2             0.19344E-03        441.03    
 nebbfgs> Energy rose from     -3583.002964     to     -3580.490434     by      2.512529944     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.002964         0.000000000        -3580.490434         0.000000000    
 nebbfgs> Energy rose from     -3583.002964     to     -3582.839672     by     0.1632918118     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3583.002964         0.000000000        -3582.839672         0.000000000    
 nebbfgs> steps:   1041    -170.6184556         18.70740204       54.86%  12.2             0.19167E-03        441.03    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.987567     to     -3582.151491     by     0.8360757305     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.987567         0.000000000        -3582.151491         0.000000000    
 nebbfgs> Energy rose from     -3582.987567     to     -3582.925058     by     0.6250849014E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.987567         0.000000000        -3582.925058         0.000000000    
 nebbfgs> steps:   1042    -170.6181683         18.76504277       54.87%  12.2             0.76335E-04        441.03    
 nebbfgs> Energy rose from     -3582.981534     to     -3580.376792     by      2.604742042     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.981534         0.000000000        -3580.376792         0.000000000    
 nebbfgs> Energy rose from     -3582.981534     to     -3582.817009     by     0.1645245298     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.981534         0.000000000        -3582.817009         0.000000000    
 nebbfgs> steps:   1043    -170.6174327         18.87161001       54.88%  12.2             0.19163E-03        441.03    
 nebbfgs> Energy rose from     -3582.966086     to     -3580.437966     by      2.528120329     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.966086         0.000000000        -3580.437966         0.000000000    
 nebbfgs> Energy rose from     -3582.966086     to     -3582.799967     by     0.1661193026     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.966086         0.000000000        -3582.799967         0.000000000    
 nebbfgs> steps:   1044    -170.6166849         18.96924374       54.90%  12.2             0.19130E-03        441.03    
 nebbfgs> Energy rose from     -3582.950384     to     -3580.441336     by      2.509047772     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.950384         0.000000000        -3580.441336         0.000000000    
 nebbfgs> Energy rose from     -3582.950384     to     -3582.782581     by     0.1678024686     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.950384         0.000000000        -3582.782581         0.000000000    
 nebbfgs> Increasing DNEB force constant to      454.2610642    
 nebbfgs> steps:   1045    -170.6159276         19.06223655       54.91%  12.2             0.19046E-03        454.26    
 nebbfgs> Energy rose from     -3582.934480     to     -3580.429026     by      2.505454381     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.934480         0.000000000        -3580.429026         0.000000000    
 nebbfgs> Energy rose from     -3582.934480     to     -3582.764954     by     0.1695258230     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.934480         0.000000000        -3582.764954         0.000000000    
 nebbfgs> steps:   1046    -170.6151613         19.72363204       54.92%  12.2             0.18954E-03        454.26    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.918387     to     -3582.151911     by     0.7664757664     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.918387         0.000000000        -3582.151911         0.000000000    
 nebbfgs> Energy rose from     -3582.918387     to     -3582.855052     by     0.6333472787E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.918387         0.000000000        -3582.855052         0.000000000    
 nebbfgs> steps:   1047    -170.6148662         19.77555089       54.93%  12.2             0.73815E-04        454.26    
 nebbfgs> Energy rose from     -3582.912190     to     -3580.372294     by      2.539895798     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.912190         0.000000000        -3580.372294         0.000000000    
 nebbfgs> Energy rose from     -3582.912190     to     -3582.741029     by     0.1711606622     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.912190         0.000000000        -3582.741029         0.000000000    
 nebbfgs> steps:   1048    -170.6140923         19.89161250       54.94%  12.2             0.19126E-03        454.26    
 nebbfgs> Energy rose from     -3582.895938     to     -3580.378067     by      2.517870178     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.895938         0.000000000        -3580.378067         0.000000000    
 nebbfgs> Energy rose from     -3582.895938     to     -3582.723202     by     0.1727357353     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.895938         0.000000000        -3582.723202         0.000000000    
 nebbfgs> steps:   1049    -170.6133091         19.99258632       54.95%  12.2             0.19071E-03        454.26    
 nebbfgs> Energy rose from     -3582.879491     to     -3580.371804     by      2.507687178     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.879491         0.000000000        -3580.371804         0.000000000    
 nebbfgs> Energy rose from     -3582.879491     to     -3582.705329     by     0.1741618912     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.879491         0.000000000        -3582.705329         0.000000000    
 nebbfgs> Increasing DNEB force constant to      467.8888961    
 nebbfgs> steps:   1050    -170.6125182         20.08127887       54.96%  12.2             0.18980E-03        467.89    
 writeprofile> NEB profile was saved to file "neb.EofS.1050"
 nebbfgs> Energy rose from     -3582.862882     to     -3580.357066     by      2.505815602     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.862882         0.000000000        -3580.357066         0.000000000    
 nebbfgs> Energy rose from     -3582.862882     to     -3582.687445     by     0.1754372985     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.862882         0.000000000        -3582.687445         0.000000000    
 nebbfgs> steps:   1051    -170.6117207         20.76657929       54.97%  12.2             0.18868E-03        467.89    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.846135     to     -3582.092395     by     0.7537399636     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.846135         0.000000000        -3582.092395         0.000000000    
 nebbfgs> Energy rose from     -3582.846135     to     -3582.781805     by     0.6432992617E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.846135         0.000000000        -3582.781805         0.000000000    
 nebbfgs> steps:   1052    -170.6114198         20.80410756       54.98%  12.2             0.71790E-04        467.89    
 nebbfgs> Energy rose from     -3582.839816     to     -3580.339986     by      2.499829206     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.839816         0.000000000        -3580.339986         0.000000000    
 nebbfgs> Energy rose from     -3582.839816     to     -3582.663111     by     0.1767046111     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.839816         0.000000000        -3582.663111         0.000000000    
 nebbfgs> steps:   1053    -170.6106150         20.88228320       54.99%  12.2             0.18971E-03        467.89    
 nebbfgs> Energy rose from     -3582.822915     to     -3580.350459     by      2.472456008     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.822915         0.000000000        -3580.350459         0.000000000    
 nebbfgs> Energy rose from     -3582.822915     to     -3582.645828     by     0.1770871422     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.822915         0.000000000        -3582.645828         0.000000000    
 nebbfgs> steps:   1054    -170.6098073         20.93808191       55.00%  12.2             0.18797E-03        467.89    
 nebbfgs> Energy rose from     -3582.805953     to     -3580.376676     by      2.429277596     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.805953         0.000000000        -3580.376676         0.000000000    
 nebbfgs> Energy rose from     -3582.805953     to     -3582.630712     by     0.1752409961     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.805953         0.000000000        -3582.630712         0.000000000    
 nebbfgs> Increasing DNEB force constant to      481.9255630    
 nebbfgs> steps:   1055    -170.6090077         20.97988924       55.01%  12.2             0.18498E-03        481.93    
 nebbfgs> Energy rose from     -3582.789162     to     -3580.390514     by      2.398648641     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.789162         0.000000000        -3580.390514         0.000000000    
 nebbfgs> Energy rose from     -3582.789162     to     -3582.616395     by     0.1727675027     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.789162         0.000000000        -3582.616395         0.000000000    
 nebbfgs> steps:   1056    -170.6082199         21.64522379       55.02%  12.2             0.18256E-03        481.93    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.772617     to     -3581.941504     by     0.8311130735     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.772617         0.000000000        -3581.941504         0.000000000    
 nebbfgs> Energy rose from     -3582.772617     to     -3582.706849     by     0.6576789513E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.772617         0.000000000        -3582.706849         0.000000000    
 nebbfgs> steps:   1057    -170.6079151         21.66757761       55.02%  12.2             0.70924E-04        481.93    
 nebbfgs> Energy rose from     -3582.766218     to     -3580.268520     by      2.497697439     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.766218         0.000000000        -3580.268520         0.000000000    
 nebbfgs> Energy rose from     -3582.766218     to     -3582.591396     by     0.1748212588     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.766218         0.000000000        -3582.591396         0.000000000    
 nebbfgs> steps:   1058    -170.6071209         21.72023324       55.03%  12.2             0.18233E-03        481.93    
 nebbfgs> Energy rose from     -3582.749538     to     -3580.347240     by      2.402298037     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.749538         0.000000000        -3580.347240         0.000000000    
 nebbfgs> Energy rose from     -3582.749538     to     -3582.574634     by     0.1749045102     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.749538         0.000000000        -3582.574634         0.000000000    
 nebbfgs> steps:   1059    -170.6063219         21.76057119       55.04%  12.2             0.18098E-03        481.93    
 nebbfgs> Energy rose from     -3582.732761     to     -3580.378821     by      2.353939496     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.732761         0.000000000        -3580.378821         0.000000000    
 nebbfgs> Energy rose from     -3582.732761     to     -3582.559246     by     0.1735149386     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.732761         0.000000000        -3582.559246         0.000000000    
 nebbfgs> Increasing DNEB force constant to      496.3833299    
 nebbfgs> steps:   1060    -170.6055284         21.78576471       55.04%  12.1             0.17822E-03        496.38    
 nebbfgs> Energy rose from     -3582.716096     to     -3580.417418     by      2.298677635     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.716096         0.000000000        -3580.417418         0.000000000    
 nebbfgs> Energy rose from     -3582.716096     to     -3582.546301     by     0.1697949203     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.716096         0.000000000        -3582.546301         0.000000000    
 nebbfgs> steps:   1061    -170.6047519         22.45413761       55.04%  12.1             0.17504E-03        496.38    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.699789     to     -3581.960319     by     0.7394702135     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.699789         0.000000000        -3581.960319         0.000000000    
 nebbfgs> Energy rose from     -3582.699789     to     -3582.636259     by     0.6352958222E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.699789         0.000000000        -3582.636259         0.000000000    
 nebbfgs> steps:   1062    -170.6044546         22.46279300       55.05%  12.1             0.66641E-04        496.38    
 nebbfgs> Energy rose from     -3582.693546     to     -3580.420380     by      2.273165983     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.693546         0.000000000        -3580.420380         0.000000000    
 nebbfgs> Energy rose from     -3582.693546     to     -3582.522672     by     0.1708735517     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.693546         0.000000000        -3582.522672         0.000000000    
 nebbfgs> steps:   1063    -170.6036711         22.47119290       55.05%  12.1             0.17484E-03        496.38    
 nebbfgs> Energy rose from     -3582.677093     to     -3580.511526     by      2.165567001     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.677093         0.000000000        -3580.511526         0.000000000    
 nebbfgs> Energy rose from     -3582.677093     to     -3582.517171     by     0.1599219185     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.677093         0.000000000        -3582.517171         0.000000000    
 nebbfgs> steps:   1064    -170.6029404         22.46321885       55.05%  12.1             0.16866E-03        496.38    
 nebbfgs> Energy rose from     -3582.661748     to     -3580.496433     by      2.165315494     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.661748         0.000000000        -3580.496433         0.000000000    
 nebbfgs> Energy rose from     -3582.661748     to     -3582.504317     by     0.1574310615     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.661748         0.000000000        -3582.504317         0.000000000    
 nebbfgs> Increasing DNEB force constant to      511.2748298    
 nebbfgs> steps:   1065    -170.6022223         22.47069916       55.05%  12.1             0.16762E-03        511.27    
 nebbfgs> Energy rose from     -3582.646668     to     -3580.543810     by      2.102858052     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.646668         0.000000000        -3580.543810         0.000000000    
 nebbfgs> Energy rose from     -3582.646668     to     -3582.492025     by     0.1546433250     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.646668         0.000000000        -3582.492025         0.000000000    
 nebbfgs> steps:   1066    -170.6015158         23.12660899       55.05%  12.1             0.16582E-03        511.27    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.631832     to     -3581.948452     by     0.6833793124     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.631832         0.000000000        -3581.948452         0.000000000    
 nebbfgs> Energy rose from     -3582.631832     to     -3582.573855     by     0.5797695686E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.631832         0.000000000        -3582.573855         0.000000000    
 nebbfgs> steps:   1067    -170.6012449         23.11472635       55.05%  12.1             0.63082E-04        511.27    
 nebbfgs> Energy rose from     -3582.626143     to     -3580.558060     by      2.068082987     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.626143         0.000000000        -3580.558060         0.000000000    
 nebbfgs> Energy rose from     -3582.626143     to     -3582.471760     by     0.1543832595     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.626143         0.000000000        -3582.471760         0.000000000    
 nebbfgs> steps:   1068    -170.6005379         23.10880874       55.05%  12.1             0.16511E-03        511.27    
 nebbfgs> Energy rose from     -3582.611295     to     -3580.584352     by      2.026942665     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.611295         0.000000000        -3580.584352         0.000000000    
 nebbfgs> Energy rose from     -3582.611295     to     -3582.460596     by     0.1506987050     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.611295         0.000000000        -3582.460596         0.000000000    
 nebbfgs> steps:   1069    -170.5998484         23.09288783       55.05%  12.1             0.16258E-03        511.27    
 nebbfgs> Energy rose from     -3582.596817     to     -3580.522040     by      2.074777151     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.596817         0.000000000        -3580.522040         0.000000000    
 nebbfgs> Energy rose from     -3582.596817     to     -3582.449306     by     0.1475115287     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.596817         0.000000000        -3582.449306         0.000000000    
 nebbfgs> Increasing DNEB force constant to      526.6130747    
 nebbfgs> steps:   1070    -170.5991776         23.09697511       55.04%  12.1             0.16098E-03        526.61    
 nebbfgs> Energy rose from     -3582.582730     to     -3580.575782     by      2.006947744     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.582730         0.000000000        -3580.575782         0.000000000    
 nebbfgs> Energy rose from     -3582.582730     to     -3582.435808     by     0.1469214347     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.582730         0.000000000        -3582.435808         0.000000000    
 nebbfgs> steps:   1071    -170.5985067         23.77517559       55.04%  12.1             0.16015E-03        526.61    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.568640     to     -3581.973903     by     0.5947372363     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.568640         0.000000000        -3581.973903         0.000000000    
 nebbfgs> Energy rose from     -3582.568640     to     -3582.516271     by     0.5236910472E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.568640         0.000000000        -3582.516271         0.000000000    
 nebbfgs> steps:   1072    -170.5982609         23.77132343       55.04%  12.1             0.58903E-04        526.61    
 nebbfgs> Energy rose from     -3582.563479     to     -3580.557313     by      2.006166329     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.563479         0.000000000        -3580.557313         0.000000000    
 nebbfgs> Energy rose from     -3582.563479     to     -3582.420606     by     0.1428730727     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.563479         0.000000000        -3582.420606         0.000000000    
 nebbfgs> steps:   1073    -170.5976113         23.75875496       55.04%  12.1             0.15874E-03        526.61    
 nebbfgs> Energy rose from     -3582.549836     to     -3580.619120     by      1.930716208     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.549836         0.000000000        -3580.619120         0.000000000    
 nebbfgs> Energy rose from     -3582.549836     to     -3582.408256     by     0.1415803757     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.549836         0.000000000        -3582.408256         0.000000000    
 nebbfgs> steps:   1074    -170.5969645         23.74776872       55.03%  12.1             0.15792E-03        526.61    
 nebbfgs> Energy rose from     -3582.536254     to     -3580.545164     by      1.991090605     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.536254         0.000000000        -3580.545164         0.000000000    
 nebbfgs> Energy rose from     -3582.536254     to     -3582.398049     by     0.1382057594     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.536254         0.000000000        -3582.398049         0.000000000    
 nebbfgs> Increasing DNEB force constant to      542.4114669    
 nebbfgs> steps:   1075    -170.5963381         23.71299148       55.02%  12.1             0.15594E-03        542.41    
 writeprofile> NEB profile was saved to file "neb.EofS.1075"
 nebbfgs> Energy rose from     -3582.523100     to     -3580.569105     by      1.953994981     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.523100         0.000000000        -3580.569105         0.000000000    
 nebbfgs> Energy rose from     -3582.523100     to     -3582.385755     by     0.1373449364     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.523100         0.000000000        -3582.385755         0.000000000    
 nebbfgs> steps:   1076    -170.5957143         24.41280178       55.02%  12.1             0.15544E-03        542.41    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.510000     to     -3581.899804     by     0.6101961643     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.510000         0.000000000        -3581.899804         0.000000000    
 nebbfgs> Energy rose from     -3582.510000     to     -3582.459725     by     0.5027447642E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.510000         0.000000000        -3582.459725         0.000000000    
 nebbfgs> steps:   1077    -170.5954802         24.41300989       55.01%  12.1             0.58064E-04        542.41    
 nebbfgs> Energy rose from     -3582.505084     to     -3580.517117     by      1.987967503     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.505084         0.000000000        -3580.517117         0.000000000    
 nebbfgs> Energy rose from     -3582.505084     to     -3582.367023     by     0.1380606167     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.505084         0.000000000        -3582.367023         0.000000000    
 nebbfgs> steps:   1078    -170.5948541         24.39010780       55.01%  12.1             0.15558E-03        542.41    
 nebbfgs> Energy rose from     -3582.491936     to     -3580.526398     by      1.965537742     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.491936         0.000000000        -3580.526398         0.000000000    
 nebbfgs> Energy rose from     -3582.491936     to     -3582.359582     by     0.1323530358     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.491936         0.000000000        -3582.359582         0.000000000    
 nebbfgs> steps:   1079    -170.5942565         24.38570889       55.00%  12.1             0.15384E-03        542.41    
 nebbfgs> Energy rose from     -3582.479388     to     -3580.546903     by      1.932484595     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.479388         0.000000000        -3580.546903         0.000000000    
 nebbfgs> Energy rose from     -3582.479388     to     -3582.346995     by     0.1323922167     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.479388         0.000000000        -3582.346995         0.000000000    
 nebbfgs> Increasing DNEB force constant to      558.6838109    
 nebbfgs> steps:   1080    -170.5936572         24.37051108       54.99%  12.1             0.15317E-03        558.68    
 nebbfgs> Energy rose from     -3582.466801     to     -3580.509388     by      1.957413382     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.466801         0.000000000        -3580.509388         0.000000000    
 nebbfgs> Energy rose from     -3582.466801     to     -3582.337513     by     0.1292878805     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.466801         0.000000000        -3582.337513         0.000000000    
 nebbfgs> steps:   1081    -170.5930753         25.07519662       54.98%  12.0             0.15136E-03        558.68    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.454582     to     -3581.773719     by     0.6808627988     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.454582         0.000000000        -3581.773719         0.000000000    
 nebbfgs> Energy rose from     -3582.454582     to     -3582.404293     by     0.5028931681E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.454582         0.000000000        -3582.404293         0.000000000    
 nebbfgs> steps:   1082    -170.5928446         25.06276993       54.98%  12.0             0.59526E-04        558.68    
 nebbfgs> Energy rose from     -3582.449736     to     -3580.470714     by      1.979021453     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.449736         0.000000000        -3580.470714         0.000000000    
 nebbfgs> Energy rose from     -3582.449736     to     -3582.314999     by     0.1347364994     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.449736         0.000000000        -3582.314999         0.000000000    
 nebbfgs> steps:   1083    -170.5922353         25.04799707       54.97%  12.0             0.15258E-03        558.68    
 nebbfgs> Energy rose from     -3582.436941     to     -3580.536023     by      1.900918522     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.436941         0.000000000        -3580.536023         0.000000000    
 nebbfgs> Energy rose from     -3582.436941     to     -3582.302843     by     0.1340980229     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.436941         0.000000000        -3582.302843         0.000000000    
 nebbfgs> steps:   1084    -170.5916256         25.03587577       54.96%  12.0             0.15188E-03        558.68    
 nebbfgs> Energy rose from     -3582.424137     to     -3580.545676     by      1.878461101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.424137         0.000000000        -3580.545676         0.000000000    
 nebbfgs> Energy rose from     -3582.424137     to     -3582.291890     by     0.1322473024     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.424137         0.000000000        -3582.291890         0.000000000    
 nebbfgs> Increasing DNEB force constant to      575.4443252    
 nebbfgs> steps:   1085    -170.5910244         25.02139180       54.95%  12.0             0.15060E-03        575.44    
 nebbfgs> Energy rose from     -3582.411513     to     -3580.533917     by      1.877596025     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.411513         0.000000000        -3580.533917         0.000000000    
 nebbfgs> Energy rose from     -3582.411513     to     -3582.281097     by     0.1304161771     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.411513         0.000000000        -3582.281097         0.000000000    
 nebbfgs> steps:   1086    -170.5904328         25.76157970       54.94%  12.0             0.14933E-03        575.44    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.399089     to     -3581.774810     by     0.6242780642     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.399089         0.000000000        -3581.774810         0.000000000    
 nebbfgs> Energy rose from     -3582.399089     to     -3582.351489     by     0.4759991799E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.399089         0.000000000        -3582.351489         0.000000000    
 nebbfgs> steps:   1087    -170.5902133         25.78001544       54.94%  12.0             0.56246E-04        575.44    
 nebbfgs> Energy rose from     -3582.394479     to     -3580.421290     by      1.973189403     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.394479         0.000000000        -3580.421290         0.000000000    
 nebbfgs> Energy rose from     -3582.394479     to     -3582.262458     by     0.1320218322     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.394479         0.000000000        -3582.262458         0.000000000    
 nebbfgs> steps:   1088    -170.5896177         25.80644036       54.92%  12.0             0.15003E-03        575.44    
 nebbfgs> Energy rose from     -3582.381971     to     -3580.480757     by      1.901214593     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.381971         0.000000000        -3580.480757         0.000000000    
 nebbfgs> Energy rose from     -3582.381971     to     -3582.249123     by     0.1328484837     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.381971         0.000000000        -3582.249123         0.000000000    
 nebbfgs> steps:   1089    -170.5890143         25.82520694       54.91%  12.0             0.14996E-03        575.44    
 nebbfgs> Energy rose from     -3582.369300     to     -3580.482256     by      1.887044250     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.369300         0.000000000        -3580.482256         0.000000000    
 nebbfgs> Energy rose from     -3582.369300     to     -3582.235466     by     0.1338339737     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.369300         0.000000000        -3582.235466         0.000000000    
 nebbfgs> Increasing DNEB force constant to      592.7076550    
 nebbfgs> steps:   1090    -170.5884051         25.84092929       54.90%  12.0             0.14979E-03        592.71    
 nebbfgs> Energy rose from     -3582.356506     to     -3580.471826     by      1.884679789     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.356506         0.000000000        -3580.471826         0.000000000    
 nebbfgs> Energy rose from     -3582.356506     to     -3582.221708     by     0.1347978349     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.356506         0.000000000        -3582.221708         0.000000000    
 nebbfgs> steps:   1091    -170.5877906         26.62794821       54.89%  12.0             0.14955E-03        592.71    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.343603     to     -3581.802537     by     0.5410656761     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.343603         0.000000000        -3581.802537         0.000000000    
 nebbfgs> Energy rose from     -3582.343603     to     -3582.296920     by     0.4668292291E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.343603         0.000000000        -3582.296920         0.000000000    
 nebbfgs> steps:   1092    -170.5875720         26.63773711       54.89%  12.0             0.54105E-04        592.71    
 nebbfgs> Energy rose from     -3582.339012     to     -3580.494479     by      1.844532447     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.339012         0.000000000        -3580.494479         0.000000000    
 nebbfgs> Energy rose from     -3582.339012     to     -3582.205210     by     0.1338016601     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.339012         0.000000000        -3582.205210         0.000000000    
 nebbfgs> steps:   1093    -170.5869607         26.65050872       54.88%  12.0             0.15031E-03        592.71    
 nebbfgs> Energy rose from     -3582.326175     to     -3580.523807     by      1.802368681     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.326175         0.000000000        -3580.523807         0.000000000    
 nebbfgs> Energy rose from     -3582.326175     to     -3582.192943     by     0.1332325757     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.326175         0.000000000        -3582.192943         0.000000000    
 nebbfgs> steps:   1094    -170.5863504         26.65158023       54.87%  12.0             0.15007E-03        592.71    
 nebbfgs> Energy rose from     -3582.313359     to     -3580.552596     by      1.760762692     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.313359         0.000000000        -3580.552596         0.000000000    
 nebbfgs> Energy rose from     -3582.313359     to     -3582.181883     by     0.1314765521     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.313359         0.000000000        -3582.181883         0.000000000    
 nebbfgs> Increasing DNEB force constant to      610.4888846    
 nebbfgs> steps:   1095    -170.5857474         26.64551395       54.85%  12.0             0.14931E-03        610.49    
 nebbfgs> Energy rose from     -3582.300695     to     -3580.582394     by      1.718300793     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.300695         0.000000000        -3580.582394         0.000000000    
 nebbfgs> Energy rose from     -3582.300695     to     -3582.171794     by     0.1289010629     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.300695         0.000000000        -3582.171794         0.000000000    
 nebbfgs> steps:   1096    -170.5851558         27.43681095       54.84%  12.0             0.14821E-03        610.49    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.288272     to     -3581.800403     by     0.4878695276     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.288272         0.000000000        -3581.800403         0.000000000    
 nebbfgs> Energy rose from     -3582.288272     to     -3582.245004     by     0.4326783180E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.288272         0.000000000        -3582.245004         0.000000000    
 nebbfgs> steps:   1097    -170.5849525         27.43158607       54.84%  12.0             0.52199E-04        610.49    
 nebbfgs> Energy rose from     -3582.284003     to     -3580.637247     by      1.646756018     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.284003         0.000000000        -3580.637247         0.000000000    
 nebbfgs> Energy rose from     -3582.284003     to     -3582.158863     by     0.1251403744     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.284003         0.000000000        -3582.158863         0.000000000    
 nebbfgs> steps:   1098    -170.5843772         27.41820731       54.82%  12.0             0.14822E-03        610.49    
 nebbfgs> Energy rose from     -3582.271921     to     -3580.667631     by      1.604289797     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.271921         0.000000000        -3580.667631         0.000000000    
 nebbfgs> Energy rose from     -3582.271921     to     -3582.150067     by     0.1218537068     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.271921         0.000000000        -3582.150067         0.000000000    
 nebbfgs> steps:   1099    -170.5838170         27.39773385       54.81%  12.0             0.14714E-03        610.49    
 nebbfgs> Energy rose from     -3582.260158     to     -3580.690126     by      1.570031726     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.260158         0.000000000        -3580.690126         0.000000000    
 nebbfgs> Energy rose from     -3582.260158     to     -3582.139342     by     0.1208150987     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.260158         0.000000000        -3582.139342         0.000000000    
 nebbfgs> Increasing DNEB force constant to      628.8035512    
 nebbfgs> steps:   1100    -170.5832607         27.38392849       54.79%  12.0             0.14655E-03        628.80    
 rwg> NEB coordinates were saved to xyz file "neb.1100.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1100"
 nebbfgs> Energy rose from     -3582.248475     to     -3580.697560     by      1.550914811     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.248475         0.000000000        -3580.697560         0.000000000    
 nebbfgs> Energy rose from     -3582.248475     to     -3582.129153     by     0.1193220981     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.248475         0.000000000        -3582.129153         0.000000000    
 nebbfgs> steps:   1101    -170.5827113         28.18585458       54.78%  12.0             0.14579E-03        628.80    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.236938     to     -3581.742523     by     0.4944144763     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.236938         0.000000000        -3581.742523         0.000000000    
 nebbfgs> Energy rose from     -3582.236938     to     -3582.194943     by     0.4199481696E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.236938         0.000000000        -3582.194943         0.000000000    
 nebbfgs> steps:   1102    -170.5825150         28.17713579       54.77%  12.0             0.52770E-04        628.80    
 nebbfgs> Energy rose from     -3582.232815     to     -3580.694297     by      1.538518261     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.232815         0.000000000        -3580.694297         0.000000000    
 nebbfgs> Energy rose from     -3582.232815     to     -3582.114386     by     0.1184290593     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.232815         0.000000000        -3582.114386         0.000000000    
 nebbfgs> steps:   1103    -170.5819696         28.15713813       54.76%  11.9             0.14623E-03        628.80    
 nebbfgs> Energy rose from     -3582.221362     to     -3580.737939     by      1.483422880     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.221362         0.000000000        -3580.737939         0.000000000    
 nebbfgs> Energy rose from     -3582.221362     to     -3582.104878     by     0.1164835210     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.221362         0.000000000        -3582.104878         0.000000000    
 nebbfgs> steps:   1104    -170.5814317         28.13689393       54.75%  11.9             0.14580E-03        628.80    
 nebbfgs> Energy rose from     -3582.210067     to     -3580.783387     by      1.426679859     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.210067         0.000000000        -3580.783387         0.000000000    
 nebbfgs> Energy rose from     -3582.210067     to     -3582.097935     by     0.1121319121     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.210067         0.000000000        -3582.097935         0.000000000    
 nebbfgs> Increasing DNEB force constant to      647.6676577    
 nebbfgs> steps:   1105    -170.5809140         28.12237545       54.73%  11.9             0.14460E-03        647.67    
 nebbfgs> Energy rose from     -3582.199195     to     -3580.787098     by      1.412097079     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.199195         0.000000000        -3580.787098         0.000000000    
 nebbfgs> Energy rose from     -3582.199195     to     -3582.087820     by     0.1113750879     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.199195         0.000000000        -3582.087820         0.000000000    
 nebbfgs> steps:   1106    -170.5803996         28.94758569       54.71%  11.9             0.14414E-03        647.67    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.188392     to     -3581.773943     by     0.4144492507     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.188392         0.000000000        -3581.773943         0.000000000    
 nebbfgs> Energy rose from     -3582.188392     to     -3582.151607     by     0.3678516310E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.188392         0.000000000        -3582.151607         0.000000000    
 nebbfgs> steps:   1107    -170.5802268         28.93605851       54.71%  11.9             0.50546E-04        647.67    
 nebbfgs> Energy rose from     -3582.184763     to     -3580.858409     by      1.326353823     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.184763         0.000000000        -3580.858409         0.000000000    
 nebbfgs> Energy rose from     -3582.184763     to     -3582.079625     by     0.1051376994     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.184763         0.000000000        -3582.079625         0.000000000    
 nebbfgs> steps:   1108    -170.5797409         28.91248857       54.69%  11.9             0.14375E-03        647.67    
 nebbfgs> Energy rose from     -3582.174559     to     -3580.869277     by      1.305282078     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.174559         0.000000000        -3580.869277         0.000000000    
 nebbfgs> Energy rose from     -3582.174559     to     -3582.070352     by     0.1042069937     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.174559         0.000000000        -3582.070352         0.000000000    
 nebbfgs> steps:   1109    -170.5792589         28.89273423       54.67%  11.9             0.14354E-03        647.67    
 nebbfgs> Energy rose from     -3582.164436     to     -3580.869434     by      1.295002177     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.164436         0.000000000        -3580.869434         0.000000000    
 nebbfgs> Energy rose from     -3582.164436     to     -3582.061082     by     0.1033538756     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.164436         0.000000000        -3582.061082         0.000000000    
 nebbfgs> Increasing DNEB force constant to      667.0976875    
 nebbfgs> steps:   1110    -170.5787808         28.87528080       54.66%  11.9             0.14325E-03        667.10    
 nebbfgs> Energy rose from     -3582.154397     to     -3580.860736     by      1.293660923     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.154397         0.000000000        -3580.860736         0.000000000    
 nebbfgs> Energy rose from     -3582.154397     to     -3582.050971     by     0.1034257831     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.154397         0.000000000        -3582.050971         0.000000000    
 nebbfgs> steps:   1111    -170.5783022         29.72436350       54.64%  11.9             0.14311E-03        667.10    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.144347     to     -3581.780314     by     0.3640332334     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.144347         0.000000000        -3581.780314         0.000000000    
 nebbfgs> Energy rose from     -3582.144347     to     -3582.111115     by     0.3323217870E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.144347         0.000000000        -3582.111115         0.000000000    
 nebbfgs> steps:   1112    -170.5781456         29.71536829       54.63%  11.9             0.49194E-04        667.10    
 nebbfgs> Energy rose from     -3582.141058     to     -3580.919051     by      1.222006182     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.141058         0.000000000        -3580.919051         0.000000000    
 nebbfgs> Energy rose from     -3582.141058     to     -3582.042783     by     0.9827420254E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.141058         0.000000000        -3582.042783         0.000000000    
 nebbfgs> steps:   1113    -170.5776905         29.69294755       54.62%  11.9             0.14307E-03        667.10    
 nebbfgs> Energy rose from     -3582.131500     to     -3580.921089     by      1.210411122     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.131500         0.000000000        -3580.921089         0.000000000    
 nebbfgs> Energy rose from     -3582.131500     to     -3582.034145     by     0.9735536371E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.131500         0.000000000        -3582.034145         0.000000000    
 nebbfgs> steps:   1114    -170.5772396         29.67369770       54.60%  11.9             0.14285E-03        667.10    
 nebbfgs> Energy rose from     -3582.122032     to     -3580.911716     by      1.210315927     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.122032         0.000000000        -3580.911716         0.000000000    
 nebbfgs> Energy rose from     -3582.122032     to     -3582.024534     by     0.9749816288E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.122032         0.000000000        -3582.024534         0.000000000    
 nebbfgs> Increasing DNEB force constant to      687.1106181    
 nebbfgs> steps:   1115    -170.5767880         29.65560284       54.58%  11.9             0.14275E-03        687.11    
 nebbfgs> Energy rose from     -3582.112548     to     -3580.899758     by      1.212789856     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.112548         0.000000000        -3580.899758         0.000000000    
 nebbfgs> Energy rose from     -3582.112548     to     -3582.014723     by     0.9782419419E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.112548         0.000000000        -3582.014723         0.000000000    
 nebbfgs> steps:   1116    -170.5763347         30.52707006       54.56%  11.9             0.14270E-03        687.11    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.103029     to     -3581.760988     by     0.3420406869     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.103029         0.000000000        -3581.760988         0.000000000    
 nebbfgs> Energy rose from     -3582.103029     to     -3582.071675     by     0.3135399107E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.103029         0.000000000        -3582.071675         0.000000000    
 nebbfgs> steps:   1117    -170.5761869         30.51832839       54.56%  11.9             0.48970E-04        687.11    
 nebbfgs> Energy rose from     -3582.099924     to     -3580.951478     by      1.148445541     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.099924         0.000000000        -3580.951478         0.000000000    
 nebbfgs> Energy rose from     -3582.099924     to     -3582.006916     by     0.9300838090E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.099924         0.000000000        -3582.006916         0.000000000    
 nebbfgs> steps:   1118    -170.5757556         30.49467773       54.54%  11.9             0.14274E-03        687.11    
 nebbfgs> Energy rose from     -3582.090868     to     -3580.950544     by      1.140324113     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.090868         0.000000000        -3580.950544         0.000000000    
 nebbfgs> Energy rose from     -3582.090868     to     -3581.998477     by     0.9239059054E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.090868         0.000000000        -3581.998477         0.000000000    
 nebbfgs> steps:   1119    -170.5753272         30.47460087       54.52%  11.9             0.14256E-03        687.11    
 nebbfgs> Energy rose from     -3582.081872     to     -3580.941131     by      1.140740538     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.081872         0.000000000        -3580.941131         0.000000000    
 nebbfgs> Energy rose from     -3582.081872     to     -3581.989344     by     0.9252801624E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.081872         0.000000000        -3581.989344         0.000000000    
 nebbfgs> Increasing DNEB force constant to      707.7239366    
 nebbfgs> steps:   1120    -170.5748981         30.45550131       54.50%  11.9             0.14246E-03        707.72    
 nebbfgs> Energy rose from     -3582.072860     to     -3580.929263     by      1.143597351     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.072860         0.000000000        -3580.929263         0.000000000    
 nebbfgs> Energy rose from     -3582.072860     to     -3581.980024     by     0.9283615382E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.072860         0.000000000        -3581.980024         0.000000000    
 nebbfgs> steps:   1121    -170.5744675         31.35014654       54.48%  11.9             0.14240E-03        707.72    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.063818     to     -3581.740535     by     0.3232823376     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.063818         0.000000000        -3581.740535         0.000000000    
 nebbfgs> Energy rose from     -3582.063818     to     -3582.034086     by     0.2973119267E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.063818         0.000000000        -3582.034086         0.000000000    
 nebbfgs> steps:   1122    -170.5743272         31.34118990       54.48%  11.9             0.48923E-04        707.72    
 nebbfgs> Energy rose from     -3582.060872     to     -3580.981346     by      1.079525515     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.060872         0.000000000        -3580.981346         0.000000000    
 nebbfgs> Energy rose from     -3582.060872     to     -3581.972924     by     0.8794771907E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.060872         0.000000000        -3581.972924         0.000000000    
 nebbfgs> steps:   1123    -170.5739190         31.31659543       54.46%  11.9             0.14246E-03        707.72    
 nebbfgs> Energy rose from     -3582.052300     to     -3580.980192     by      1.072108065     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.052300         0.000000000        -3580.980192         0.000000000    
 nebbfgs> Energy rose from     -3582.052300     to     -3581.965046     by     0.8725380875E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.052300         0.000000000        -3581.965046         0.000000000    
 nebbfgs> steps:   1124    -170.5735141         31.29636768       54.44%  11.9             0.14226E-03        707.72    
 nebbfgs> Energy rose from     -3582.043797     to     -3580.970564     by      1.073233195     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.043797         0.000000000        -3580.970564         0.000000000    
 nebbfgs> Energy rose from     -3582.043797     to     -3581.956412     by     0.8738518316E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.043797         0.000000000        -3581.956412         0.000000000    
 nebbfgs> Increasing DNEB force constant to      728.9556547    
 nebbfgs> steps:   1125    -170.5731086         31.27716466       54.42%  11.9             0.14213E-03        728.96    
 writeprofile> NEB profile was saved to file "neb.EofS.1125"
 nebbfgs> Energy rose from     -3582.035281     to     -3580.958171     by      1.077109737     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.035281         0.000000000        -3580.958171         0.000000000    
 nebbfgs> Energy rose from     -3582.035281     to     -3581.947603     by     0.8767792267E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.035281         0.000000000        -3581.947603         0.000000000    
 nebbfgs> steps:   1126    -170.5727017         32.19663530       54.40%  11.8             0.14205E-03        728.96    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3582.026736     to     -3581.723084     by     0.3036513183     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.026736         0.000000000        -3581.723084         0.000000000    
 nebbfgs> Energy rose from     -3582.026736     to     -3581.998763     by     0.2797220385E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.026736         0.000000000        -3581.998763         0.000000000    
 nebbfgs> steps:   1127    -170.5725697         32.18788188       54.39%  11.8             0.48836E-04        728.96    
 nebbfgs> Energy rose from     -3582.023964     to     -3581.010501     by      1.013462358     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.023964         0.000000000        -3581.010501         0.000000000    
 nebbfgs> Energy rose from     -3582.023964     to     -3581.941375     by     0.8258847718E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.023964         0.000000000        -3581.941375         0.000000000    
 nebbfgs> steps:   1128    -170.5721863         32.16374612       54.37%  11.8             0.14206E-03        728.96    
 nebbfgs> Energy rose from     -3582.015912     to     -3581.005669     by      1.010243020     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.015912         0.000000000        -3581.005669         0.000000000    
 nebbfgs> Energy rose from     -3582.015912     to     -3581.933676     by     0.8223670035E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.015912         0.000000000        -3581.933676         0.000000000    
 nebbfgs> steps:   1129    -170.5718046         32.14374552       54.35%  11.8             0.14189E-03        728.96    
 nebbfgs> Energy rose from     -3582.007896     to     -3580.994521     by      1.013375498     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.007896         0.000000000        -3580.994521         0.000000000    
 nebbfgs> Energy rose from     -3582.007896     to     -3581.925533     by     0.8236371089E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3582.007896         0.000000000        -3581.925533         0.000000000    
 nebbfgs> Increasing DNEB force constant to      750.8243244    
 nebbfgs> steps:   1130    -170.5714224         32.12457654       54.33%  11.8             0.14173E-03        750.82    
 nebbfgs> Energy rose from     -3581.999870     to     -3580.981404     by      1.018466262     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.999870         0.000000000        -3580.981404         0.000000000    
 nebbfgs> Energy rose from     -3581.999870     to     -3581.917160     by     0.8270973808E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.999870         0.000000000        -3581.917160         0.000000000    
 nebbfgs> steps:   1131    -170.5710386         33.06961595       54.31%  11.8             0.14165E-03        750.82    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.991810     to     -3581.705702     by     0.2861085399     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.991810         0.000000000        -3581.705702         0.000000000    
 nebbfgs> Energy rose from     -3581.991810     to     -3581.965499     by     0.2631079258E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.991810         0.000000000        -3581.965499         0.000000000    
 nebbfgs> steps:   1132    -170.5709145         33.06078823       54.31%  11.8             0.48695E-04        750.82    
 nebbfgs> Energy rose from     -3581.989204     to     -3581.028404     by     0.9607997636     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.989204         0.000000000        -3581.028404         0.000000000    
 nebbfgs> Energy rose from     -3581.989204     to     -3581.911582     by     0.7762115943E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.989204         0.000000000        -3581.911582         0.000000000    
 nebbfgs> steps:   1133    -170.5705545         33.03822047       54.29%  11.8             0.14161E-03        750.82    
 nebbfgs> Energy rose from     -3581.981644     to     -3581.022783     by     0.9588607153     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.981644         0.000000000        -3581.022783         0.000000000    
 nebbfgs> Energy rose from     -3581.981644     to     -3581.903917     by     0.7772718329E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.981644         0.000000000        -3581.903917         0.000000000    
 nebbfgs> steps:   1134    -170.5701938         33.01730129       54.27%  11.8             0.14152E-03        750.82    
 nebbfgs> Energy rose from     -3581.974070     to     -3581.011553     by     0.9625175758     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.974070         0.000000000        -3581.011553         0.000000000    
 nebbfgs> Energy rose from     -3581.974070     to     -3581.896176     by     0.7789415034E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.974070         0.000000000        -3581.896176         0.000000000    
 nebbfgs> Increasing DNEB force constant to      773.3490541    
 nebbfgs> steps:   1135    -170.5698325         32.99793971       54.25%  11.8             0.14136E-03        773.35    
 nebbfgs> Energy rose from     -3581.966482     to     -3580.999255     by     0.9672274357     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.966482         0.000000000        -3580.999255         0.000000000    
 nebbfgs> Energy rose from     -3581.966482     to     -3581.888197     by     0.7828523389E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.966482         0.000000000        -3581.888197         0.000000000    
 nebbfgs> steps:   1136    -170.5694693         33.96867227       54.22%  11.8             0.14128E-03        773.35    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.958855     to     -3581.687003     by     0.2718527796     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.958855         0.000000000        -3581.687003         0.000000000    
 nebbfgs> Energy rose from     -3581.958855     to     -3581.933942     by     0.2491312375E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.958855         0.000000000        -3581.933942         0.000000000    
 nebbfgs> steps:   1137    -170.5693518         33.95927457       54.22%  11.8             0.48620E-04        773.35    
 nebbfgs> Energy rose from     -3581.956388     to     -3581.043688     by     0.9127004062     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.956388         0.000000000        -3581.043688         0.000000000    
 nebbfgs> Energy rose from     -3581.956388     to     -3581.882938     by     0.7345029630E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.956388         0.000000000        -3581.882938         0.000000000    
 nebbfgs> steps:   1138    -170.5690113         33.93617935       54.20%  11.8             0.14133E-03        773.35    
 nebbfgs> Energy rose from     -3581.949237     to     -3581.040509     by     0.9087271711     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.949237         0.000000000        -3581.040509         0.000000000    
 nebbfgs> Energy rose from     -3581.949237     to     -3581.875699     by     0.7353786825E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.949237         0.000000000        -3581.875699         0.000000000    
 nebbfgs> steps:   1139    -170.5686701         33.91447622       54.18%  11.8             0.14122E-03        773.35    
 nebbfgs> Energy rose from     -3581.942071     to     -3581.025734     by     0.9163371255     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.942071         0.000000000        -3581.025734         0.000000000    
 nebbfgs> Energy rose from     -3581.942071     to     -3581.868337     by     0.7373382205E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.942071         0.000000000        -3581.868337         0.000000000    
 nebbfgs> Increasing DNEB force constant to      796.5495257    
 nebbfgs> steps:   1140    -170.5683282         33.89470476       54.15%  11.8             0.14096E-03        796.55    
 nebbfgs> Energy rose from     -3581.934893     to     -3581.009219     by     0.9256735030     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.934893         0.000000000        -3581.009219         0.000000000    
 nebbfgs> Energy rose from     -3581.934893     to     -3581.860673     by     0.7421934131E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.934893         0.000000000        -3581.860673         0.000000000    
 nebbfgs> steps:   1141    -170.5679843         34.89260531       54.13%  11.8             0.14084E-03        796.55    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.927670     to     -3581.672036     by     0.2556341174     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.927670         0.000000000        -3581.672036         0.000000000    
 nebbfgs> Energy rose from     -3581.927670     to     -3581.904204     by     0.2346600534E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.927670         0.000000000        -3581.904204         0.000000000    
 nebbfgs> steps:   1142    -170.5678736         34.88297798       54.13%  11.8             0.48452E-04        796.55    
 nebbfgs> Energy rose from     -3581.925346     to     -3581.049720     by     0.8756258998     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.925346         0.000000000        -3581.049720         0.000000000    
 nebbfgs> Energy rose from     -3581.925346     to     -3581.856166     by     0.6917959586E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.925346         0.000000000        -3581.856166         0.000000000    
 nebbfgs> steps:   1143    -170.5675536         34.86352183       54.10%  11.8             0.14075E-03        796.55    
 nebbfgs> Energy rose from     -3581.918626     to     -3581.046996     by     0.8716297313     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.918626         0.000000000        -3581.046996         0.000000000    
 nebbfgs> Energy rose from     -3581.918626     to     -3581.849115     by     0.6951063933E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.918626         0.000000000        -3581.849115         0.000000000    
 nebbfgs> steps:   1144    -170.5672317         34.84279412       54.08%  11.8             0.14066E-03        796.55    
 nebbfgs> Energy rose from     -3581.911865     to     -3581.026777     by     0.8850887177     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.911865         0.000000000        -3581.026777         0.000000000    
 nebbfgs> Energy rose from     -3581.911865     to     -3581.841952     by     0.6991357488E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.911865         0.000000000        -3581.841952         0.000000000    
 nebbfgs> Increasing DNEB force constant to      820.4460115    
 nebbfgs> steps:   1145    -170.5669083         34.82371558       54.06%  11.8             0.14046E-03        820.45    
 nebbfgs> Energy rose from     -3581.905075     to     -3581.010311     by     0.8947635664     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.905075         0.000000000        -3581.010311         0.000000000    
 nebbfgs> Energy rose from     -3581.905075     to     -3581.834666     by     0.7040859366E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.905075         0.000000000        -3581.834666         0.000000000    
 nebbfgs> steps:   1146    -170.5665828         35.84905148       54.04%  11.8             0.14039E-03        820.45    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.898239     to     -3581.653699     by     0.2445400333     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.898239         0.000000000        -3581.653699         0.000000000    
 nebbfgs> Energy rose from     -3581.898239     to     -3581.875963     by     0.2227556666E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.898239         0.000000000        -3581.875963         0.000000000    
 nebbfgs> steps:   1147    -170.5664778         35.83933465       54.03%  11.8             0.48226E-04        820.45    
 nebbfgs> Energy rose from     -3581.896034     to     -3581.039525     by     0.8565085336     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.896034         0.000000000        -3581.039525         0.000000000    
 nebbfgs> Energy rose from     -3581.896034     to     -3581.829982     by     0.6605237261E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.896034         0.000000000        -3581.829982         0.000000000    
 nebbfgs> steps:   1148    -170.5661732         35.81960474       54.01%  11.8             0.14034E-03        820.45    
 nebbfgs> Energy rose from     -3581.889637     to     -3581.035614     by     0.8540236165     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.889637         0.000000000        -3581.035614         0.000000000    
 nebbfgs> Energy rose from     -3581.889637     to     -3581.823207     by     0.6643049250E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.889637         0.000000000        -3581.823207         0.000000000    
 nebbfgs> steps:   1149    -170.5658665         35.79679788       53.99%  11.8             0.14026E-03        820.45    
 nebbfgs> Energy rose from     -3581.883196     to     -3581.014775     by     0.8684219176     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.883196         0.000000000        -3581.014775         0.000000000    
 nebbfgs> Energy rose from     -3581.883196     to     -3581.816250     by     0.6694618727E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.883196         0.000000000        -3581.816250         0.000000000    
 nebbfgs> Increasing DNEB force constant to      845.0593918    
 nebbfgs> steps:   1150    -170.5655578         35.77472942       53.96%  11.8             0.14014E-03        845.06    
 writeprofile> NEB profile was saved to file "neb.EofS.1150"
 nebbfgs> Energy rose from     -3581.876713     to     -3580.998905     by     0.8778080338     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.876713         0.000000000        -3580.998905         0.000000000    
 nebbfgs> Energy rose from     -3581.876713     to     -3581.809254     by     0.6745910866E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.876713         0.000000000        -3581.809254         0.000000000    
 nebbfgs> steps:   1151    -170.5652468         36.82481823       53.94%  11.8             0.14009E-03        845.06    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.870183     to     -3581.631916     by     0.2382666848     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.870183         0.000000000        -3581.631916         0.000000000    
 nebbfgs> Energy rose from     -3581.870183     to     -3581.848774     by     0.2140895581E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.870183         0.000000000        -3581.848774         0.000000000    
 nebbfgs> steps:   1152    -170.5651460         36.81389600       53.93%  11.8             0.48189E-04        845.06    
 nebbfgs> Energy rose from     -3581.868067     to     -3581.026873     by     0.8411941994     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.868067         0.000000000        -3581.026873         0.000000000    
 nebbfgs> Energy rose from     -3581.868067     to     -3581.804436     by     0.6363071222E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.868067         0.000000000        -3581.804436         0.000000000    
 nebbfgs> steps:   1153    -170.5648533         36.78703791       53.91%  11.8             0.14015E-03        845.06    
 nebbfgs> Energy rose from     -3581.861919     to     -3581.015205     by     0.8467139063     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.861919         0.000000000        -3581.015205         0.000000000    
 nebbfgs> Energy rose from     -3581.861919     to     -3581.797932     by     0.6398689184E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.861919         0.000000000        -3581.797932         0.000000000    
 nebbfgs> steps:   1154    -170.5645589         36.75682079       53.89%  11.7             0.14003E-03        845.06    
 nebbfgs> Energy rose from     -3581.855737     to     -3581.000111     by     0.8556262323     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.855737         0.000000000        -3581.000111         0.000000000    
 nebbfgs> Energy rose from     -3581.855737     to     -3581.791267     by     0.6446944804E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.855737         0.000000000        -3581.791267         0.000000000    
 nebbfgs> Increasing DNEB force constant to      870.4111736    
 nebbfgs> steps:   1155    -170.5642624         36.72709270       53.87%  11.7             0.13996E-03        870.41    
 nebbfgs> Energy rose from     -3581.849511     to     -3580.987497     by     0.8620130213     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.849511         0.000000000        -3580.987497         0.000000000    
 nebbfgs> Energy rose from     -3581.849511     to     -3581.784535     by     0.6497522905E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.849511         0.000000000        -3581.784535         0.000000000    
 nebbfgs> steps:   1156    -170.5639635         37.79683945       53.84%  11.7             0.13991E-03        870.41    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.843234     to     -3581.606094     by     0.2371401312     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.843234         0.000000000        -3581.606094         0.000000000    
 nebbfgs> steps:   1157    -170.5629755         37.63683895       53.76%  11.7             0.48472E-03        870.41    
 nebbfgs> Energy rose from     -3581.822485     to     -3580.993056     by     0.8294289480     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.822485         0.000000000        -3580.993056         0.000000000    
 nebbfgs> Energy rose from     -3581.822485     to     -3581.759662     by     0.6282219241E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.822485         0.000000000        -3581.759662         0.000000000    
 nebbfgs> steps:   1158    -170.5626861         37.59438399       53.74%  11.7             0.14000E-03        870.41    
 nebbfgs> Energy rose from     -3581.816408     to     -3581.022680     by     0.7937283742     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.816408         0.000000000        -3581.022680         0.000000000    
 nebbfgs> Energy rose from     -3581.816408     to     -3581.753628     by     0.6277949398E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.816408         0.000000000        -3581.753628         0.000000000    
 nebbfgs> steps:   1159    -170.5623953         37.55919079       53.72%  11.7             0.13971E-03        870.41    
 nebbfgs> Energy rose from     -3581.810301     to     -3581.009172     by     0.8011289557     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.810301         0.000000000        -3581.009172         0.000000000    
 nebbfgs> Energy rose from     -3581.810301     to     -3581.746804     by     0.6349727036E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.810301         0.000000000        -3581.746804         0.000000000    
 nebbfgs> Increasing DNEB force constant to      896.5235088    
 nebbfgs> steps:   1160    -170.5621012         37.53173416       53.69%  11.7             0.13932E-03        896.52    
 nebbfgs> Energy rose from     -3581.804126     to     -3580.988302     by     0.8158232649     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.804126         0.000000000        -3580.988302         0.000000000    
 nebbfgs> Energy rose from     -3581.804126     to     -3581.739715     by     0.6441101620E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.804126         0.000000000        -3581.739715         0.000000000    
 nebbfgs> steps:   1161    -170.5618031         38.63263017       53.67%  11.7             0.13911E-03        896.52    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.797865     to     -3581.575856     by     0.2220091359     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.797865         0.000000000        -3581.575856         0.000000000    
 nebbfgs> steps:   1162    -170.5608622         38.57643293       53.59%  11.7             0.48284E-03        896.52    
 nebbfgs> Energy rose from     -3581.778106     to     -3581.036627     by     0.7414788755     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.778106         0.000000000        -3581.036627         0.000000000    
 nebbfgs> Energy rose from     -3581.778106     to     -3581.718474     by     0.5963176999E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.778106         0.000000000        -3581.718474         0.000000000    
 nebbfgs> steps:   1163    -170.5605853         38.54245326       53.56%  11.7             0.13908E-03        896.52    
 nebbfgs> Energy rose from     -3581.772291     to     -3581.020687     by     0.7516035258     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.772291         0.000000000        -3581.020687         0.000000000    
 nebbfgs> Energy rose from     -3581.772291     to     -3581.713080     by     0.5921099526E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.772291         0.000000000        -3581.713080         0.000000000    
 nebbfgs> steps:   1164    -170.5603115         38.50961985       53.54%  11.7             0.13763E-03        896.52    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.766542     to     -3581.013501     by     0.7530402103     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.766542         0.000000000        -3581.013501         0.000000000    
 nebbfgs> Energy rose from     -3581.766542     to     -3581.707218     by     0.5932365736E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.766542         0.000000000        -3581.707218         0.000000000    
 nebbfgs> Increasing DNEB force constant to      923.4192141    
 nebbfgs> steps:   1165    -170.5600372         38.47960745       53.52%  11.7             0.13751E-03        923.42    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.760781     to     -3580.544657     by      1.216124195     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.760781         0.000000000        -3580.544657         0.000000000    
 nebbfgs> Energy rose from     -3581.760781     to     -3581.705032     by     0.5574906769E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.760781         0.000000000        -3581.705032         0.000000000    
 nebbfgs> steps:   1166    -170.5598046         39.76030077       53.49%  11.7             0.13434E-03        923.42    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.755897     to     -3577.085278     by      4.670619105     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.755897         0.000000000        -3577.085278         0.000000000    
 nebbfgs> Energy rose from     -3581.755897     to     -3581.685350     by     0.7054739150E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.755897         0.000000000        -3581.685350         0.000000000    
 nebbfgs> steps:   1167    -170.5596468         40.40460450       53.46%  11.7             0.13793E-03        923.42    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.752583     to     -3581.589169     by     0.1634138005     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.752583         0.000000000        -3581.589169         0.000000000    
 nebbfgs> steps:   1168    -170.5593368         39.50937567       53.45%  11.7             0.19974E-03        923.42    
 nebbfgs> Energy rose from     -3581.746073     to     -3581.452468     by     0.2936051978     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.746073         0.000000000        -3581.452468         0.000000000    
 nebbfgs> steps:   1169    -170.5583685         39.76625643       53.40%  11.7             0.44260E-03        923.42    
 nebbfgs> Energy rose from     -3581.725738     to     -3580.750424     by     0.9753145010     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.725738         0.000000000        -3580.750424         0.000000000    
 nebbfgs> Energy rose from     -3581.725738     to     -3581.653439     by     0.7229904089E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.725738         0.000000000        -3581.653439         0.000000000    
 nebbfgs> Increasing DNEB force constant to      951.1217905    
 nebbfgs> steps:   1170    -170.5580361         39.81392598       53.37%  11.7             0.13790E-03        951.12    
 nebbfgs> Energy rose from     -3581.718758     to     -3580.828111     by     0.8906469425     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.718758         0.000000000        -3580.828111         0.000000000    
 nebbfgs> Energy rose from     -3581.718758     to     -3581.647924     by     0.7083396685E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.718758         0.000000000        -3581.647924         0.000000000    
 nebbfgs> steps:   1171    -170.5577082         41.01411266       53.34%  11.7             0.13468E-03        951.12    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.711872     to     -3581.460513     by     0.2513585433     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.711872         0.000000000        -3581.460513         0.000000000    
 nebbfgs> Energy rose from     -3581.711872     to     -3581.689299     by     0.2257324425E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.711872         0.000000000        -3581.689299         0.000000000    
 nebbfgs> steps:   1172    -170.5576020         41.00220126       53.34%  11.7             0.49168E-04        951.12    
 nebbfgs> Energy rose from     -3581.709642     to     -3580.944298     by     0.7653442866     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.709642         0.000000000        -3580.944298         0.000000000    
 nebbfgs> Energy rose from     -3581.709642     to     -3581.646614     by     0.6302836749E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.709642         0.000000000        -3581.646614         0.000000000    
 nebbfgs> steps:   1173    -170.5573092         40.96623639       53.31%  11.7             0.13458E-03        951.12    
 nebbfgs> Energy rose from     -3581.703494     to     -3580.866439     by     0.8370552640     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.703494         0.000000000        -3580.866439         0.000000000    
 nebbfgs> Energy rose from     -3581.703494     to     -3581.638536     by     0.6495807023E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.703494         0.000000000        -3581.638536         0.000000000    
 nebbfgs> steps:   1174    -170.5570091         40.92008121       53.28%  11.6             0.13358E-03        951.12    
 nebbfgs> Energy rose from     -3581.697192     to     -3580.889094     by     0.8080981920     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.697192         0.000000000        -3580.889094         0.000000000    
 nebbfgs> Energy rose from     -3581.697192     to     -3581.631829     by     0.6536273860E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.697192         0.000000000        -3581.631829         0.000000000    
 nebbfgs> Increasing DNEB force constant to      979.6554442    
 nebbfgs> steps:   1175    -170.5567058         40.88013557       53.26%  11.6             0.13369E-03        979.66    
 writeprofile> NEB profile was saved to file "neb.EofS.1175"
 nebbfgs> Energy rose from     -3581.690822     to     -3580.808786     by     0.8820363334     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.690822         0.000000000        -3580.808786         0.000000000    
 nebbfgs> Energy rose from     -3581.690822     to     -3581.621807     by     0.6901489124E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.690822         0.000000000        -3581.621807         0.000000000    
 nebbfgs> steps:   1176    -170.5563871         42.06714839       53.23%  11.6             0.13360E-03        979.66    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.684129     to     -3581.428549     by     0.2555801026     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.684129         0.000000000        -3581.428549         0.000000000    
 nebbfgs> Energy rose from     -3581.684129     to     -3581.662853     by     0.2127606241E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.684129         0.000000000        -3581.662853         0.000000000    
 nebbfgs> steps:   1177    -170.5562879         42.03736883       53.22%  11.6             0.46680E-04        979.66    
 nebbfgs> Energy rose from     -3581.682046     to     -3580.905455     by     0.7765908666     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.682046         0.000000000        -3580.905455         0.000000000    
 nebbfgs> Energy rose from     -3581.682046     to     -3581.621990     by     0.6005532041E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.682046         0.000000000        -3581.621990         0.000000000    
 nebbfgs> steps:   1178    -170.5560110         41.97156296       53.19%  11.6             0.13340E-03        979.66    
 nebbfgs> Energy rose from     -3581.676232     to     -3580.932995     by     0.7432369305     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.676232         0.000000000        -3580.932995         0.000000000    
 nebbfgs> Energy rose from     -3581.676232     to     -3581.616211     by     0.6002103558E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.676232         0.000000000        -3581.616211         0.000000000    
 nebbfgs> steps:   1179    -170.5557327         41.91526048       53.16%  11.6             0.13325E-03        979.66    
 nebbfgs> Energy rose from     -3581.670387     to     -3580.904532     by     0.7658547443     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.670387         0.000000000        -3580.904532         0.000000000    
 nebbfgs> Energy rose from     -3581.670387     to     -3581.608769     by     0.6161808841E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.670387         0.000000000        -3581.608769         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1180    -170.5554470         41.87193370       53.14%  11.6             0.13299E-03        1000.0    
 nebbfgs> Energy rose from     -3581.664387     to     -3580.861605     by     0.8027818453     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.664387         0.000000000        -3580.861605         0.000000000    
 nebbfgs> Energy rose from     -3581.664387     to     -3581.600656     by     0.6373059829E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.664387         0.000000000        -3581.600656         0.000000000    
 nebbfgs> steps:   1181    -170.5551520         42.69501037       53.11%  11.6             0.13289E-03        1000.0    
 Search direction has positive projection onto gradient - reversing step
 nebbfgs> Energy rose from     -3581.658192     to     -3581.284658     by     0.3735338094     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.658192         0.000000000        -3581.284658         0.000000000    
 nebbfgs> Energy rose from     -3581.658192     to     -3581.630545     by     0.2764668158E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.658192         0.000000000        -3581.630545         0.000000000    
 nebbfgs> steps:   1182    -170.5550251         42.66226562       53.09%  11.6             0.68907E-04        1000.0    
 nebbfgs> Energy rose from     -3581.655527     to     -3580.981173     by     0.6743535829     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.655527         0.000000000        -3580.981173         0.000000000    
 nebbfgs> Energy rose from     -3581.655527     to     -3581.603742     by     0.5178456100E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.655527         0.000000000        -3581.603742         0.000000000    
 nebbfgs> steps:   1183    -170.5547861         42.60425310       53.07%  11.6             0.13322E-03        1000.0    
 nebbfgs> Energy rose from     -3581.650509     to     -3581.018599     by     0.6319101206     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.650509         0.000000000        -3581.018599         0.000000000    
 nebbfgs> Energy rose from     -3581.650509     to     -3581.599273     by     0.5123594322E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.650509         0.000000000        -3581.599273         0.000000000    
 nebbfgs> steps:   1184    -170.5545481         42.54597641       53.04%  11.6             0.13289E-03        1000.0    
 nebbfgs> Energy rose from     -3581.645510     to     -3581.006107     by     0.6394023183     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.645510         0.000000000        -3581.006107         0.000000000    
 nebbfgs> Energy rose from     -3581.645510     to     -3581.594300     by     0.5120915703E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.645510         0.000000000        -3581.594300         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1185    -170.5543105         42.47711963       53.02%  11.6             0.13243E-03        1000.0    
 nebbfgs> Energy rose from     -3581.640521     to     -3581.010382     by     0.6301387787     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.640521         0.000000000        -3581.010382         0.000000000    
 nebbfgs> Energy rose from     -3581.640521     to     -3581.589575     by     0.5094611027E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.640521         0.000000000        -3581.589575         0.000000000    
 nebbfgs> steps:   1186    -170.5540739         42.41796913       52.99%  11.6             0.13225E-03        1000.0    
 nebbfgs> Energy rose from     -3581.635552     to     -3581.020483     by     0.6150696693     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.635552         0.000000000        -3581.020483         0.000000000    
 nebbfgs> Energy rose from     -3581.635552     to     -3581.584772     by     0.5078086250E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.635552         0.000000000        -3581.584772         0.000000000    
 nebbfgs> steps:   1187    -170.5538375         42.35413810       52.96%  11.6             0.13195E-03        1000.0    
 nebbfgs> Energy rose from     -3581.630586     to     -3580.981065     by     0.6495215353     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.630586         0.000000000        -3580.981065         0.000000000    
 nebbfgs> Energy rose from     -3581.630586     to     -3581.579790     by     0.5079632948E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.630586         0.000000000        -3581.579790         0.000000000    
 nebbfgs> steps:   1188    -170.5536024         42.29312755       52.93%  11.6             0.13149E-03        1000.0    
 nebbfgs> Energy rose from     -3581.625651     to     -3581.010179     by     0.6154723230     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.625651         0.000000000        -3581.010179         0.000000000    
 nebbfgs> Energy rose from     -3581.625651     to     -3581.574753     by     0.5089751806E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.625651         0.000000000        -3581.574753         0.000000000    
 nebbfgs> steps:   1189    -170.5533654         42.23796020       52.91%  11.6             0.13147E-03        1000.0    
 nebbfgs> Energy rose from     -3581.620672     to     -3580.961062     by     0.6596108077     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.620672         0.000000000        -3580.961062         0.000000000    
 nebbfgs> Energy rose from     -3581.620672     to     -3581.567975     by     0.5269735521E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.620672         0.000000000        -3581.567975         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1190    -170.5531209         42.17657854       52.88%  11.6             0.13115E-03        1000.0    
 nebbfgs> Energy rose from     -3581.615540     to     -3580.974063     by     0.6414771106     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.615540         0.000000000        -3580.974063         0.000000000    
 nebbfgs> Energy rose from     -3581.615540     to     -3581.562787     by     0.5275283142E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.615540         0.000000000        -3581.562787         0.000000000    
 nebbfgs> steps:   1191    -170.5528753         42.12582255       52.85%  11.6             0.13112E-03        1000.0    
 nebbfgs> Energy rose from     -3581.610381     to     -3580.890008     by     0.7203735851     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.610381         0.000000000        -3580.890008         0.000000000    
 nebbfgs> Energy rose from     -3581.610381     to     -3581.553545     by     0.5683638554E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.610381         0.000000000        -3581.553545         0.000000000    
 nebbfgs> steps:   1192    -170.5526121         42.08410898       52.82%  11.6             0.13099E-03        1000.0    
 nebbfgs> Energy rose from     -3581.604855     to     -3580.886373     by     0.7184818296     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.604855         0.000000000        -3580.886373         0.000000000    
 nebbfgs> Energy rose from     -3581.604855     to     -3581.547745     by     0.5711000378E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.604855         0.000000000        -3581.547745         0.000000000    
 nebbfgs> steps:   1193    -170.5523474         42.04417113       52.79%  11.6             0.13098E-03        1000.0    
 nebbfgs> Energy rose from     -3581.599295     to     -3580.874909     by     0.7243863532     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.599295         0.000000000        -3580.874909         0.000000000    
 nebbfgs> Energy rose from     -3581.599295     to     -3581.541657     by     0.5763800052E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.599295         0.000000000        -3581.541657         0.000000000    
 nebbfgs> steps:   1194    -170.5520801         42.00581695       52.76%  11.6             0.13097E-03        1000.0    
 nebbfgs> Energy rose from     -3581.593683     to     -3580.861734     by     0.7319482178     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.593683         0.000000000        -3580.861734         0.000000000    
 nebbfgs> Energy rose from     -3581.593683     to     -3581.535470     by     0.5821221854E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.593683         0.000000000        -3581.535470         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1195    -170.5518102         41.96878498       52.73%  11.6             0.13096E-03        1000.0    
 nebbfgs> Energy rose from     -3581.588014     to     -3580.851271     by     0.7367425100     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.588014         0.000000000        -3580.851271         0.000000000    
 nebbfgs> Energy rose from     -3581.588014     to     -3581.529362     by     0.5865132972E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.588014         0.000000000        -3581.529362         0.000000000    
 nebbfgs> steps:   1196    -170.5515381         41.93250575       52.71%  11.6             0.13095E-03        1000.0    
 nebbfgs> Energy rose from     -3581.582300     to     -3580.841023     by     0.7412776061     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.582300         0.000000000        -3580.841023         0.000000000    
 nebbfgs> Energy rose from     -3581.582300     to     -3581.523221     by     0.5907881237E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.582300         0.000000000        -3581.523221         0.000000000    
 nebbfgs> steps:   1197    -170.5512640         41.89681612       52.68%  11.6             0.13095E-03        1000.0    
 nebbfgs> Energy rose from     -3581.576543     to     -3580.830678     by     0.7458653971     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.576543         0.000000000        -3580.830678         0.000000000    
 nebbfgs> Energy rose from     -3581.576543     to     -3581.517032     by     0.5951161496E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.576543         0.000000000        -3581.517032         0.000000000    
 nebbfgs> steps:   1198    -170.5509878         41.86157151       52.65%  11.6             0.13094E-03        1000.0    
 nebbfgs> Energy rose from     -3581.570743     to     -3580.818540     by     0.7522031710     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.570743         0.000000000        -3580.818540         0.000000000    
 nebbfgs> Energy rose from     -3581.570743     to     -3581.510713     by     0.6002999084E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.570743         0.000000000        -3581.510713         0.000000000    
 nebbfgs> steps:   1199    -170.5507091         41.82683507       52.62%  11.6             0.13093E-03        1000.0    
 nebbfgs> Energy rose from     -3581.564891     to     -3580.805415     by     0.7594761075     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.564891         0.000000000        -3580.805415         0.000000000    
 nebbfgs> Energy rose from     -3581.564891     to     -3581.504297     by     0.6059359558E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.564891         0.000000000        -3581.504297         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1200    -170.5504278         41.79252274       52.59%  11.6             0.13092E-03        1000.0    
 rwg> NEB coordinates were saved to xyz file "neb.1200.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1200"
 nebbfgs> Energy rose from     -3581.558983     to     -3580.791903     by     0.7670802654     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.558983         0.000000000        -3580.791903         0.000000000    
 nebbfgs> Energy rose from     -3581.558983     to     -3581.497813     by     0.6116995539E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.558983         0.000000000        -3581.497813         0.000000000    
 nebbfgs> steps:   1201    -170.5501438         41.75851499       52.56%  11.6             0.13091E-03        1000.0    
 nebbfgs> Energy rose from     -3581.553019     to     -3580.778318     by     0.7747012336     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.553019         0.000000000        -3580.778318         0.000000000    
 nebbfgs> Energy rose from     -3581.553019     to     -3581.491276     by     0.6174307522E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.553019         0.000000000        -3581.491276         0.000000000    
 nebbfgs> steps:   1202    -170.5498571         41.72469185       52.53%  11.5             0.13090E-03        1000.0    
 nebbfgs> Energy rose from     -3581.546998     to     -3580.764386     by     0.7826121882     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.546998         0.000000000        -3580.764386         0.000000000    
 nebbfgs> Energy rose from     -3581.546998     to     -3581.484672     by     0.6232686921E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.546998         0.000000000        -3581.484672         0.000000000    
 nebbfgs> steps:   1203    -170.5495677         41.69100816       52.50%  11.5             0.13089E-03        1000.0    
 nebbfgs> Energy rose from     -3581.540921     to     -3580.750063     by     0.7908575801     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.540921         0.000000000        -3580.750063         0.000000000    
 nebbfgs> Energy rose from     -3581.540921     to     -3581.477996     by     0.6292458574E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.540921         0.000000000        -3581.477996         0.000000000    
 nebbfgs> steps:   1204    -170.5492755         41.65743708       52.47%  11.5             0.13088E-03        1000.0    
 nebbfgs> Energy rose from     -3581.534785     to     -3580.735363     by     0.7994226581     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.534785         0.000000000        -3580.735363         0.000000000    
 nebbfgs> Energy rose from     -3581.534785     to     -3581.471249     by     0.6353638386E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.534785         0.000000000        -3581.471249         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1205    -170.5489805         41.62395601       52.44%  11.5             0.13088E-03        1000.0    
 nebbfgs> Energy rose from     -3581.528590     to     -3580.720387     by     0.8082029982     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.528590         0.000000000        -3580.720387         0.000000000    
 nebbfgs> Energy rose from     -3581.528590     to     -3581.464432     by     0.6415759713E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.528590         0.000000000        -3581.464432         0.000000000    
 nebbfgs> steps:   1206    -170.5486826         41.59053543       52.41%  11.5             0.13087E-03        1000.0    
 nebbfgs> Energy rose from     -3581.522334     to     -3580.705181     by     0.8171529890     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.522334         0.000000000        -3580.705181         0.000000000    
 nebbfgs> Energy rose from     -3581.522334     to     -3581.457548     by     0.6478607411E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.522334         0.000000000        -3581.457548         0.000000000    
 nebbfgs> steps:   1207    -170.5483818         41.55715372       52.38%  11.5             0.13086E-03        1000.0    
 nebbfgs> Energy rose from     -3581.516018     to     -3580.689761     by     0.8262572815     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.516018         0.000000000        -3580.689761         0.000000000    
 nebbfgs> Energy rose from     -3581.516018     to     -3581.450597     by     0.6542123502E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.516018         0.000000000        -3581.450597         0.000000000    
 nebbfgs> steps:   1208    -170.5480781         41.52379636       52.35%  11.5             0.13085E-03        1000.0    
 nebbfgs> Energy rose from     -3581.509640     to     -3580.674098     by     0.8355423406     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.509640         0.000000000        -3580.674098         0.000000000    
 nebbfgs> Energy rose from     -3581.509640     to     -3581.443575     by     0.6606473684E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.509640         0.000000000        -3581.443575         0.000000000    
 nebbfgs> steps:   1209    -170.5477714         41.49045413       52.32%  11.5             0.13084E-03        1000.0    
 nebbfgs> Energy rose from     -3581.503200     to     -3580.658165     by     0.8450347193     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.503200         0.000000000        -3580.658165         0.000000000    
 nebbfgs> Energy rose from     -3581.503200     to     -3581.436482     by     0.6671828290E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.503200         0.000000000        -3581.436482         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1210    -170.5474617         41.45711979       52.29%  11.5             0.13083E-03        1000.0    
 nebbfgs> Energy rose from     -3581.496696     to     -3580.641950     by     0.8547462720     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.496696         0.000000000        -3580.641950         0.000000000    
 nebbfgs> Energy rose from     -3581.496696     to     -3581.429314     by     0.6738270283E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.496696         0.000000000        -3581.429314         0.000000000    
 nebbfgs> steps:   1211    -170.5471490         41.42378846       52.26%  11.5             0.13082E-03        1000.0    
 nebbfgs> Energy rose from     -3581.490129     to     -3580.625461     by     0.8646682949     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.490129         0.000000000        -3580.625461         0.000000000    
 nebbfgs> Energy rose from     -3581.490129     to     -3581.422071     by     0.6805766156E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.490129         0.000000000        -3581.422071         0.000000000    
 nebbfgs> steps:   1212    -170.5468332         41.39045698       52.23%  11.5             0.13081E-03        1000.0    
 nebbfgs> Energy rose from     -3581.483497     to     -3580.608704     by     0.8747923307     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.483497         0.000000000        -3580.608704         0.000000000    
 nebbfgs> Energy rose from     -3581.483497     to     -3581.414754     by     0.6874279534E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.483497         0.000000000        -3581.414754         0.000000000    
 nebbfgs> steps:   1213    -170.5465142         41.35712304       52.20%  11.5             0.13080E-03        1000.0    
 nebbfgs> Energy rose from     -3581.476798     to     -3580.591680     by     0.8851184441     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.476798         0.000000000        -3580.591680         0.000000000    
 nebbfgs> Energy rose from     -3581.476798     to     -3581.407360     by     0.6943819058E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.476798         0.000000000        -3581.407360         0.000000000    
 nebbfgs> steps:   1214    -170.5461920         41.32378455       52.17%  11.5             0.13079E-03        1000.0    
 nebbfgs> Energy rose from     -3581.470033     to     -3580.574378     by     0.8956548084     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.470033         0.000000000        -3580.574378         0.000000000    
 nebbfgs> Energy rose from     -3581.470033     to     -3581.399888     by     0.7014435436E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.470033         0.000000000        -3581.399888         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1215    -170.5458666         41.29044000       52.14%  11.5             0.13078E-03        1000.0    
 nebbfgs> Energy rose from     -3581.463200     to     -3580.556790     by     0.9064093249     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.463200         0.000000000        -3580.556790         0.000000000    
 nebbfgs> Energy rose from     -3581.463200     to     -3581.392338     by     0.7086176402E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.463200         0.000000000        -3581.392338         0.000000000    
 nebbfgs> steps:   1216    -170.5455380         41.25708878       52.11%  11.5             0.13076E-03        1000.0    
 nebbfgs> Energy rose from     -3581.456297     to     -3580.538910     by     0.9173870478     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.456297         0.000000000        -3580.538910         0.000000000    
 nebbfgs> Energy rose from     -3581.456297     to     -3581.384707     by     0.7159073106E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.456297         0.000000000        -3581.384707         0.000000000    
 nebbfgs> steps:   1217    -170.5452060         41.22373093       52.08%  11.5             0.13075E-03        1000.0    
 nebbfgs> Energy rose from     -3581.449325     to     -3580.520735     by     0.9285900034     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.449325         0.000000000        -3580.520735         0.000000000    
 nebbfgs> Energy rose from     -3581.449325     to     -3581.376994     by     0.7233140088E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.449325         0.000000000        -3581.376994         0.000000000    
 nebbfgs> steps:   1218    -170.5448706         41.19036666       52.05%  11.5             0.13074E-03        1000.0    
 nebbfgs> Energy rose from     -3581.442282     to     -3580.502262     by     0.9400201539     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.442282         0.000000000        -3580.502262         0.000000000    
 nebbfgs> Energy rose from     -3581.442282     to     -3581.369198     by     0.7308391197E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.442282         0.000000000        -3581.369198         0.000000000    
 nebbfgs> steps:   1219    -170.5445318         41.15699618       52.02%  11.5             0.13073E-03        1000.0    
 nebbfgs> Energy rose from     -3581.435167     to     -3580.483487     by     0.9516804328     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.435167         0.000000000        -3580.483487         0.000000000    
 nebbfgs> Energy rose from     -3581.435167     to     -3581.361319     by     0.7384844899E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.435167         0.000000000        -3581.361319         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1220    -170.5441895         41.12361980       51.99%  11.5             0.13072E-03        1000.0    
 nebbfgs> Energy rose from     -3581.427979     to     -3580.464404     by     0.9635751497     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.427979         0.000000000        -3580.464404         0.000000000    
 nebbfgs> Energy rose from     -3581.427979     to     -3581.353354     by     0.7462526292E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.427979         0.000000000        -3581.353354         0.000000000    
 nebbfgs> steps:   1221    -170.5438436         41.09023802       51.96%  11.5             0.13070E-03        1000.0    
 nebbfgs> Energy rose from     -3581.420716     to     -3580.445008     by     0.9757086184     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.420716         0.000000000        -3580.445008         0.000000000    
 nebbfgs> Energy rose from     -3581.420716     to     -3581.345302     by     0.7541460098E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.420716         0.000000000        -3581.345302         0.000000000    
 nebbfgs> steps:   1222    -170.5434942         41.05685157       51.93%  11.5             0.13069E-03        1000.0    
 nebbfgs> Energy rose from     -3581.413378     to     -3580.425294     by     0.9880846868     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.413378         0.000000000        -3580.425294         0.000000000    
 nebbfgs> Energy rose from     -3581.413378     to     -3581.337162     by     0.7621668423E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.413378         0.000000000        -3581.337162         0.000000000    
 nebbfgs> steps:   1223    -170.5431411         41.02346121       51.90%  11.5             0.13068E-03        1000.0    
 nebbfgs> Energy rose from     -3581.405964     to     -3580.405257     by      1.000706389     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.405964         0.000000000        -3580.405257         0.000000000    
 nebbfgs> Energy rose from     -3581.405964     to     -3581.328932     by     0.7703169029E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.405964         0.000000000        -3581.328932         0.000000000    
 nebbfgs> steps:   1224    -170.5427843         40.99006777       51.87%  11.5             0.13066E-03        1000.0    
 nebbfgs> Energy rose from     -3581.398471     to     -3580.384895     by      1.013576621     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.398471         0.000000000        -3580.384895         0.000000000    
 nebbfgs> Energy rose from     -3581.398471     to     -3581.320611     by     0.7785978849E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.398471         0.000000000        -3581.320611         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1225    -170.5424238         40.95667207       51.84%  11.5             0.13065E-03        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1225"
 nebbfgs> Energy rose from     -3581.390900     to     -3580.364201     by      1.026698203     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.390900         0.000000000        -3580.364201         0.000000000    
 nebbfgs> Energy rose from     -3581.390900     to     -3581.312199     by     0.7870114280E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.390900         0.000000000        -3581.312199         0.000000000    
 nebbfgs> steps:   1226    -170.5420594         40.92327498       51.81%  11.5             0.13063E-03        1000.0    
 nebbfgs> Energy rose from     -3581.383248     to     -3580.343174     by      1.040074101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.383248         0.000000000        -3580.343174         0.000000000    
 nebbfgs> Energy rose from     -3581.383248     to     -3581.303692     by     0.7955592365E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.383248         0.000000000        -3581.303692         0.000000000    
 nebbfgs> steps:   1227    -170.5416912         40.88987736       51.78%  11.5             0.13062E-03        1000.0    
 nebbfgs> Energy rose from     -3581.375515     to     -3580.321808     by      1.053706981     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.375515         0.000000000        -3580.321808         0.000000000    
 nebbfgs> Energy rose from     -3581.375515     to     -3581.295091     by     0.8042428532E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.375515         0.000000000        -3581.295091         0.000000000    
 nebbfgs> steps:   1228    -170.5413190         40.85648008       51.75%  11.5             0.13060E-03        1000.0    
 nebbfgs> Energy rose from     -3581.367699     to     -3580.300100     by      1.067599285     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.367699         0.000000000        -3580.300100         0.000000000    
 nebbfgs> Energy rose from     -3581.367699     to     -3581.286393     by     0.8130637021E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.367699         0.000000000        -3581.286393         0.000000000    
 nebbfgs> steps:   1229    -170.5409428         40.82308392       51.72%  11.5             0.13058E-03        1000.0    
 nebbfgs> Energy rose from     -3581.359799     to     -3580.278046     by      1.081752963     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.359799         0.000000000        -3580.278046         0.000000000    
 nebbfgs> Energy rose from     -3581.359799     to     -3581.277597     by     0.8220229582E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.359799         0.000000000        -3581.277597         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1230    -170.5405626         40.78968963       51.69%  11.5             0.13056E-03        1000.0    
 nebbfgs> Energy rose from     -3581.351815     to     -3580.255645     by      1.096169790     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.351815         0.000000000        -3580.255645         0.000000000    
 nebbfgs> Energy rose from     -3581.351815     to     -3581.268702     by     0.8311217071E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.351815         0.000000000        -3581.268702         0.000000000    
 nebbfgs> steps:   1231    -170.5401782         40.75629783       51.66%  11.5             0.13055E-03        1000.0    
 nebbfgs> Energy rose from     -3581.343743     to     -3580.232892     by      1.110851137     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.343743         0.000000000        -3580.232892         0.000000000    
 nebbfgs> Energy rose from     -3581.343743     to     -3581.259707     by     0.8403608315E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.343743         0.000000000        -3581.259707         0.000000000    
 nebbfgs> steps:   1232    -170.5397897         40.72290901       51.63%  11.4             0.13053E-03        1000.0    
 nebbfgs> Energy rose from     -3581.335584     to     -3580.209786     by      1.125798254     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.335584         0.000000000        -3580.209786         0.000000000    
 nebbfgs> Energy rose from     -3581.335584     to     -3581.250610     by     0.8497411548E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.335584         0.000000000        -3581.250610         0.000000000    
 nebbfgs> steps:   1233    -170.5393969         40.68952348       51.60%  11.4             0.13051E-03        1000.0    
 nebbfgs> Energy rose from     -3581.327336     to     -3580.186324     by      1.141011904     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.327336         0.000000000        -3580.186324         0.000000000    
 nebbfgs> Energy rose from     -3581.327336     to     -3581.241409     by     0.8592632625E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.327336         0.000000000        -3581.241409         0.000000000    
 nebbfgs> steps:   1234    -170.5389999         40.65614138       51.57%  11.4             0.13049E-03        1000.0    
 nebbfgs> Energy rose from     -3581.318997     to     -3580.162504     by      1.156492710     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.318997         0.000000000        -3580.162504         0.000000000    
 nebbfgs> Energy rose from     -3581.318997     to     -3581.232104     by     0.8689276727E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.318997         0.000000000        -3581.232104         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1235    -170.5385984         40.62276260       51.54%  11.4             0.13047E-03        1000.0    
 nebbfgs> Energy rose from     -3581.310567     to     -3580.138326     by      1.172240717     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.310567         0.000000000        -3580.138326         0.000000000    
 nebbfgs> Energy rose from     -3581.310567     to     -3581.222693     by     0.8787346268E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.310567         0.000000000        -3581.222693         0.000000000    
 nebbfgs> steps:   1236    -170.5381925         40.58938676       51.51%  11.4             0.13044E-03        1000.0    
 nebbfgs> Energy rose from     -3581.302043     to     -3580.113787     by      1.188255908     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.302043         0.000000000        -3580.113787         0.000000000    
 nebbfgs> Energy rose from     -3581.302043     to     -3581.213175     by     0.8886843410E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.302043         0.000000000        -3581.213175         0.000000000    
 nebbfgs> steps:   1237    -170.5377822         40.55601319       51.48%  11.4             0.13042E-03        1000.0    
 nebbfgs> Energy rose from     -3581.293426     to     -3580.088888     by      1.204537608     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.293426         0.000000000        -3580.088888         0.000000000    
 nebbfgs> Energy rose from     -3581.293426     to     -3581.203548     by     0.8987767219E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.293426         0.000000000        -3581.203548         0.000000000    
 nebbfgs> steps:   1238    -170.5373673         40.52264090       51.45%  11.4             0.13040E-03        1000.0    
 nebbfgs> Energy rose from     -3581.284712     to     -3580.063627     by      1.221085227     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.284712         0.000000000        -3580.063627         0.000000000    
 nebbfgs> Energy rose from     -3581.284712     to     -3581.193811     by     0.9090117208E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.284712         0.000000000        -3581.193811         0.000000000    
 nebbfgs> steps:   1239    -170.5369477         40.48926852       51.42%  11.4             0.13037E-03        1000.0    
 nebbfgs> Energy rose from     -3581.275902     to     -3580.038005     by      1.237897332     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.275902         0.000000000        -3580.038005         0.000000000    
 nebbfgs> Energy rose from     -3581.275902     to     -3581.183963     by     0.9193888989E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.275902         0.000000000        -3581.183963         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1240    -170.5365235         40.45589429       51.39%  11.4             0.13035E-03        1000.0    
 nebbfgs> Energy rose from     -3581.266994     to     -3580.012021     by      1.254972816     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.266994         0.000000000        -3580.012021         0.000000000    
 nebbfgs> Energy rose from     -3581.266994     to     -3581.174003     by     0.9299079764E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.266994         0.000000000        -3581.174003         0.000000000    
 nebbfgs> steps:   1241    -170.5360945         40.42251605       51.36%  11.4             0.13032E-03        1000.0    
 nebbfgs> Energy rose from     -3581.257985     to     -3579.985676     by      1.272309394     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.257985         0.000000000        -3579.985676         0.000000000    
 nebbfgs> Energy rose from     -3581.257985     to     -3581.163929     by     0.9405681344E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.257985         0.000000000        -3581.163929         0.000000000    
 nebbfgs> steps:   1242    -170.5356608         40.38913119       51.33%  11.4             0.13030E-03        1000.0    
 nebbfgs> Energy rose from     -3581.248876     to     -3579.958971     by      1.289905592     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.248876         0.000000000        -3579.958971         0.000000000    
 nebbfgs> Energy rose from     -3581.248876     to     -3581.153740     by     0.9513689346E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.248876         0.000000000        -3581.153740         0.000000000    
 nebbfgs> steps:   1243    -170.5352222         40.35573662       51.29%  11.4             0.13027E-03        1000.0    
 nebbfgs> Energy rose from     -3581.239665     to     -3579.931907     by      1.307758109     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.239665         0.000000000        -3579.931907         0.000000000    
 nebbfgs> Energy rose from     -3581.239665     to     -3581.143434     by     0.9623091116E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.239665         0.000000000        -3581.143434         0.000000000    
 nebbfgs> steps:   1244    -170.5347786         40.32232878       51.26%  11.4             0.13024E-03        1000.0    
 nebbfgs> Energy rose from     -3581.230351     to     -3579.904485     by      1.325865422     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.230351         0.000000000        -3579.904485         0.000000000    
 nebbfgs> Energy rose from     -3581.230351     to     -3581.133012     by     0.9733882157E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.230351         0.000000000        -3581.133012         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1245    -170.5343301         40.28890361       51.23%  11.4             0.13021E-03        1000.0    
 nebbfgs> Energy rose from     -3581.220931     to     -3579.876708     by      1.344222829     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.220931         0.000000000        -3579.876708         0.000000000    
 nebbfgs> Energy rose from     -3581.220931     to     -3581.122471     by     0.9846043701E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.220931         0.000000000        -3581.122471         0.000000000    
 nebbfgs> steps:   1246    -170.5338765         40.25545648       51.20%  11.4             0.13018E-03        1000.0    
 nebbfgs> Energy rose from     -3581.211406     to     -3579.848576     by      1.362829445     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.211406         0.000000000        -3579.848576         0.000000000    
 nebbfgs> Energy rose from     -3581.211406     to     -3581.111810     by     0.9959574180E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.211406         0.000000000        -3581.111810         0.000000000    
 nebbfgs> steps:   1247    -170.5334178         40.22198232       51.17%  11.4             0.13015E-03        1000.0    
 nebbfgs> Energy rose from     -3581.201773     to     -3579.820095     by      1.381678236     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.201773         0.000000000        -3579.820095         0.000000000    
 nebbfgs> Energy rose from     -3581.201773     to     -3581.101028     by     0.1007444474     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.201773         0.000000000        -3581.101028         0.000000000    
 nebbfgs> steps:   1248    -170.5329539         40.18847533       51.14%  11.4             0.13012E-03        1000.0    
 nebbfgs> Energy rose from     -3581.192031     to     -3579.791261     by      1.400770548     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.192031         0.000000000        -3579.791261         0.000000000    
 nebbfgs> Energy rose from     -3581.192031     to     -3581.090125     by     0.1019066358     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.192031         0.000000000        -3581.090125         0.000000000    
 nebbfgs> steps:   1249    -170.5324848         40.15492948       51.11%  11.4             0.13009E-03        1000.0    
 nebbfgs> Energy rose from     -3581.182180     to     -3579.762085     by      1.420094693     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.182180         0.000000000        -3579.762085         0.000000000    
 nebbfgs> Energy rose from     -3581.182180     to     -3581.079098     by     0.1030818190     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.182180         0.000000000        -3581.079098         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1250    -170.5320104         40.12133755       51.08%  11.4             0.13006E-03        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1250"
 nebbfgs> Energy rose from     -3581.172218     to     -3579.732560     by      1.439658100     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.172218         0.000000000        -3579.732560         0.000000000    
 nebbfgs> Energy rose from     -3581.172218     to     -3581.067948     by     0.1042703400     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.172218         0.000000000        -3581.067948         0.000000000    
 nebbfgs> steps:   1251    -170.5315306         40.08769292       51.05%  11.4             0.13002E-03        1000.0    
 nebbfgs> Energy rose from     -3581.162143     to     -3579.702705     by      1.459438372     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.162143         0.000000000        -3579.702705         0.000000000    
 nebbfgs> Energy rose from     -3581.162143     to     -3581.056672     by     0.1054712570     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.162143         0.000000000        -3581.056672         0.000000000    
 nebbfgs> steps:   1252    -170.5310455         40.05398620       51.02%  11.4             0.12999E-03        1000.0    
 nebbfgs> Energy rose from     -3581.151955     to     -3579.672496     by      1.479458761     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.151955         0.000000000        -3579.672496         0.000000000    
 nebbfgs> Energy rose from     -3581.151955     to     -3581.045270     by     0.1066855795     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.151955         0.000000000        -3581.045270         0.000000000    
 nebbfgs> steps:   1253    -170.5305549         40.02021146       50.99%  11.4             0.12995E-03        1000.0    
 nebbfgs> Energy rose from     -3581.141652     to     -3579.641983     by      1.499669445     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.141652         0.000000000        -3579.641983         0.000000000    
 nebbfgs> Energy rose from     -3581.141652     to     -3581.033741     by     0.1079112210     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.141652         0.000000000        -3581.033741         0.000000000    
 nebbfgs> steps:   1254    -170.5300588         39.98635479       50.95%  11.4             0.12992E-03        1000.0    
 nebbfgs> Energy rose from     -3581.131234     to     -3579.611099     by      1.520134543     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.131234         0.000000000        -3579.611099         0.000000000    
 nebbfgs> Energy rose from     -3581.131234     to     -3581.022083     by     0.1091508841     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.131234         0.000000000        -3581.022083         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1255    -170.5295571         39.95241524       50.92%  11.4             0.12988E-03        1000.0    
 nebbfgs> Energy rose from     -3581.120698     to     -3579.579972     by      1.540726035     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.120698         0.000000000        -3579.579972         0.000000000    
 nebbfgs> Energy rose from     -3581.120698     to     -3581.010299     by     0.1103992767     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.120698         0.000000000        -3581.010299         0.000000000    
 nebbfgs> steps:   1256    -170.5290497         39.91836648       50.89%  11.4             0.12984E-03        1000.0    
 nebbfgs> Energy rose from     -3581.110045     to     -3579.548434     by      1.561610285     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.110045         0.000000000        -3579.548434         0.000000000    
 nebbfgs> Energy rose from     -3581.110045     to     -3580.998381     by     0.1116632596     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.110045         0.000000000        -3580.998381         0.000000000    
 nebbfgs> steps:   1257    -170.5285367         39.88422740       50.86%  11.4             0.12980E-03        1000.0    
 nebbfgs> Energy rose from     -3581.099272     to     -3579.516865     by      1.582407064     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.099272         0.000000000        -3579.516865         0.000000000    
 nebbfgs> Energy rose from     -3581.099272     to     -3580.986344     by     0.1129275730     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.099272         0.000000000        -3580.986344         0.000000000    
 nebbfgs> steps:   1258    -170.5280180         39.84993232       50.83%  11.4             0.12976E-03        1000.0    
 nebbfgs> Energy rose from     -3581.088379     to     -3579.484797     by      1.603582295     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.088379         0.000000000        -3579.484797         0.000000000    
 nebbfgs> Energy rose from     -3581.088379     to     -3580.974168     by     0.1142110892     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.088379         0.000000000        -3580.974168         0.000000000    
 nebbfgs> steps:   1259    -170.5274936         39.81556063       50.80%  11.4             0.12972E-03        1000.0    
 nebbfgs> Energy rose from     -3581.077365     to     -3579.453154     by      1.624210689     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.077365         0.000000000        -3579.453154         0.000000000    
 nebbfgs> Energy rose from     -3581.077365     to     -3580.961886     by     0.1154793300     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.077365         0.000000000        -3580.961886         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1260    -170.5269634         39.79198247       50.77%  11.4             0.12968E-03        1000.0    
 nebbfgs> Energy rose from     -3581.066231     to     -3579.422811     by      1.643420539     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.066231         0.000000000        -3579.422811         0.000000000    
 nebbfgs> Energy rose from     -3581.066231     to     -3580.949322     by     0.1169089713     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.066231         0.000000000        -3580.949322         0.000000000    
 nebbfgs> steps:   1261    -170.5264266         39.77489670       50.74%  11.4             0.12962E-03        1000.0    
 nebbfgs> Energy rose from     -3581.054959     to     -3579.395984     by      1.658974970     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.054959         0.000000000        -3579.395984         0.000000000    
 nebbfgs> Energy rose from     -3581.054959     to     -3580.936747     by     0.1182117598     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.054959         0.000000000        -3580.936747         0.000000000    
 nebbfgs> steps:   1262    -170.5258837         39.75788883       50.71%  11.4             0.12956E-03        1000.0    
 nebbfgs> Energy rose from     -3581.043558     to     -3579.366023     by      1.677535445     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.043558         0.000000000        -3579.366023         0.000000000    
 nebbfgs> Energy rose from     -3581.043558     to     -3580.923970     by     0.1195879489     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.043558         0.000000000        -3580.923970         0.000000000    
 nebbfgs> steps:   1263    -170.5253345         39.74148758       50.68%  11.4             0.12950E-03        1000.0    
 nebbfgs> Energy rose from     -3581.032025     to     -3579.336234     by      1.695790832     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.032025         0.000000000        -3579.336234         0.000000000    
 nebbfgs> Energy rose from     -3581.032025     to     -3580.911156     by     0.1208685465     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.032025         0.000000000        -3580.911156         0.000000000    
 nebbfgs> steps:   1264    -170.5247794         39.72527477       50.64%  11.4             0.12946E-03        1000.0    
 nebbfgs> Energy rose from     -3581.020367     to     -3579.305618     by      1.714748938     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.020367         0.000000000        -3579.305618         0.000000000    
 nebbfgs> Energy rose from     -3581.020367     to     -3580.898182     by     0.1221855600     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.020367         0.000000000        -3580.898182         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1265    -170.5242183         39.70964296       50.61%  11.4             0.12941E-03        1000.0    
 nebbfgs> Energy rose from     -3581.008583     to     -3579.276747     by      1.731836405     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.008583         0.000000000        -3579.276747         0.000000000    
 nebbfgs> Energy rose from     -3581.008583     to     -3580.885155     by     0.1234285026     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3581.008583         0.000000000        -3580.885155         0.000000000    
 nebbfgs> steps:   1266    -170.5236514         39.69410272       50.58%  11.3             0.12937E-03        1000.0    
 nebbfgs> Energy rose from     -3580.996679     to     -3579.247477     by      1.749202211     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.996679         0.000000000        -3579.247477         0.000000000    
 nebbfgs> Energy rose from     -3580.996679     to     -3580.871982     by     0.1246964284     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.996679         0.000000000        -3580.871982         0.000000000    
 nebbfgs> steps:   1267    -170.5230786         39.67915489       50.55%  11.3             0.12933E-03        1000.0    
 nebbfgs> Energy rose from     -3580.984651     to     -3579.218942     by      1.765709374     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.984651         0.000000000        -3579.218942         0.000000000    
 nebbfgs> Energy rose from     -3580.984651     to     -3580.858728     by     0.1259237777     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.984651         0.000000000        -3580.858728         0.000000000    
 nebbfgs> steps:   1268    -170.5225002         39.66420468       50.52%  11.3             0.12929E-03        1000.0    
 nebbfgs> Energy rose from     -3580.972505     to     -3579.189443     by      1.783061681     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.972505         0.000000000        -3579.189443         0.000000000    
 nebbfgs> Energy rose from     -3580.972505     to     -3580.845311     by     0.1271935732     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.972505         0.000000000        -3580.845311         0.000000000    
 nebbfgs> steps:   1269    -170.5219159         39.64989851       50.49%  11.3             0.12925E-03        1000.0    
 nebbfgs> Energy rose from     -3580.960235     to     -3579.160132     by      1.800102493     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.960235         0.000000000        -3579.160132         0.000000000    
 nebbfgs> Energy rose from     -3580.960235     to     -3580.831784     by     0.1284505893     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.960235         0.000000000        -3580.831784         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1270    -170.5213258         39.63558093       50.46%  11.3             0.12921E-03        1000.0    
 nebbfgs> Energy rose from     -3580.947843     to     -3579.130334     by      1.817508814     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.947843         0.000000000        -3579.130334         0.000000000    
 nebbfgs> Energy rose from     -3580.947843     to     -3580.818112     by     0.1297306812     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.947843         0.000000000        -3580.818112         0.000000000    
 nebbfgs> steps:   1271    -170.5207298         39.62192206       50.43%  11.3             0.12917E-03        1000.0    
 nebbfgs> Energy rose from     -3580.935327     to     -3579.100726     by      1.834600877     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.935327         0.000000000        -3579.100726         0.000000000    
 nebbfgs> Energy rose from     -3580.935327     to     -3580.804327     by     0.1309999163     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.935327         0.000000000        -3580.804327         0.000000000    
 nebbfgs> steps:   1272    -170.5201280         39.60824928       50.39%  11.3             0.12913E-03        1000.0    
 nebbfgs> Energy rose from     -3580.922687     to     -3579.070966     by      1.851721032     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.922687         0.000000000        -3579.070966         0.000000000    
 nebbfgs> Energy rose from     -3580.922687     to     -3580.790413     by     0.1322737886     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.922687         0.000000000        -3580.790413         0.000000000    
 nebbfgs> steps:   1273    -170.5195202         39.59521996       50.36%  11.3             0.12909E-03        1000.0    
 nebbfgs> Energy rose from     -3580.909924     to     -3579.041124     by      1.868800199     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.909924         0.000000000        -3579.041124         0.000000000    
 nebbfgs> Energy rose from     -3580.909924     to     -3580.776374     by     0.1335493721     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.909924         0.000000000        -3580.776374         0.000000000    
 nebbfgs> steps:   1274    -170.5189065         39.58217627       50.33%  11.3             0.12905E-03        1000.0    
 nebbfgs> Energy rose from     -3580.897036     to     -3579.011223     by      1.885812960     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.897036         0.000000000        -3579.011223         0.000000000    
 nebbfgs> Energy rose from     -3580.897036     to     -3580.762212     by     0.1348244623     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.897036         0.000000000        -3580.762212         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1275    -170.5182869         39.56977161       50.30%  11.3             0.12901E-03        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1275"
 nebbfgs> Energy rose from     -3580.884025     to     -3578.981071     by      1.902954221     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.884025         0.000000000        -3578.981071         0.000000000    
 nebbfgs> Energy rose from     -3580.884025     to     -3580.747915     by     0.1361104606     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.884025         0.000000000        -3580.747915         0.000000000    
 nebbfgs> steps:   1276    -170.5176614         39.55735236       50.27%  11.3             0.12897E-03        1000.0    
 nebbfgs> Energy rose from     -3580.870889     to     -3578.950980     by      1.919908362     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.870889         0.000000000        -3578.950980         0.000000000    
 nebbfgs> Energy rose from     -3580.870889     to     -3580.733499     by     0.1373899579     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.870889         0.000000000        -3580.733499         0.000000000    
 nebbfgs> steps:   1277    -170.5170299         39.54556313       50.24%  11.3             0.12893E-03        1000.0    
 nebbfgs> Energy rose from     -3580.857628     to     -3578.920553     by      1.937074977     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.857628         0.000000000        -3578.920553         0.000000000    
 nebbfgs> Energy rose from     -3580.857628     to     -3580.718943     by     0.1386847871     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.857628         0.000000000        -3580.718943         0.000000000    
 nebbfgs> steps:   1278    -170.5163924         39.53376987       50.21%  11.3             0.12889E-03        1000.0    
 nebbfgs> Energy rose from     -3580.844241     to     -3578.890242     by      1.953998556     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.844241         0.000000000        -3578.890242         0.000000000    
 nebbfgs> Energy rose from     -3580.844241     to     -3580.704271     by     0.1399699293     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.844241         0.000000000        -3580.704271         0.000000000    
 nebbfgs> steps:   1279    -170.5157490         39.52258806       50.17%  11.3             0.12885E-03        1000.0    
 nebbfgs> Energy rose from     -3580.830728     to     -3578.859559     by      1.971169082     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.830728         0.000000000        -3578.859559         0.000000000    
 nebbfgs> Energy rose from     -3580.830728     to     -3580.689456     by     0.1412721638     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.830728         0.000000000        -3580.689456         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1280    -170.5150995         39.51141468       50.14%  11.3             0.12881E-03        1000.0    
 nebbfgs> Energy rose from     -3580.817089     to     -3578.829011     by      1.988078704     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.817089         0.000000000        -3578.829011         0.000000000    
 nebbfgs> Energy rose from     -3580.817089     to     -3580.674526     by     0.1425636505     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.817089         0.000000000        -3580.674526         0.000000000    
 nebbfgs> steps:   1281    -170.5144440         39.50083372       50.11%  11.3             0.12877E-03        1000.0    
 nebbfgs> Energy rose from     -3580.803324     to     -3578.798093     by      2.005231873     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.803324         0.000000000        -3578.798093         0.000000000    
 nebbfgs> Energy rose from     -3580.803324     to     -3580.659452     by     0.1438721294     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.803324         0.000000000        -3580.659452         0.000000000    
 nebbfgs> steps:   1282    -170.5137825         39.49026880       50.08%  11.3             0.12873E-03        1000.0    
 nebbfgs> Energy rose from     -3580.789432     to     -3578.767285     by      2.022147256     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.789432         0.000000000        -3578.767285         0.000000000    
 nebbfgs> Energy rose from     -3580.789432     to     -3580.644261     by     0.1451709967     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.789432         0.000000000        -3580.644261         0.000000000    
 nebbfgs> steps:   1283    -170.5131149         39.48027845       50.05%  11.3             0.12869E-03        1000.0    
 nebbfgs> Energy rose from     -3580.775413     to     -3578.736126     by      2.039287430     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.775413         0.000000000        -3578.736126         0.000000000    
 nebbfgs> Energy rose from     -3580.775413     to     -3580.628927     by     0.1464858921     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.775413         0.000000000        -3580.628927         0.000000000    
 nebbfgs> steps:   1284    -170.5124412         39.47030965       50.02%  11.3             0.12865E-03        1000.0    
 nebbfgs> Energy rose from     -3580.761266     to     -3578.705033     by      2.056232742     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.761266         0.000000000        -3578.705033         0.000000000    
 nebbfgs> Energy rose from     -3580.761266     to     -3580.613472     by     0.1477933793     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.761266         0.000000000        -3580.613472         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1285    -170.5117615         39.46090118       49.99%  11.3             0.12861E-03        1000.0    
 nebbfgs> Energy rose from     -3580.746991     to     -3578.673721     by      2.073270338     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.746991         0.000000000        -3578.673721         0.000000000    
 nebbfgs> Energy rose from     -3580.746991     to     -3580.597884     by     0.1491071462     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.746991         0.000000000        -3580.597884         0.000000000    
 nebbfgs> steps:   1286    -170.5110756         39.45151770       49.95%  11.3             0.12857E-03        1000.0    
 nebbfgs> Energy rose from     -3580.732588     to     -3578.642433     by      2.090155072     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.732588         0.000000000        -3578.642433         0.000000000    
 nebbfgs> Energy rose from     -3580.732588     to     -3580.582173     by     0.1504151295     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.732588         0.000000000        -3580.582173         0.000000000    
 nebbfgs> steps:   1287    -170.5103837         39.44266997       49.92%  11.3             0.12853E-03        1000.0    
 nebbfgs> Energy rose from     -3580.718057     to     -3578.610865     by      2.107192055     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.718057         0.000000000        -3578.610865         0.000000000    
 nebbfgs> Energy rose from     -3580.718057     to     -3580.566321     by     0.1517364749     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.718057         0.000000000        -3580.566321         0.000000000    
 nebbfgs> steps:   1288    -170.5096856         39.43384172       49.89%  11.3             0.12849E-03        1000.0    
 nebbfgs> Energy rose from     -3580.703398     to     -3578.579222     by      2.124175740     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.703398         0.000000000        -3578.579222         0.000000000    
 nebbfgs> Energy rose from     -3580.703398     to     -3580.550339     by     0.1530589541     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.703398         0.000000000        -3580.550339         0.000000000    
 nebbfgs> steps:   1289    -170.5089814         39.42554352       49.86%  11.3             0.12846E-03        1000.0    
 nebbfgs> Energy rose from     -3580.688609     to     -3578.547351     by      2.141257808     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.688609         0.000000000        -3578.547351         0.000000000    
 nebbfgs> Energy rose from     -3580.688609     to     -3580.534219     by     0.1543904849     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.688609         0.000000000        -3580.534219         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1290    -170.5082710         39.41724094       49.83%  11.3             0.12842E-03        1000.0    
 nebbfgs> Energy rose from     -3580.673690     to     -3578.515386     by      2.158303996     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.673690         0.000000000        -3578.515386         0.000000000    
 nebbfgs> Energy rose from     -3580.673690     to     -3580.517967     by     0.1557228742     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.673690         0.000000000        -3580.517967         0.000000000    
 nebbfgs> steps:   1291    -170.5075544         39.40947252       49.80%  11.3             0.12838E-03        1000.0    
 nebbfgs> Energy rose from     -3580.658641     to     -3578.483223     by      2.175418469     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.658641         0.000000000        -3578.483223         0.000000000    
 nebbfgs> Energy rose from     -3580.658641     to     -3580.501579     by     0.1570627364     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.658641         0.000000000        -3580.501579         0.000000000    
 nebbfgs> steps:   1292    -170.5068315         39.40168242       49.77%  11.3             0.12834E-03        1000.0    
 nebbfgs> Energy rose from     -3580.643462     to     -3578.450918     by      2.192543722     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.643462         0.000000000        -3578.450918         0.000000000    
 nebbfgs> Energy rose from     -3580.643462     to     -3580.485055     by     0.1584065379     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.643462         0.000000000        -3580.485055         0.000000000    
 nebbfgs> steps:   1293    -170.5061024         39.39442059       49.73%  11.3             0.12830E-03        1000.0    
 nebbfgs> Energy rose from     -3580.628151     to     -3578.418441     by      2.209709156     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.628151         0.000000000        -3578.418441         0.000000000    
 nebbfgs> Energy rose from     -3580.628151     to     -3580.468394     by     0.1597563373     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.628151         0.000000000        -3580.468394         0.000000000    
 nebbfgs> steps:   1294    -170.5053670         39.38711756       49.70%  11.3             0.12825E-03        1000.0    
 nebbfgs> Energy rose from     -3580.612708     to     -3578.385810     by      2.226897332     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.612708         0.000000000        -3578.385810         0.000000000    
 nebbfgs> Energy rose from     -3580.612708     to     -3580.451597     by     0.1611105124     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.612708         0.000000000        -3580.451597         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1295    -170.5046254         39.38033844       49.67%  11.3             0.12821E-03        1000.0    
 nebbfgs> Energy rose from     -3580.597132     to     -3578.353034     by      2.244098338     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.597132         0.000000000        -3578.353034         0.000000000    
 nebbfgs> Energy rose from     -3580.597132     to     -3580.434663     by     0.1624689522     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.597132         0.000000000        -3580.434663         0.000000000    
 nebbfgs> steps:   1296    -170.5038774         39.37348354       49.64%  11.3             0.12817E-03        1000.0    
 nebbfgs> Energy rose from     -3580.581424     to     -3578.320076     by      2.261348116     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.581424         0.000000000        -3578.320076         0.000000000    
 nebbfgs> Energy rose from     -3580.581424     to     -3580.417591     by     0.1638332548     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.581424         0.000000000        -3580.417591         0.000000000    
 nebbfgs> steps:   1297    -170.5031230         39.36715080       49.61%  11.3             0.12813E-03        1000.0    
 nebbfgs> Energy rose from     -3580.565583     to     -3578.286968     by      2.278614844     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.565583         0.000000000        -3578.286968         0.000000000    
 nebbfgs> Energy rose from     -3580.565583     to     -3580.400381     by     0.1652021489     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.565583         0.000000000        -3580.400381         0.000000000    
 nebbfgs> steps:   1298    -170.5023623         39.36070486       49.58%  11.3             0.12809E-03        1000.0    
 nebbfgs> Energy rose from     -3580.549608     to     -3578.253655     by      2.295952681     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.549608         0.000000000        -3578.253655         0.000000000    
 nebbfgs> Energy rose from     -3580.549608     to     -3580.383030     by     0.1665782101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.549608         0.000000000        -3580.383030         0.000000000    
 nebbfgs> steps:   1299    -170.5015951         39.35477890       49.55%  11.3             0.12805E-03        1000.0    
 nebbfgs> Energy rose from     -3580.533498     to     -3578.220193     by      2.313305527     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.533498         0.000000000        -3578.220193         0.000000000    
 nebbfgs> Energy rose from     -3580.533498     to     -3580.365539     by     0.1679587310     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.533498         0.000000000        -3580.365539         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1300    -170.5008216         39.34869802       49.51%  11.3             0.12801E-03        1000.0    
 rwg> NEB coordinates were saved to xyz file "neb.1300.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1300"
 nebbfgs> Energy rose from     -3580.517253     to     -3578.186519     by      2.330734615     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.517253         0.000000000        -3578.186519         0.000000000    
 nebbfgs> Energy rose from     -3580.517253     to     -3580.347907     by     0.1693466406     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.517253         0.000000000        -3580.347907         0.000000000    
 nebbfgs> steps:   1301    -170.5000416         39.34313193       49.48%  11.3             0.12797E-03        1000.0    
 nebbfgs> Energy rose from     -3580.500873     to     -3578.152693     by      2.348179957     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.500873         0.000000000        -3578.152693         0.000000000    
 nebbfgs> Energy rose from     -3580.500873     to     -3580.330134     by     0.1707390281     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.500873         0.000000000        -3580.330134         0.000000000    
 nebbfgs> steps:   1302    -170.4992551         39.33736275       49.45%  11.3             0.12793E-03        1000.0    
 nebbfgs> Energy rose from     -3580.484356     to     -3578.118655     by      2.365701332     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.484356         0.000000000        -3578.118655         0.000000000    
 nebbfgs> Energy rose from     -3580.484356     to     -3580.312218     by     0.1721386039     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.484356         0.000000000        -3580.312218         0.000000000    
 nebbfgs> steps:   1303    -170.4984620         39.33210069       49.42%  11.3             0.12789E-03        1000.0    
 nebbfgs> Energy rose from     -3580.467703     to     -3578.084446     by      2.383256666     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.467703         0.000000000        -3578.084446         0.000000000    
 nebbfgs> Energy rose from     -3580.467703     to     -3580.294159     by     0.1735437932     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.467703         0.000000000        -3580.294159         0.000000000    
 nebbfgs> steps:   1304    -170.4976625         39.32658066       49.39%  11.2             0.12784E-03        1000.0    
 nebbfgs> Energy rose from     -3580.450912     to     -3578.050004     by      2.400907408     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.450912         0.000000000        -3578.050004         0.000000000    
 nebbfgs> Energy rose from     -3580.450912     to     -3580.275954     by     0.1749574403     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.450912         0.000000000        -3580.275954         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1305    -170.4968563         39.32155573       49.36%  11.2             0.12780E-03        1000.0    
 nebbfgs> Energy rose from     -3580.433983     to     -3578.015378     by      2.418604649     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.433983         0.000000000        -3578.015378         0.000000000    
 nebbfgs> Energy rose from     -3580.433983     to     -3580.257605     by     0.1763774196     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.433983         0.000000000        -3580.257605         0.000000000    
 nebbfgs> steps:   1306    -170.4960435         39.31621493       49.32%  11.2             0.12776E-03        1000.0    
 nebbfgs> Energy rose from     -3580.416914     to     -3577.980521     by      2.436393353     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.416914         0.000000000        -3577.980521         0.000000000    
 nebbfgs> Energy rose from     -3580.416914     to     -3580.239109     by     0.1778053905     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.416914         0.000000000        -3580.239109         0.000000000    
 nebbfgs> steps:   1307    -170.4952241         39.31134994       49.29%  11.2             0.12772E-03        1000.0    
 nebbfgs> Energy rose from     -3580.399707     to     -3577.945464     by      2.454243015     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.399707         0.000000000        -3577.945464         0.000000000    
 nebbfgs> Energy rose from     -3580.399707     to     -3580.220466     by     0.1792404592     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.399707         0.000000000        -3580.220466         0.000000000    
 nebbfgs> steps:   1308    -170.4943980         39.30610469       49.26%  11.2             0.12767E-03        1000.0    
 nebbfgs> Energy rose from     -3580.382358     to     -3577.910168     by      2.472190047     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.382358         0.000000000        -3577.910168         0.000000000    
 nebbfgs> Energy rose from     -3580.382358     to     -3580.201675     by     0.1806837534     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.382358         0.000000000        -3580.201675         0.000000000    
 nebbfgs> steps:   1309    -170.4935652         39.30130984       49.23%  11.2             0.12763E-03        1000.0    
 nebbfgs> Energy rose from     -3580.364869     to     -3577.874650     by      2.490219388     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.364869         0.000000000        -3577.874650         0.000000000    
 nebbfgs> Energy rose from     -3580.364869     to     -3580.182734     by     0.1821353975     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.364869         0.000000000        -3580.182734         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1310    -170.4927256         39.29606274       49.20%  11.2             0.12759E-03        1000.0    
 nebbfgs> Energy rose from     -3580.347238     to     -3577.838884     by      2.508354019     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.347238         0.000000000        -3577.838884         0.000000000    
 nebbfgs> Energy rose from     -3580.347238     to     -3580.163642     by     0.1835955976     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.347238         0.000000000        -3580.163642         0.000000000    
 nebbfgs> steps:   1311    -170.4918792         39.29123319       49.17%  11.2             0.12754E-03        1000.0    
 nebbfgs> Energy rose from     -3580.329464     to     -3577.802871     by      2.526592348     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.329464         0.000000000        -3577.802871         0.000000000    
 nebbfgs> Energy rose from     -3580.329464     to     -3580.144398     by     0.1850653143     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.329464         0.000000000        -3580.144398         0.000000000    
 nebbfgs> steps:   1312    -170.4910260         39.28587277       49.14%  11.2             0.12750E-03        1000.0    
 nebbfgs> Energy rose from     -3580.311546     to     -3577.766599     by      2.544946504     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.311546         0.000000000        -3577.766599         0.000000000    
 nebbfgs> Energy rose from     -3580.311546     to     -3580.125002     by     0.1865440139     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.311546         0.000000000        -3580.125002         0.000000000    
 nebbfgs> steps:   1313    -170.4901659         39.28088866       49.10%  11.2             0.12746E-03        1000.0    
 nebbfgs> Energy rose from     -3580.293484     to     -3577.730058     by      2.563426083     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.293484         0.000000000        -3577.730058         0.000000000    
 nebbfgs> Energy rose from     -3580.293484     to     -3580.105450     by     0.1880333393     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.293484         0.000000000        -3580.105450         0.000000000    
 nebbfgs> steps:   1314    -170.4892988         39.27528605       49.07%  11.2             0.12741E-03        1000.0    
 nebbfgs> Energy rose from     -3580.275276     to     -3577.693273     by      2.582002196     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.275276         0.000000000        -3577.693273         0.000000000    
 nebbfgs> Energy rose from     -3580.275276     to     -3580.085745     by     0.1895306191     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.275276         0.000000000        -3580.085745         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1315    -170.4884248         39.27001289       49.04%  11.2             0.12737E-03        1000.0    
 nebbfgs> Energy rose from     -3580.256921     to     -3577.656196     by      2.600725079     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.256921         0.000000000        -3577.656196         0.000000000    
 nebbfgs> Energy rose from     -3580.256921     to     -3580.065882     by     0.1910395014     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.256921         0.000000000        -3580.065882         0.000000000    
 nebbfgs> steps:   1316    -170.4875438         39.26401530       49.01%  11.2             0.12732E-03        1000.0    
 nebbfgs> Energy rose from     -3580.238420     to     -3577.618795     by      2.619625061     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.238420         0.000000000        -3577.618795         0.000000000    
 nebbfgs> Energy rose from     -3580.238420     to     -3580.045859     by     0.1925603209     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.238420         0.000000000        -3580.045859         0.000000000    
 nebbfgs> steps:   1317    -170.4866557         39.25829116       48.98%  11.2             0.12727E-03        1000.0    
 nebbfgs> Energy rose from     -3580.219769     to     -3577.581065     by      2.638704201     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.219769         0.000000000        -3577.581065         0.000000000    
 nebbfgs> Energy rose from     -3580.219769     to     -3580.025675     by     0.1940943130     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.219769         0.000000000        -3580.025675         0.000000000    
 nebbfgs> steps:   1318    -170.4857604         39.25172937       48.95%  11.2             0.12723E-03        1000.0    
 nebbfgs> Energy rose from     -3580.200969     to     -3577.543007     by      2.657961609     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.200969         0.000000000        -3577.543007         0.000000000    
 nebbfgs> Energy rose from     -3580.200969     to     -3580.005329     by     0.1956400974     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.200969         0.000000000        -3580.005329         0.000000000    
 nebbfgs> steps:   1319    -170.4848580         39.24537296       48.92%  11.2             0.12718E-03        1000.0    
 nebbfgs> Energy rose from     -3580.182018     to     -3577.504602     by      2.677415680     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.182018         0.000000000        -3577.504602         0.000000000    
 nebbfgs> Energy rose from     -3580.182018     to     -3579.984818     by     0.1971996301     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.182018         0.000000000        -3579.984818         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1320    -170.4839483         39.23804764       48.88%  11.2             0.12713E-03        1000.0    
 nebbfgs> Energy rose from     -3580.162915     to     -3577.465833     by      2.697081726     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.162915         0.000000000        -3577.465833         0.000000000    
 nebbfgs> Energy rose from     -3580.162915     to     -3579.964142     by     0.1987724274     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.162915         0.000000000        -3579.964142         0.000000000    
 nebbfgs> steps:   1321    -170.4830313         39.23085107       48.85%  11.2             0.12709E-03        1000.0    
 nebbfgs> Energy rose from     -3580.143658     to     -3577.426670     by      2.716987857     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.143658         0.000000000        -3577.426670         0.000000000    
 nebbfgs> Energy rose from     -3580.143658     to     -3579.943297     by     0.2003609440     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.143658         0.000000000        -3579.943297         0.000000000    
 nebbfgs> steps:   1322    -170.4821070         39.22253351       48.82%  11.2             0.12704E-03        1000.0    
 nebbfgs> Energy rose from     -3580.124247     to     -3577.387098     by      2.737148819     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.124247         0.000000000        -3577.387098         0.000000000    
 nebbfgs> Energy rose from     -3580.124247     to     -3579.922282     by     0.2019646903     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.124247         0.000000000        -3579.922282         0.000000000    
 nebbfgs> steps:   1323    -170.4811752         39.21425869       48.79%  11.2             0.12699E-03        1000.0    
 nebbfgs> Energy rose from     -3580.104679     to     -3577.347081     by      2.757597555     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.104679         0.000000000        -3577.347081         0.000000000    
 nebbfgs> Energy rose from     -3580.104679     to     -3579.901092     by     0.2035862091     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.104679         0.000000000        -3579.901092         0.000000000    
 nebbfgs> steps:   1324    -170.4802358         39.20469506       48.76%  11.2             0.12694E-03        1000.0    
 nebbfgs> Energy rose from     -3580.084953     to     -3577.306606     by      2.778347282     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.084953         0.000000000        -3577.306606         0.000000000    
 nebbfgs> Energy rose from     -3580.084953     to     -3579.879728     by     0.2052248668     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.084953         0.000000000        -3579.879728         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1325    -170.4792889         39.19507846       48.73%  11.2             0.12689E-03        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1325"
 nebbfgs> Energy rose from     -3580.065068     to     -3577.265629     by      2.799438783     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.065068         0.000000000        -3577.265629         0.000000000    
 nebbfgs> Energy rose from     -3580.065068     to     -3579.858184     by     0.2068834374     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.065068         0.000000000        -3579.858184         0.000000000    
 nebbfgs> steps:   1326    -170.4783343         39.18398008       48.70%  11.2             0.12684E-03        1000.0    
 nebbfgs> Energy rose from     -3580.045021     to     -3577.224138     by      2.820883045     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.045021         0.000000000        -3577.224138         0.000000000    
 nebbfgs> Energy rose from     -3580.045021     to     -3579.836460     by     0.2085612009     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.045021         0.000000000        -3579.836460         0.000000000    
 nebbfgs> steps:   1327    -170.4773720         39.17272365       48.66%  11.2             0.12679E-03        1000.0    
 nebbfgs> Energy rose from     -3580.024811     to     -3577.182070     by      2.842741552     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.024811         0.000000000        -3577.182070         0.000000000    
 nebbfgs> Energy rose from     -3580.024811     to     -3579.814550     by     0.2102618253     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.024811         0.000000000        -3579.814550         0.000000000    
 nebbfgs> steps:   1328    -170.4764017         39.15976512       48.63%  11.2             0.12674E-03        1000.0    
 nebbfgs> Energy rose from     -3580.004437     to     -3577.139422     by      2.865014613     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.004437         0.000000000        -3577.139422         0.000000000    
 nebbfgs> Energy rose from     -3580.004437     to     -3579.792453     by     0.2119840832     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3580.004437         0.000000000        -3579.792453         0.000000000    
 nebbfgs> steps:   1329    -170.4754236         39.14653836       48.60%  11.2             0.12669E-03        1000.0    
 nebbfgs> Energy rose from     -3579.983895     to     -3577.096096     by      2.887799386     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.983895         0.000000000        -3577.096096         0.000000000    
 nebbfgs> Energy rose from     -3579.983895     to     -3579.770162     by     0.2137331361     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.983895         0.000000000        -3579.770162         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1330    -170.4744373         39.13135760       48.57%  11.2             0.12664E-03        1000.0    
 nebbfgs> Energy rose from     -3579.963184     to     -3577.052126     by      2.911057556     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.963184         0.000000000        -3577.052126         0.000000000    
 nebbfgs> Energy rose from     -3579.963184     to     -3579.747678     by     0.2155059455     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.963184         0.000000000        -3579.747678         0.000000000    
 nebbfgs> steps:   1331    -170.4734429         39.11580168       48.54%  11.2             0.12659E-03        1000.0    
 nebbfgs> Energy rose from     -3579.942301     to     -3577.007340     by      2.934960615     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.942301         0.000000000        -3577.007340         0.000000000    
 nebbfgs> Energy rose from     -3579.942301     to     -3579.724990     by     0.2173108518     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.942301         0.000000000        -3579.724990         0.000000000    
 nebbfgs> Energy rose from     -3579.942301     to     -3579.921244     by     0.2105710318E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.942301         0.000000000        -3579.921244         0.000000000    
 nebbfgs> steps:   1332    -170.4733430         39.11407941       48.54%  11.2             0.12653E-04        1000.0    
 nebbfgs> Energy rose from     -3579.940202     to     -3576.998296     by      2.941905831     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.940202         0.000000000        -3576.998296         0.000000000    
 nebbfgs> Energy rose from     -3579.940202     to     -3579.722471     by     0.2177314250     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.940202         0.000000000        -3579.722471         0.000000000    
 nebbfgs> Energy rose from     -3579.940202     to     -3579.919107     by     0.2109512403E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.940202         0.000000000        -3579.919107         0.000000000    
 nebbfgs> steps:   1333    -170.4732428         39.11258243       48.53%  11.2             0.12649E-04        1000.0    
 nebbfgs> Energy rose from     -3579.938099     to     -3576.989732     by      2.948367042     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.938099         0.000000000        -3576.989732         0.000000000    
 nebbfgs> Energy rose from     -3579.938099     to     -3579.719978     by     0.2181211573     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.938099         0.000000000        -3579.719978         0.000000000    
 nebbfgs> Energy rose from     -3579.938099     to     -3579.916969     by     0.2113042295E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.938099         0.000000000        -3579.916969         0.000000000    
 nebbfgs> steps:   1334    -170.4731425         39.11104250       48.53%  11.2             0.12644E-04        1000.0    
 nebbfgs> Energy rose from     -3579.935993     to     -3576.982851     by      2.953141711     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.935993         0.000000000        -3576.982851         0.000000000    
 nebbfgs> Energy rose from     -3579.935993     to     -3579.717571     by     0.2184217852     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.935993         0.000000000        -3579.717571         0.000000000    
 nebbfgs> Energy rose from     -3579.935993     to     -3579.914835     by     0.2115810394E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.935993         0.000000000        -3579.914835         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1335    -170.4730421         39.10957363       48.53%  11.2             0.12642E-04        1000.0    
 nebbfgs> Energy rose from     -3579.933884     to     -3576.976959     by      2.956924543     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.933884         0.000000000        -3576.976959         0.000000000    
 nebbfgs> Energy rose from     -3579.933884     to     -3579.715213     by     0.2186707632     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.933884         0.000000000        -3579.715213         0.000000000    
 nebbfgs> Energy rose from     -3579.933884     to     -3579.912703     by     0.2118136666E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.933884         0.000000000        -3579.912703         0.000000000    
 nebbfgs> steps:   1336    -170.4729416         39.10810427       48.52%  11.2             0.12640E-04        1000.0    
 nebbfgs> Energy rose from     -3579.931773     to     -3576.971796     by      2.959977021     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.931773         0.000000000        -3576.971796         0.000000000    
 nebbfgs> Energy rose from     -3579.931773     to     -3579.712889     by     0.2188835110     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.931773         0.000000000        -3579.712889         0.000000000    
 nebbfgs> Energy rose from     -3579.931773     to     -3579.910571     by     0.2120156435E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.931773         0.000000000        -3579.910571         0.000000000    
 nebbfgs> steps:   1337    -170.4728409         39.10663031       48.52%  11.2             0.12639E-04        1000.0    
 nebbfgs> Energy rose from     -3579.929659     to     -3576.966987     by      2.962672234     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.929659         0.000000000        -3576.966987         0.000000000    
 nebbfgs> Energy rose from     -3579.929659     to     -3579.710581     by     0.2190786089     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.929659         0.000000000        -3579.710581         0.000000000    
 nebbfgs> Energy rose from     -3579.929659     to     -3579.908439     by     0.2122027292E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.929659         0.000000000        -3579.908439         0.000000000    
 nebbfgs> steps:   1338    -170.4727402         39.10514588       48.52%  11.2             0.12638E-04        1000.0    
 nebbfgs> Energy rose from     -3579.927544     to     -3576.962318     by      2.965225556     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.927544         0.000000000        -3576.962318         0.000000000    
 nebbfgs> Energy rose from     -3579.927544     to     -3579.708277     by     0.2192666304     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.927544         0.000000000        -3579.708277         0.000000000    
 nebbfgs> Energy rose from     -3579.927544     to     -3579.906306     by     0.2123838488E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.927544         0.000000000        -3579.906306         0.000000000    
 nebbfgs> steps:   1339    -170.4726394         39.10364828       48.51%  11.2             0.12638E-04        1000.0    
 nebbfgs> Energy rose from     -3579.925427     to     -3576.957651     by      2.967776074     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.925427         0.000000000        -3576.957651         0.000000000    
 nebbfgs> Energy rose from     -3579.925427     to     -3579.705973     by     0.2194543614     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.925427         0.000000000        -3579.705973         0.000000000    
 nebbfgs> Energy rose from     -3579.925427     to     -3579.904171     by     0.2125647259E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.925427         0.000000000        -3579.904171         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1340    -170.4725385         39.10213646       48.51%  11.2             0.12637E-04        1000.0    
 nebbfgs> Energy rose from     -3579.923308     to     -3576.952886     by      2.970422677     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.923308         0.000000000        -3576.952886         0.000000000    
 nebbfgs> Energy rose from     -3579.923308     to     -3579.703662     by     0.2196466832     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.923308         0.000000000        -3579.703662         0.000000000    
 nebbfgs> Energy rose from     -3579.923308     to     -3579.902033     by     0.2127494788E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.923308         0.000000000        -3579.902033         0.000000000    
 nebbfgs> steps:   1341    -170.4724375         39.10061203       48.51%  11.2             0.12636E-04        1000.0    
 nebbfgs> Energy rose from     -3579.921188     to     -3576.948027     by      2.973160317     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.921188         0.000000000        -3576.948027         0.000000000    
 nebbfgs> Energy rose from     -3579.921188     to     -3579.701344     by     0.2198434266     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.921188         0.000000000        -3579.701344         0.000000000    
 nebbfgs> Energy rose from     -3579.921188     to     -3579.899894     by     0.2129379733E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.921188         0.000000000        -3579.899894         0.000000000    
 nebbfgs> steps:   1342    -170.4723364         39.09907650       48.50%  11.2             0.12636E-04        1000.0    
 nebbfgs> Energy rose from     -3579.919065     to     -3576.943148     by      2.975916893     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.919065         0.000000000        -3576.943148         0.000000000    
 nebbfgs> Energy rose from     -3579.919065     to     -3579.699024     by     0.2200410931     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.919065         0.000000000        -3579.699024         0.000000000    
 nebbfgs> Energy rose from     -3579.919065     to     -3579.897752     by     0.2131272633E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.919065         0.000000000        -3579.897752         0.000000000    
 nebbfgs> steps:   1343    -170.4722353         39.09752993       48.50%  11.2             0.12635E-04        1000.0    
 nebbfgs> Energy rose from     -3579.916941     to     -3576.938283     by      2.978657228     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.916941         0.000000000        -3576.938283         0.000000000    
 nebbfgs> Energy rose from     -3579.916941     to     -3579.696703     by     0.2202379463     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.916941         0.000000000        -3579.696703         0.000000000    
 nebbfgs> Energy rose from     -3579.916941     to     -3579.895609     by     0.2133158825E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.916941         0.000000000        -3579.895609         0.000000000    
 nebbfgs> steps:   1344    -170.4721340         39.09597138       48.50%  11.2             0.12634E-04        1000.0    
 nebbfgs> Energy rose from     -3579.914814     to     -3576.933424     by      2.981390367     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.914814         0.000000000        -3576.933424         0.000000000    
 nebbfgs> Energy rose from     -3579.914814     to     -3579.694380     by     0.2204344103     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.914814         0.000000000        -3579.694380         0.000000000    
 nebbfgs> Energy rose from     -3579.914814     to     -3579.893464     by     0.2135041842E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.914814         0.000000000        -3579.893464         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1345    -170.4720327         39.09440035       48.49%  11.2             0.12633E-04        1000.0    
 nebbfgs> Energy rose from     -3579.912686     to     -3576.928552     by      2.984134508     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.912686         0.000000000        -3576.928552         0.000000000    
 nebbfgs> Energy rose from     -3579.912686     to     -3579.692055     by     0.2206313663     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.912686         0.000000000        -3579.692055         0.000000000    
 nebbfgs> Energy rose from     -3579.912686     to     -3579.891317     by     0.2136929095E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.912686         0.000000000        -3579.891317         0.000000000    
 nebbfgs> steps:   1346    -170.4719312         39.09281678       48.49%  11.2             0.12633E-04        1000.0    
 nebbfgs> Energy rose from     -3579.910556     to     -3576.923659     by      2.986896819     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.910556         0.000000000        -3576.923659         0.000000000    
 nebbfgs> Energy rose from     -3579.910556     to     -3579.689727     by     0.2208291665     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.910556         0.000000000        -3579.689727         0.000000000    
 nebbfgs> Energy rose from     -3579.910556     to     -3579.889168     by     0.2138823560E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.910556         0.000000000        -3579.889168         0.000000000    
 nebbfgs> steps:   1347    -170.4718297         39.09122075       48.49%  11.2             0.12632E-04        1000.0    
 nebbfgs> Energy rose from     -3579.908424     to     -3576.918751     by      2.989673688     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.908424         0.000000000        -3576.918751         0.000000000    
 nebbfgs> Energy rose from     -3579.908424     to     -3579.687397     by     0.2210276390     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.908424         0.000000000        -3579.687397         0.000000000    
 nebbfgs> Energy rose from     -3579.908424     to     -3579.887017     by     0.2140723804E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.908424         0.000000000        -3579.887017         0.000000000    
 nebbfgs> steps:   1348    -170.4717281         39.08961209       48.49%  11.2             0.12631E-04        1000.0    
 nebbfgs> Energy rose from     -3579.906290     to     -3576.913831     by      2.992459709     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.906290         0.000000000        -3576.913831         0.000000000    
 nebbfgs> Energy rose from     -3579.906290     to     -3579.685064     by     0.2212265217     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.906290         0.000000000        -3579.685064         0.000000000    
 nebbfgs> Energy rose from     -3579.906290     to     -3579.884864     by     0.2142627623E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.906290         0.000000000        -3579.884864         0.000000000    
 nebbfgs> steps:   1349    -170.4716264         39.08799060       48.48%  11.2             0.12631E-04        1000.0    
 nebbfgs> Energy rose from     -3579.904155     to     -3576.908901     by      2.995253313     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.904155         0.000000000        -3576.908901         0.000000000    
 nebbfgs> Energy rose from     -3579.904155     to     -3579.682729     by     0.2214257366     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.904155         0.000000000        -3579.682729         0.000000000    
 nebbfgs> Energy rose from     -3579.904155     to     -3579.882709     by     0.2144534356E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.904155         0.000000000        -3579.882709         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1350    -170.4715246         39.08635608       48.48%  11.2             0.12630E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1350"
 nebbfgs> Energy rose from     -3579.902017     to     -3576.903961     by      2.998055891     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.902017         0.000000000        -3576.903961         0.000000000    
 nebbfgs> Energy rose from     -3579.902017     to     -3579.680392     by     0.2216253488     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.902017         0.000000000        -3579.680392         0.000000000    
 nebbfgs> Energy rose from     -3579.902017     to     -3579.880553     by     0.2146444542E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.902017         0.000000000        -3579.880553         0.000000000    
 nebbfgs> steps:   1351    -170.4714227         39.08470836       48.48%  11.2             0.12629E-04        1000.0    
 nebbfgs> Energy rose from     -3579.899878     to     -3576.899009     by      3.000869027     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.899878         0.000000000        -3576.899009         0.000000000    
 nebbfgs> Energy rose from     -3579.899878     to     -3579.678052     by     0.2218254330     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.899878         0.000000000        -3579.678052         0.000000000    
 nebbfgs> Energy rose from     -3579.899878     to     -3579.878394     by     0.2148358811E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.899878         0.000000000        -3579.878394         0.000000000    
 nebbfgs> steps:   1352    -170.4713208         39.08304731       48.47%  11.2             0.12629E-04        1000.0    
 nebbfgs> Energy rose from     -3579.897736     to     -3576.894043     by      3.003693162     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.897736         0.000000000        -3576.894043         0.000000000    
 nebbfgs> Energy rose from     -3579.897736     to     -3579.675710     by     0.2220260096     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.897736         0.000000000        -3579.675710         0.000000000    
 nebbfgs> Energy rose from     -3579.897736     to     -3579.876233     by     0.2150277333E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.897736         0.000000000        -3579.876233         0.000000000    
 nebbfgs> steps:   1353    -170.4712187         39.08137276       48.47%  11.2             0.12628E-04        1000.0    
 nebbfgs> Energy rose from     -3579.895593     to     -3576.889065     by      3.006528000     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.895593         0.000000000        -3576.889065         0.000000000    
 nebbfgs> Energy rose from     -3579.895593     to     -3579.673366     by     0.2222270632     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.895593         0.000000000        -3579.673366         0.000000000    
 nebbfgs> Energy rose from     -3579.895593     to     -3579.874071     by     0.2152199982E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.895593         0.000000000        -3579.874071         0.000000000    
 nebbfgs> steps:   1354    -170.4711166         39.07968456       48.47%  11.2             0.12627E-04        1000.0    
 nebbfgs> Energy rose from     -3579.893448     to     -3576.884074     by      3.009373278     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.893448         0.000000000        -3576.884074         0.000000000    
 nebbfgs> Energy rose from     -3579.893448     to     -3579.671019     by     0.2224285801     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.893448         0.000000000        -3579.671019         0.000000000    
 nebbfgs> Energy rose from     -3579.893448     to     -3579.871906     by     0.2154126639E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.893448         0.000000000        -3579.871906         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1355    -170.4710143         39.07798257       48.46%  11.2             0.12626E-04        1000.0    
 nebbfgs> Energy rose from     -3579.891300     to     -3576.879071     by      3.012229068     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.891300         0.000000000        -3576.879071         0.000000000    
 nebbfgs> Energy rose from     -3579.891300     to     -3579.668670     by     0.2226305625     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.891300         0.000000000        -3579.668670         0.000000000    
 nebbfgs> Energy rose from     -3579.891300     to     -3579.869740     by     0.2156057321E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.891300         0.000000000        -3579.869740         0.000000000    
 nebbfgs> steps:   1356    -170.4709120         39.07626661       48.46%  11.2             0.12626E-04        1000.0    
 nebbfgs> Energy rose from     -3579.889151     to     -3576.874056     by      3.015095626     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.889151         0.000000000        -3576.874056         0.000000000    
 nebbfgs> Energy rose from     -3579.889151     to     -3579.666318     by     0.2228330211     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.889151         0.000000000        -3579.666318         0.000000000    
 nebbfgs> Energy rose from     -3579.889151     to     -3579.867571     by     0.2157992117E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.889151         0.000000000        -3579.867571         0.000000000    
 nebbfgs> steps:   1357    -170.4708095         39.07453656       48.46%  11.2             0.12625E-04        1000.0    
 nebbfgs> Energy rose from     -3579.887000     to     -3576.869027     by      3.017973180     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.887000         0.000000000        -3576.869027         0.000000000    
 nebbfgs> Energy rose from     -3579.887000     to     -3579.663964     by     0.2230359656     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.887000         0.000000000        -3579.663964         0.000000000    
 nebbfgs> Energy rose from     -3579.887000     to     -3579.865401     by     0.2159931109E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.887000         0.000000000        -3579.865401         0.000000000    
 nebbfgs> steps:   1358    -170.4707070         39.07279225       48.45%  11.2             0.12624E-04        1000.0    
 nebbfgs> Energy rose from     -3579.884847     to     -3576.863986     by      3.020861866     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.884847         0.000000000        -3576.863986         0.000000000    
 nebbfgs> Energy rose from     -3579.884847     to     -3579.661608     by     0.2232394012     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.884847         0.000000000        -3579.661608         0.000000000    
 nebbfgs> Energy rose from     -3579.884847     to     -3579.863229     by     0.2161874337E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.884847         0.000000000        -3579.863229         0.000000000    
 nebbfgs> steps:   1359    -170.4706044         39.07103354       48.45%  11.2             0.12624E-04        1000.0    
 nebbfgs> Energy rose from     -3579.882693     to     -3576.858931     by      3.023761775     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.882693         0.000000000        -3576.858931         0.000000000    
 nebbfgs> Energy rose from     -3579.882693     to     -3579.659249     by     0.2234433308     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.882693         0.000000000        -3579.659249         0.000000000    
 nebbfgs> Energy rose from     -3579.882693     to     -3579.861054     by     0.2163821826E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.882693         0.000000000        -3579.861054         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1360    -170.4705017         39.06926029       48.45%  11.2             0.12623E-04        1000.0    
 nebbfgs> Energy rose from     -3579.880536     to     -3576.853863     by      3.026673009     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.880536         0.000000000        -3576.853863         0.000000000    
 nebbfgs> Energy rose from     -3579.880536     to     -3579.656888     by     0.2236477580     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.880536         0.000000000        -3579.656888         0.000000000    
 nebbfgs> Energy rose from     -3579.880536     to     -3579.858878     by     0.2165773605E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.880536         0.000000000        -3579.858878         0.000000000    
 nebbfgs> steps:   1361    -170.4703989         39.06747235       48.45%  11.2             0.12622E-04        1000.0    
 nebbfgs> Energy rose from     -3579.878377     to     -3576.848781     by      3.029595697     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.878377         0.000000000        -3576.848781         0.000000000    
 nebbfgs> Energy rose from     -3579.878377     to     -3579.654524     by     0.2238526876     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.878377         0.000000000        -3579.654524         0.000000000    
 nebbfgs> Energy rose from     -3579.878377     to     -3579.856700     by     0.2167729712E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.878377         0.000000000        -3579.856700         0.000000000    
 nebbfgs> steps:   1362    -170.4702960         39.06566958       48.44%  11.2             0.12621E-04        1000.0    
 nebbfgs> Energy rose from     -3579.876216     to     -3576.843686     by      3.032529983     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.876216         0.000000000        -3576.843686         0.000000000    
 nebbfgs> Energy rose from     -3579.876216     to     -3579.652158     by     0.2240581250     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.876216         0.000000000        -3579.652158         0.000000000    
 nebbfgs> Energy rose from     -3579.876216     to     -3579.854519     by     0.2169690193E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.876216         0.000000000        -3579.854519         0.000000000    
 nebbfgs> steps:   1363    -170.4701930         39.06385183       48.44%  11.2             0.12621E-04        1000.0    
 nebbfgs> Energy rose from     -3579.874054     to     -3576.838578     by      3.035476006     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.874054         0.000000000        -3576.838578         0.000000000    
 nebbfgs> Energy rose from     -3579.874054     to     -3579.649790     by     0.2242640754     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.874054         0.000000000        -3579.649790         0.000000000    
 nebbfgs> Energy rose from     -3579.874054     to     -3579.852337     by     0.2171655088E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.874054         0.000000000        -3579.852337         0.000000000    
 nebbfgs> steps:   1364    -170.4700900         39.06201896       48.44%  11.2             0.12620E-04        1000.0    
 nebbfgs> Energy rose from     -3579.871889     to     -3576.833455     by      3.038433897     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.871889         0.000000000        -3576.833455         0.000000000    
 nebbfgs> Energy rose from     -3579.871889     to     -3579.647419     by     0.2244705436     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.871889         0.000000000        -3579.647419         0.000000000    
 nebbfgs> Energy rose from     -3579.871889     to     -3579.850153     by     0.2173624438E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.871889         0.000000000        -3579.850153         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1365    -170.4699868         39.06017084       48.43%  11.2             0.12619E-04        1000.0    
 nebbfgs> Energy rose from     -3579.869723     to     -3576.828319     by      3.041403785     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.869723         0.000000000        -3576.828319         0.000000000    
 nebbfgs> Energy rose from     -3579.869723     to     -3579.645045     by     0.2246775344     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.869723         0.000000000        -3579.645045         0.000000000    
 nebbfgs> Energy rose from     -3579.869723     to     -3579.847967     by     0.2175598282E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.869723         0.000000000        -3579.847967         0.000000000    
 nebbfgs> steps:   1366    -170.4698835         39.05830731       48.43%  11.2             0.12618E-04        1000.0    
 nebbfgs> Energy rose from     -3579.867554     to     -3576.823168     by      3.044385804     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.867554         0.000000000        -3576.823168         0.000000000    
 nebbfgs> Energy rose from     -3579.867554     to     -3579.642669     by     0.2248850526     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.867554         0.000000000        -3579.642669         0.000000000    
 nebbfgs> Energy rose from     -3579.867554     to     -3579.845778     by     0.2177576658E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.867554         0.000000000        -3579.845778         0.000000000    
 nebbfgs> steps:   1367    -170.4697802         39.05642825       48.43%  11.2             0.12618E-04        1000.0    
 nebbfgs> Energy rose from     -3579.865383     to     -3576.818003     by      3.047380088     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.865383         0.000000000        -3576.818003         0.000000000    
 nebbfgs> Energy rose from     -3579.865383     to     -3579.640290     by     0.2250931032     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.865383         0.000000000        -3579.640290         0.000000000    
 nebbfgs> Energy rose from     -3579.865383     to     -3579.843588     by     0.2179559607E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.865383         0.000000000        -3579.843588         0.000000000    
 nebbfgs> steps:   1368    -170.4696767         39.05453351       48.42%  11.2             0.12617E-04        1000.0    
 nebbfgs> Energy rose from     -3579.863211     to     -3576.812824     by      3.050386776     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.863211         0.000000000        -3576.812824         0.000000000    
 nebbfgs> Energy rose from     -3579.863211     to     -3579.637909     by     0.2253016913     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.863211         0.000000000        -3579.637909         0.000000000    
 nebbfgs> Energy rose from     -3579.863211     to     -3579.841396     by     0.2181547169E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.863211         0.000000000        -3579.841396         0.000000000    
 nebbfgs> steps:   1369    -170.4695732         39.05262295       48.42%  11.2             0.12616E-04        1000.0    
 nebbfgs> Energy rose from     -3579.861037     to     -3576.807631     by      3.053406005     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.861037         0.000000000        -3576.807631         0.000000000    
 nebbfgs> Energy rose from     -3579.861037     to     -3579.635526     by     0.2255108217     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.861037         0.000000000        -3579.635526         0.000000000    
 nebbfgs> Energy rose from     -3579.861037     to     -3579.839201     by     0.2183539386E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.861037         0.000000000        -3579.839201         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1370    -170.4694695         39.05069643       48.42%  11.2             0.12616E-04        1000.0    
 nebbfgs> Energy rose from     -3579.858860     to     -3576.802422     by      3.056437913     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.858860         0.000000000        -3576.802422         0.000000000    
 nebbfgs> Energy rose from     -3579.858860     to     -3579.633140     by     0.2257204996     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.858860         0.000000000        -3579.633140         0.000000000    
 nebbfgs> Energy rose from     -3579.858860     to     -3579.837005     by     0.2185536299E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.858860         0.000000000        -3579.837005         0.000000000    
 nebbfgs> steps:   1371    -170.4693658         39.04875383       48.41%  11.2             0.12615E-04        1000.0    
 nebbfgs> Energy rose from     -3579.856682     to     -3576.797199     by      3.059482640     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.856682         0.000000000        -3576.797199         0.000000000    
 nebbfgs> Energy rose from     -3579.856682     to     -3579.630751     by     0.2259307301     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.856682         0.000000000        -3579.630751         0.000000000    
 nebbfgs> Energy rose from     -3579.856682     to     -3579.834806     by     0.2187537948E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.856682         0.000000000        -3579.834806         0.000000000    
 nebbfgs> steps:   1372    -170.4692620         39.04679499       48.41%  11.2             0.12614E-04        1000.0    
 nebbfgs> Energy rose from     -3579.854501     to     -3576.791961     by      3.062540326     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.854501         0.000000000        -3576.791961         0.000000000    
 nebbfgs> Energy rose from     -3579.854501     to     -3579.628360     by     0.2261415182     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.854501         0.000000000        -3579.628360         0.000000000    
 nebbfgs> Energy rose from     -3579.854501     to     -3579.832606     by     0.2189544375E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.854501         0.000000000        -3579.832606         0.000000000    
 nebbfgs> steps:   1373    -170.4691580         39.04481979       48.41%  11.2             0.12613E-04        1000.0    
 nebbfgs> Energy rose from     -3579.852319     to     -3576.786708     by      3.065611113     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.852319         0.000000000        -3576.786708         0.000000000    
 nebbfgs> Energy rose from     -3579.852319     to     -3579.625966     by     0.2263528690     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.852319         0.000000000        -3579.625966         0.000000000    
 nebbfgs> Energy rose from     -3579.852319     to     -3579.830403     by     0.2191555621E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.852319         0.000000000        -3579.830403         0.000000000    
 nebbfgs> steps:   1374    -170.4690540         39.04282808       48.40%  11.2             0.12613E-04        1000.0    
 nebbfgs> Energy rose from     -3579.850135     to     -3576.781439     by      3.068695143     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.850135         0.000000000        -3576.781439         0.000000000    
 nebbfgs> Energy rose from     -3579.850135     to     -3579.623570     by     0.2265647878     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.850135         0.000000000        -3579.623570         0.000000000    
 nebbfgs> Energy rose from     -3579.850135     to     -3579.828199     by     0.2193571729E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.850135         0.000000000        -3579.828199         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1375    -170.4689499         39.04081973       48.40%  11.2             0.12612E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1375"
 nebbfgs> Energy rose from     -3579.847948     to     -3576.776156     by      3.071792562     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.847948         0.000000000        -3576.776156         0.000000000    
 nebbfgs> Energy rose from     -3579.847948     to     -3579.621171     by     0.2267772798     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.847948         0.000000000        -3579.621171         0.000000000    
 nebbfgs> Energy rose from     -3579.847948     to     -3579.825992     by     0.2195592740E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.847948         0.000000000        -3579.825992         0.000000000    
 nebbfgs> steps:   1376    -170.4688457         39.03879461       48.40%  11.2             0.12611E-04        1000.0    
 nebbfgs> Energy rose from     -3579.845760     to     -3576.770856     by      3.074903516     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.845760         0.000000000        -3576.770856         0.000000000    
 nebbfgs> Energy rose from     -3579.845760     to     -3579.618769     by     0.2269903502     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.845760         0.000000000        -3579.618769         0.000000000    
 nebbfgs> Energy rose from     -3579.845760     to     -3579.823784     by     0.2197618698E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.845760         0.000000000        -3579.823784         0.000000000    
 nebbfgs> steps:   1377    -170.4687414         39.03675258       48.40%  11.2             0.12610E-04        1000.0    
 nebbfgs> Energy rose from     -3579.843569     to     -3576.765541     by      3.078028149     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.843569         0.000000000        -3576.765541         0.000000000    
 nebbfgs> Energy rose from     -3579.843569     to     -3579.616365     by     0.2272040044     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.843569         0.000000000        -3579.616365         0.000000000    
 nebbfgs> Energy rose from     -3579.843569     to     -3579.821573     by     0.2199649645E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.843569         0.000000000        -3579.821573         0.000000000    
 nebbfgs> steps:   1378    -170.4686370         39.03469351       48.39%  11.2             0.12610E-04        1000.0    
 nebbfgs> Energy rose from     -3579.841377     to     -3576.760210     by      3.081166612     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.841377         0.000000000        -3576.760210         0.000000000    
 nebbfgs> Energy rose from     -3579.841377     to     -3579.613959     by     0.2274182475     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.841377         0.000000000        -3579.613959         0.000000000    
 nebbfgs> Energy rose from     -3579.841377     to     -3579.819360     by     0.2201685624E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.841377         0.000000000        -3579.819360         0.000000000    
 nebbfgs> steps:   1379    -170.4685325         39.03261725       48.39%  11.2             0.12609E-04        1000.0    
 nebbfgs> Energy rose from     -3579.839182     to     -3576.754863     by      3.084319053     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.839182         0.000000000        -3576.754863         0.000000000    
 nebbfgs> Energy rose from     -3579.839182     to     -3579.611549     by     0.2276330851     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.839182         0.000000000        -3579.611549         0.000000000    
 nebbfgs> Energy rose from     -3579.839182     to     -3579.817145     by     0.2203726679E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.839182         0.000000000        -3579.817145         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1380    -170.4684279         39.03052368       48.39%  11.2             0.12608E-04        1000.0    
 nebbfgs> Energy rose from     -3579.836986     to     -3576.749500     by      3.087485624     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.836986         0.000000000        -3576.749500         0.000000000    
 nebbfgs> Energy rose from     -3579.836986     to     -3579.609137     by     0.2278485226     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.836986         0.000000000        -3579.609137         0.000000000    
 nebbfgs> Energy rose from     -3579.836986     to     -3579.814928     by     0.2205772853E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.836986         0.000000000        -3579.814928         0.000000000    
 nebbfgs> steps:   1381    -170.4683232         39.02841265       48.38%  11.2             0.12607E-04        1000.0    
 nebbfgs> Energy rose from     -3579.834787     to     -3576.744121     by      3.090666476     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.834787         0.000000000        -3576.744121         0.000000000    
 nebbfgs> Energy rose from     -3579.834787     to     -3579.606723     by     0.2280645653     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.834787         0.000000000        -3579.606723         0.000000000    
 nebbfgs> Energy rose from     -3579.834787     to     -3579.812709     by     0.2207824192E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.834787         0.000000000        -3579.812709         0.000000000    
 nebbfgs> steps:   1382    -170.4682184         39.02628405       48.38%  11.2             0.12607E-04        1000.0    
 nebbfgs> Energy rose from     -3579.832587     to     -3576.738725     by      3.093861763     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.832587         0.000000000        -3576.738725         0.000000000    
 nebbfgs> Energy rose from     -3579.832587     to     -3579.604305     by     0.2282812189     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.832587         0.000000000        -3579.604305         0.000000000    
 nebbfgs> Energy rose from     -3579.832587     to     -3579.810488     by     0.2209880738E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.832587         0.000000000        -3579.810488         0.000000000    
 nebbfgs> steps:   1383    -170.4681135         39.02413773       48.38%  11.2             0.12606E-04        1000.0    
 nebbfgs> Energy rose from     -3579.830384     to     -3576.733312     by      3.097071640     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.830384         0.000000000        -3576.733312         0.000000000    
 nebbfgs> Energy rose from     -3579.830384     to     -3579.601886     by     0.2284984888     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.830384         0.000000000        -3579.601886         0.000000000    
 nebbfgs> Energy rose from     -3579.830384     to     -3579.808265     by     0.2211942537E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.830384         0.000000000        -3579.808265         0.000000000    
 nebbfgs> steps:   1384    -170.4680085         39.02197356       48.37%  11.2             0.12605E-04        1000.0    
 nebbfgs> Energy rose from     -3579.828179     to     -3576.727883     by      3.100296265     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.828179         0.000000000        -3576.727883         0.000000000    
 nebbfgs> Energy rose from     -3579.828179     to     -3579.599463     by     0.2287163808     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.828179         0.000000000        -3579.599463         0.000000000    
 nebbfgs> Energy rose from     -3579.828179     to     -3579.806039     by     0.2214009635E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.828179         0.000000000        -3579.806039         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1385    -170.4679035         39.01979140       48.37%  11.2             0.12604E-04        1000.0    
 nebbfgs> Energy rose from     -3579.825973     to     -3576.722437     by      3.103535794     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.825973         0.000000000        -3576.722437         0.000000000    
 nebbfgs> Energy rose from     -3579.825973     to     -3579.597038     by     0.2289349003     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.825973         0.000000000        -3579.597038         0.000000000    
 nebbfgs> Energy rose from     -3579.825973     to     -3579.803812     by     0.2216082076E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.825973         0.000000000        -3579.803812         0.000000000    
 nebbfgs> steps:   1386    -170.4677983         39.01759113       48.37%  11.2             0.12604E-04        1000.0    
 nebbfgs> Energy rose from     -3579.823764     to     -3576.716973     by      3.106790387     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.823764         0.000000000        -3576.716973         0.000000000    
 nebbfgs> Energy rose from     -3579.823764     to     -3579.594610     by     0.2291540531     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.823764         0.000000000        -3579.594610         0.000000000    
 nebbfgs> Energy rose from     -3579.823764     to     -3579.801582     by     0.2218159907E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.823764         0.000000000        -3579.801582         0.000000000    
 nebbfgs> steps:   1387    -170.4676930         39.01537260       48.36%  11.2             0.12603E-04        1000.0    
 nebbfgs> Energy rose from     -3579.821553     to     -3576.711493     by      3.110060205     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.821553         0.000000000        -3576.711493         0.000000000    
 nebbfgs> Energy rose from     -3579.821553     to     -3579.592179     by     0.2293738449     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.821553         0.000000000        -3579.592179         0.000000000    
 nebbfgs> Energy rose from     -3579.821553     to     -3579.799351     by     0.2220243175E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.821553         0.000000000        -3579.799351         0.000000000    
 nebbfgs> steps:   1388    -170.4675876         39.01313570       48.36%  11.2             0.12602E-04        1000.0    
 nebbfgs> Energy rose from     -3579.819340     to     -3576.705995     by      3.113345411     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.819340         0.000000000        -3576.705995         0.000000000    
 nebbfgs> Energy rose from     -3579.819340     to     -3579.589746     by     0.2295942816     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.819340         0.000000000        -3579.589746         0.000000000    
 nebbfgs> Energy rose from     -3579.819340     to     -3579.797117     by     0.2222331925E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.819340         0.000000000        -3579.797117         0.000000000    
 nebbfgs> steps:   1389    -170.4674821         39.01088028       48.36%  11.2             0.12601E-04        1000.0    
 nebbfgs> Energy rose from     -3579.817125     to     -3576.700479     by      3.116646169     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.817125         0.000000000        -3576.700479         0.000000000    
 nebbfgs> Energy rose from     -3579.817125     to     -3579.587310     by     0.2298153690     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.817125         0.000000000        -3579.587310         0.000000000    
 nebbfgs> Energy rose from     -3579.817125     to     -3579.794881     by     0.2224426204E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.817125         0.000000000        -3579.794881         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1390    -170.4673766         39.00860621       48.36%  11.2             0.12601E-04        1000.0    
 nebbfgs> Energy rose from     -3579.814908     to     -3576.694945     by      3.119962645     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.814908         0.000000000        -3576.694945         0.000000000    
 nebbfgs> Energy rose from     -3579.814908     to     -3579.584871     by     0.2300371129     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.814908         0.000000000        -3579.584871         0.000000000    
 nebbfgs> Energy rose from     -3579.814908     to     -3579.792643     by     0.2226526061E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.814908         0.000000000        -3579.792643         0.000000000    
 nebbfgs> steps:   1391    -170.4672709         39.00631336       48.35%  11.2             0.12600E-04        1000.0    
 nebbfgs> Energy rose from     -3579.812689     to     -3576.689394     by      3.123295004     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.812689         0.000000000        -3576.689394         0.000000000    
 nebbfgs> Energy rose from     -3579.812689     to     -3579.582429     by     0.2302595194     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.812689         0.000000000        -3579.582429         0.000000000    
 nebbfgs> Energy rose from     -3579.812689     to     -3579.790402     by     0.2228631544E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.812689         0.000000000        -3579.790402         0.000000000    
 nebbfgs> steps:   1392    -170.4671651         39.00400161       48.35%  11.2             0.12599E-04        1000.0    
 nebbfgs> Energy rose from     -3579.810467     to     -3576.683824     by      3.126643418     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.810467         0.000000000        -3576.683824         0.000000000    
 nebbfgs> Energy rose from     -3579.810467     to     -3579.579985     by     0.2304825943     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.810467         0.000000000        -3579.579985         0.000000000    
 nebbfgs> Energy rose from     -3579.810467     to     -3579.788160     by     0.2230742699E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.810467         0.000000000        -3579.788160         0.000000000    
 nebbfgs> steps:   1393    -170.4670592         39.00167081       48.35%  11.2             0.12598E-04        1000.0    
 nebbfgs> Energy rose from     -3579.808244     to     -3576.678236     by      3.130008054     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.808244         0.000000000        -3576.678236         0.000000000    
 nebbfgs> Energy rose from     -3579.808244     to     -3579.577538     by     0.2307063438     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.808244         0.000000000        -3579.577538         0.000000000    
 nebbfgs> Energy rose from     -3579.808244     to     -3579.785915     by     0.2232859577E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.808244         0.000000000        -3579.785915         0.000000000    
 nebbfgs> steps:   1394    -170.4669533         38.99932083       48.34%  11.2             0.12598E-04        1000.0    
 nebbfgs> Energy rose from     -3579.806019     to     -3576.672629     by      3.133389087     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.806019         0.000000000        -3576.672629         0.000000000    
 nebbfgs> Energy rose from     -3579.806019     to     -3579.575088     by     0.2309307739     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.806019         0.000000000        -3579.575088         0.000000000    
 nebbfgs> Energy rose from     -3579.806019     to     -3579.783669     by     0.2234982226E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.806019         0.000000000        -3579.783669         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1395    -170.4668472         38.99695155       48.34%  11.2             0.12597E-04        1000.0    
 nebbfgs> Energy rose from     -3579.803791     to     -3576.667004     by      3.136786689     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.803791         0.000000000        -3576.667004         0.000000000    
 nebbfgs> Energy rose from     -3579.803791     to     -3579.572635     by     0.2311558908     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.803791         0.000000000        -3579.572635         0.000000000    
 nebbfgs> Energy rose from     -3579.803791     to     -3579.781420     by     0.2237110695E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.803791         0.000000000        -3579.781420         0.000000000    
 nebbfgs> steps:   1396    -170.4667410         38.99456283       48.34%  11.2             0.12596E-04        1000.0    
 nebbfgs> Energy rose from     -3579.801561     to     -3576.661360     by      3.140201035     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.801561         0.000000000        -3576.661360         0.000000000    
 nebbfgs> Energy rose from     -3579.801561     to     -3579.570180     by     0.2313817006     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.801561         0.000000000        -3579.570180         0.000000000    
 nebbfgs> Energy rose from     -3579.801561     to     -3579.779169     by     0.2239245036E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.801561         0.000000000        -3579.779169         0.000000000    
 nebbfgs> steps:   1397    -170.4666347         38.99215455       48.33%  11.2             0.12595E-04        1000.0    
 nebbfgs> Energy rose from     -3579.799329     to     -3576.655697     by      3.143632303     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.799329         0.000000000        -3576.655697         0.000000000    
 nebbfgs> Energy rose from     -3579.799329     to     -3579.567721     by     0.2316082098     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.799329         0.000000000        -3579.567721         0.000000000    
 nebbfgs> Energy rose from     -3579.799329     to     -3579.776916     by     0.2241385297E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.799329         0.000000000        -3579.776916         0.000000000    
 nebbfgs> steps:   1398    -170.4665284         38.98972657       48.33%  11.2             0.12595E-04        1000.0    
 nebbfgs> Energy rose from     -3579.797095     to     -3576.650015     by      3.147080672     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.797095         0.000000000        -3576.650015         0.000000000    
 nebbfgs> Energy rose from     -3579.797095     to     -3579.565260     by     0.2318354245     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.797095         0.000000000        -3579.565260         0.000000000    
 nebbfgs> Energy rose from     -3579.797095     to     -3579.774660     by     0.2243531529E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.797095         0.000000000        -3579.774660         0.000000000    
 nebbfgs> steps:   1399    -170.4664219         38.98727876       48.33%  11.2             0.12594E-04        1000.0    
 nebbfgs> Energy rose from     -3579.794859     to     -3576.644313     by      3.150546321     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.794859         0.000000000        -3576.644313         0.000000000    
 nebbfgs> Energy rose from     -3579.794859     to     -3579.562796     by     0.2320633511     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.794859         0.000000000        -3579.562796         0.000000000    
 nebbfgs> Energy rose from     -3579.794859     to     -3579.772403     by     0.2245683785E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.794859         0.000000000        -3579.772403         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1400    -170.4663153         38.98481099       48.32%  11.2             0.12593E-04        1000.0    
 rwg> NEB coordinates were saved to xyz file "neb.1400.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1400"
 nebbfgs> Energy rose from     -3579.792621     to     -3576.638592     by      3.154029433     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.792621         0.000000000        -3576.638592         0.000000000    
 nebbfgs> Energy rose from     -3579.792621     to     -3579.560329     by     0.2322919961     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.792621         0.000000000        -3579.560329         0.000000000    
 nebbfgs> Energy rose from     -3579.792621     to     -3579.770143     by     0.2247842116E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.792621         0.000000000        -3579.770143         0.000000000    
 nebbfgs> steps:   1401    -170.4662086         38.98232313       48.32%  11.2             0.12592E-04        1000.0    
 nebbfgs> Energy rose from     -3579.790381     to     -3576.632851     by      3.157530191     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.790381         0.000000000        -3576.632851         0.000000000    
 nebbfgs> Energy rose from     -3579.790381     to     -3579.557859     by     0.2325213660     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.790381         0.000000000        -3579.557859         0.000000000    
 nebbfgs> Energy rose from     -3579.790381     to     -3579.767881     by     0.2250006573E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.790381         0.000000000        -3579.767881         0.000000000    
 nebbfgs> steps:   1402    -170.4661018         38.97981505       48.32%  11.2             0.12592E-04        1000.0    
 nebbfgs> Energy rose from     -3579.788138     to     -3576.627089     by      3.161048782     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.788138         0.000000000        -3576.627089         0.000000000    
 nebbfgs> Energy rose from     -3579.788138     to     -3579.555387     by     0.2327514672     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.788138         0.000000000        -3579.555387         0.000000000    
 nebbfgs> Energy rose from     -3579.788138     to     -3579.765616     by     0.2252177209E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.788138         0.000000000        -3579.765616         0.000000000    
 nebbfgs> steps:   1403    -170.4659949         38.97728663       48.32%  11.2             0.12591E-04        1000.0    
 nebbfgs> Energy rose from     -3579.785894     to     -3576.621308     by      3.164585392     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.785894         0.000000000        -3576.621308         0.000000000    
 nebbfgs> Energy rose from     -3579.785894     to     -3579.552911     by     0.2329823064     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.785894         0.000000000        -3579.552911         0.000000000    
 nebbfgs> Energy rose from     -3579.785894     to     -3579.763350     by     0.2254354078E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.785894         0.000000000        -3579.763350         0.000000000    
 nebbfgs> steps:   1404    -170.4658879         38.97473773       48.31%  11.2             0.12590E-04        1000.0    
 nebbfgs> Energy rose from     -3579.783647     to     -3576.615507     by      3.168140211     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.783647         0.000000000        -3576.615507         0.000000000    
 nebbfgs> Energy rose from     -3579.783647     to     -3579.550433     by     0.2332138903     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.783647         0.000000000        -3579.550433         0.000000000    
 nebbfgs> Energy rose from     -3579.783647     to     -3579.761081     by     0.2256537232E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.783647         0.000000000        -3579.761081         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1405    -170.4657808         38.97216822       48.31%  11.2             0.12589E-04        1000.0    
 nebbfgs> Energy rose from     -3579.781398     to     -3576.609684     by      3.171713430     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.781398         0.000000000        -3576.609684         0.000000000    
 nebbfgs> Energy rose from     -3579.781398     to     -3579.547951     by     0.2334462255     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.781398         0.000000000        -3579.547951         0.000000000    
 nebbfgs> Energy rose from     -3579.781398     to     -3579.758810     by     0.2258726726E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.781398         0.000000000        -3579.758810         0.000000000    
 nebbfgs> steps:   1406    -170.4656736         38.96957798       48.31%  11.2             0.12588E-04        1000.0    
 nebbfgs> Energy rose from     -3579.779147     to     -3576.603841     by      3.175305241     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.779147         0.000000000        -3576.603841         0.000000000    
 nebbfgs> Energy rose from     -3579.779147     to     -3579.545467     by     0.2336793189     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.779147         0.000000000        -3579.545467         0.000000000    
 nebbfgs> Energy rose from     -3579.779147     to     -3579.756537     by     0.2260922613E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.779147         0.000000000        -3579.756537         0.000000000    
 nebbfgs> steps:   1407    -170.4655663         38.96696687       48.30%  11.2             0.12588E-04        1000.0    
 nebbfgs> Energy rose from     -3579.776893     to     -3576.597977     by      3.178915839     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.776893         0.000000000        -3576.597977         0.000000000    
 nebbfgs> Energy rose from     -3579.776893     to     -3579.542980     by     0.2339131772     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.776893         0.000000000        -3579.542980         0.000000000    
 nebbfgs> Energy rose from     -3579.776893     to     -3579.754262     by     0.2263124950E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.776893         0.000000000        -3579.754262         0.000000000    
 nebbfgs> steps:   1408    -170.4654589         38.96433477       48.30%  11.2             0.12587E-04        1000.0    
 nebbfgs> Energy rose from     -3579.774638     to     -3576.592092     by      3.182545421     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.774638         0.000000000        -3576.592092         0.000000000    
 nebbfgs> Energy rose from     -3579.774638     to     -3579.540490     by     0.2341478074     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.774638         0.000000000        -3579.540490         0.000000000    
 nebbfgs> Energy rose from     -3579.774638     to     -3579.751984     by     0.2265333791E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.774638         0.000000000        -3579.751984         0.000000000    
 nebbfgs> steps:   1409    -170.4653514         38.96168156       48.30%  11.2             0.12586E-04        1000.0    
 nebbfgs> Energy rose from     -3579.772380     to     -3576.586186     by      3.186194184     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.772380         0.000000000        -3576.586186         0.000000000    
 nebbfgs> Energy rose from     -3579.772380     to     -3579.537997     by     0.2343832164     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.772380         0.000000000        -3579.537997         0.000000000    
 nebbfgs> Energy rose from     -3579.772380     to     -3579.749704     by     0.2267549192E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.772380         0.000000000        -3579.749704         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1410    -170.4652438         38.95900709       48.29%  11.2             0.12585E-04        1000.0    
 nebbfgs> Energy rose from     -3579.770120     to     -3576.580258     by      3.189862329     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.770120         0.000000000        -3576.580258         0.000000000    
 nebbfgs> Energy rose from     -3579.770120     to     -3579.535500     by     0.2346194113     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.770120         0.000000000        -3579.535500         0.000000000    
 nebbfgs> Energy rose from     -3579.770120     to     -3579.747422     by     0.2269771208E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.770120         0.000000000        -3579.747422         0.000000000    
 nebbfgs> steps:   1411    -170.4651361         38.95631125       48.29%  11.2             0.12585E-04        1000.0    
 nebbfgs> Energy rose from     -3579.767858     to     -3576.574308     by      3.193550057     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.767858         0.000000000        -3576.574308         0.000000000    
 nebbfgs> Energy rose from     -3579.767858     to     -3579.533001     by     0.2348563990     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.767858         0.000000000        -3579.533001         0.000000000    
 nebbfgs> Energy rose from     -3579.767858     to     -3579.745138     by     0.2271999899E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.767858         0.000000000        -3579.745138         0.000000000    
 nebbfgs> steps:   1412    -170.4650283         38.95359391       48.29%  11.2             0.12584E-04        1000.0    
 nebbfgs> Energy rose from     -3579.765593     to     -3576.568336     by      3.197257574     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.765593         0.000000000        -3576.568336         0.000000000    
 nebbfgs> Energy rose from     -3579.765593     to     -3579.530499     by     0.2350941869     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.765593         0.000000000        -3579.530499         0.000000000    
 nebbfgs> Energy rose from     -3579.765593     to     -3579.742851     by     0.2274235319E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.765593         0.000000000        -3579.742851         0.000000000    
 nebbfgs> steps:   1413    -170.4649203         38.95085494       48.28%  11.2             0.12583E-04        1000.0    
 nebbfgs> Energy rose from     -3579.763327     to     -3576.562342     by      3.200985083     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.763327         0.000000000        -3576.562342         0.000000000    
 nebbfgs> Energy rose from     -3579.763327     to     -3579.527994     by     0.2353327820     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.763327         0.000000000        -3579.527994         0.000000000    
 nebbfgs> Energy rose from     -3579.763327     to     -3579.740562     by     0.2276477527E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.763327         0.000000000        -3579.740562         0.000000000    
 nebbfgs> steps:   1414    -170.4648123         38.94809421       48.28%  11.2             0.12582E-04        1000.0    
 nebbfgs> Energy rose from     -3579.761058     to     -3576.556325     by      3.204732794     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.761058         0.000000000        -3576.556325         0.000000000    
 nebbfgs> Energy rose from     -3579.761058     to     -3579.525486     by     0.2355721917     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.761058         0.000000000        -3579.525486         0.000000000    
 nebbfgs> Energy rose from     -3579.761058     to     -3579.738271     by     0.2278726581E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.761058         0.000000000        -3579.738271         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1415    -170.4647041         38.94531160       48.28%  11.2             0.12581E-04        1000.0    
 nebbfgs> Energy rose from     -3579.758787     to     -3576.550286     by      3.208500916     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.758787         0.000000000        -3576.550286         0.000000000    
 nebbfgs> Energy rose from     -3579.758787     to     -3579.522974     by     0.2358124232     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.758787         0.000000000        -3579.522974         0.000000000    
 nebbfgs> Energy rose from     -3579.758787     to     -3579.735977     by     0.2280982541E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.758787         0.000000000        -3579.735977         0.000000000    
 nebbfgs> steps:   1416    -170.4645959         38.94250699       48.28%  11.2             0.12581E-04        1000.0    
 nebbfgs> Energy rose from     -3579.756513     to     -3576.544224     by      3.212289660     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.756513         0.000000000        -3576.544224         0.000000000    
 nebbfgs> Energy rose from     -3579.756513     to     -3579.520460     by     0.2360534840     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.756513         0.000000000        -3579.520460         0.000000000    
 nebbfgs> Energy rose from     -3579.756513     to     -3579.733681     by     0.2283245464E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.756513         0.000000000        -3579.733681         0.000000000    
 nebbfgs> steps:   1417    -170.4644875         38.93968024       48.27%  11.2             0.12580E-04        1000.0    
 nebbfgs> Energy rose from     -3579.754238     to     -3576.538139     by      3.216099240     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.754238         0.000000000        -3576.538139         0.000000000    
 nebbfgs> Energy rose from     -3579.754238     to     -3579.517943     by     0.2362953815     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.754238         0.000000000        -3579.517943         0.000000000    
 nebbfgs> Energy rose from     -3579.754238     to     -3579.731383     by     0.2285515412E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.754238         0.000000000        -3579.731383         0.000000000    
 nebbfgs> steps:   1418    -170.4643791         38.93683123       48.27%  11.2             0.12579E-04        1000.0    
 nebbfgs> Energy rose from     -3579.751960     to     -3576.532030     by      3.219929872     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.751960         0.000000000        -3576.532030         0.000000000    
 nebbfgs> Energy rose from     -3579.751960     to     -3579.515422     by     0.2365381233     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.751960         0.000000000        -3579.515422         0.000000000    
 nebbfgs> Energy rose from     -3579.751960     to     -3579.729082     by     0.2287792444E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.751960         0.000000000        -3579.729082         0.000000000    
 nebbfgs> steps:   1419    -170.4642705         38.93395984       48.27%  11.2             0.12578E-04        1000.0    
 nebbfgs> Energy rose from     -3579.749680     to     -3576.525898     by      3.223781772     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.749680         0.000000000        -3576.525898         0.000000000    
 nebbfgs> Energy rose from     -3579.749680     to     -3579.512898     by     0.2367817169     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.749680         0.000000000        -3579.512898         0.000000000    
 nebbfgs> Energy rose from     -3579.749680     to     -3579.726779     by     0.2290076621E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.749680         0.000000000        -3579.726779         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1420    -170.4641618         38.93106594       48.26%  11.2             0.12577E-04        1000.0    
 nebbfgs> Energy rose from     -3579.747398     to     -3576.519743     by      3.227655161     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.747398         0.000000000        -3576.519743         0.000000000    
 nebbfgs> Energy rose from     -3579.747398     to     -3579.510372     by     0.2370261701     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.747398         0.000000000        -3579.510372         0.000000000    
 nebbfgs> Energy rose from     -3579.747398     to     -3579.724474     by     0.2292368004E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.747398         0.000000000        -3579.724474         0.000000000    
 nebbfgs> steps:   1421    -170.4640530         38.92814941       48.26%  11.2             0.12577E-04        1000.0    
 nebbfgs> Energy rose from     -3579.745113     to     -3576.513563     by      3.231550260     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.745113         0.000000000        -3576.513563         0.000000000    
 nebbfgs> Energy rose from     -3579.745113     to     -3579.507842     by     0.2372714905     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.745113         0.000000000        -3579.507842         0.000000000    
 nebbfgs> Energy rose from     -3579.745113     to     -3579.722166     by     0.2294666655E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.745113         0.000000000        -3579.722166         0.000000000    
 nebbfgs> steps:   1422    -170.4639441         38.92521012       48.26%  11.2             0.12576E-04        1000.0    
 nebbfgs> Energy rose from     -3579.742826     to     -3576.507359     by      3.235467292     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.742826         0.000000000        -3576.507359         0.000000000    
 nebbfgs> Energy rose from     -3579.742826     to     -3579.505308     by     0.2375176859     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.742826         0.000000000        -3579.505308         0.000000000    
 nebbfgs> Energy rose from     -3579.742826     to     -3579.719856     by     0.2296972637E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.742826         0.000000000        -3579.719856         0.000000000    
 nebbfgs> steps:   1423    -170.4638351         38.92224796       48.25%  11.2             0.12575E-04        1000.0    
 nebbfgs> Energy rose from     -3579.740537     to     -3576.501130     by      3.239406483     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.740537         0.000000000        -3576.501130         0.000000000    
 nebbfgs> Energy rose from     -3579.740537     to     -3579.502772     by     0.2377647642     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.740537         0.000000000        -3579.502772         0.000000000    
 nebbfgs> Energy rose from     -3579.740537     to     -3579.717544     by     0.2299286012E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.740537         0.000000000        -3579.717544         0.000000000    
 nebbfgs> steps:   1424    -170.4637260         38.91926279       48.25%  11.2             0.12574E-04        1000.0    
 nebbfgs> Energy rose from     -3579.738245     to     -3576.494877     by      3.243368061     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.738245         0.000000000        -3576.494877         0.000000000    
 nebbfgs> Energy rose from     -3579.738245     to     -3579.500233     by     0.2380127333     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.738245         0.000000000        -3579.500233         0.000000000    
 nebbfgs> Energy rose from     -3579.738245     to     -3579.715229     by     0.2301606844E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.738245         0.000000000        -3579.715229         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1425    -170.4636167         38.91625450       48.25%  11.2             0.12573E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1425"
 nebbfgs> Energy rose from     -3579.735952     to     -3576.488599     by      3.247352254     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.735952         0.000000000        -3576.488599         0.000000000    
 nebbfgs> Energy rose from     -3579.735952     to     -3579.497690     by     0.2382616012     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.735952         0.000000000        -3579.497690         0.000000000    
 nebbfgs> Energy rose from     -3579.735952     to     -3579.712912     by     0.2303935197E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.735952         0.000000000        -3579.712912         0.000000000    
 nebbfgs> steps:   1426    -170.4635074         38.91322297       48.24%  11.2             0.12573E-04        1000.0    
 nebbfgs> Energy rose from     -3579.733656     to     -3576.482296     by      3.251359296     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.733656         0.000000000        -3576.482296         0.000000000    
 nebbfgs> Energy rose from     -3579.733656     to     -3579.495144     by     0.2385113760     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.733656         0.000000000        -3579.495144         0.000000000    
 nebbfgs> Energy rose from     -3579.733656     to     -3579.710593     by     0.2306271134E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.733656         0.000000000        -3579.710593         0.000000000    
 nebbfgs> steps:   1427    -170.4633980         38.91016806       48.24%  11.2             0.12572E-04        1000.0    
 nebbfgs> Energy rose from     -3579.731357     to     -3576.475968     by      3.255389418     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.731357         0.000000000        -3576.475968         0.000000000    
 nebbfgs> Energy rose from     -3579.731357     to     -3579.492595     by     0.2387620658     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.731357         0.000000000        -3579.492595         0.000000000    
 nebbfgs> Energy rose from     -3579.731357     to     -3579.708271     by     0.2308614722E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.731357         0.000000000        -3579.708271         0.000000000    
 nebbfgs> steps:   1428    -170.4632884         38.90708967       48.24%  11.2             0.12571E-04        1000.0    
 nebbfgs> Energy rose from     -3579.729056     to     -3576.469614     by      3.259442858     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.729056         0.000000000        -3576.469614         0.000000000    
 nebbfgs> Energy rose from     -3579.729056     to     -3579.490043     by     0.2390136788     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.729056         0.000000000        -3579.490043         0.000000000    
 nebbfgs> Energy rose from     -3579.729056     to     -3579.705947     by     0.2310966026E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.729056         0.000000000        -3579.705947         0.000000000    
 nebbfgs> steps:   1429    -170.4631787         38.90398767       48.24%  11.2             0.12570E-04        1000.0    
 nebbfgs> Energy rose from     -3579.726753     to     -3576.463233     by      3.263519853     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.726753         0.000000000        -3576.463233         0.000000000    
 nebbfgs> Energy rose from     -3579.726753     to     -3579.487487     by     0.2392662232     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.726753         0.000000000        -3579.487487         0.000000000    
 nebbfgs> Energy rose from     -3579.726753     to     -3579.703620     by     0.2313325112E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.726753         0.000000000        -3579.703620         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1430    -170.4630689         38.90086194       48.23%  11.2             0.12569E-04        1000.0    
 nebbfgs> Energy rose from     -3579.724448     to     -3576.456827     by      3.267620643     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.724448         0.000000000        -3576.456827         0.000000000    
 nebbfgs> Energy rose from     -3579.724448     to     -3579.484928     by     0.2395197075     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.724448         0.000000000        -3579.484928         0.000000000    
 nebbfgs> Energy rose from     -3579.724448     to     -3579.701291     by     0.2315692046E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.724448         0.000000000        -3579.701291         0.000000000    
 nebbfgs> steps:   1431    -170.4629591         38.89771236       48.23%  11.2             0.12569E-04        1000.0    
 nebbfgs> Energy rose from     -3579.722140     to     -3576.450395     by      3.271745471     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.722140         0.000000000        -3576.450395         0.000000000    
 nebbfgs> Energy rose from     -3579.722140     to     -3579.482366     by     0.2397741401     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.722140         0.000000000        -3579.482366         0.000000000    
 nebbfgs> Energy rose from     -3579.722140     to     -3579.698959     by     0.2318066896E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.722140         0.000000000        -3579.698959         0.000000000    
 nebbfgs> steps:   1432    -170.4628490         38.89453881       48.23%  11.2             0.12568E-04        1000.0    
 nebbfgs> Energy rose from     -3579.719830     to     -3576.443935     by      3.275894579     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.719830         0.000000000        -3576.443935         0.000000000    
 nebbfgs> Energy rose from     -3579.719830     to     -3579.479800     by     0.2400295293     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.719830         0.000000000        -3579.479800         0.000000000    
 nebbfgs> Energy rose from     -3579.719830     to     -3579.696625     by     0.2320449729E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.719830         0.000000000        -3579.696625         0.000000000    
 nebbfgs> steps:   1433    -170.4627389         38.89134117       48.22%  11.2             0.12567E-04        1000.0    
 nebbfgs> Energy rose from     -3579.717517     to     -3576.437449     by      3.280068215     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.717517         0.000000000        -3576.437449         0.000000000    
 nebbfgs> Energy rose from     -3579.717517     to     -3579.477232     by     0.2402858838     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.717517         0.000000000        -3579.477232         0.000000000    
 nebbfgs> Energy rose from     -3579.717517     to     -3579.694289     by     0.2322840615E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.717517         0.000000000        -3579.694289         0.000000000    
 nebbfgs> steps:   1434    -170.4626287         38.88811934       48.22%  11.2             0.12566E-04        1000.0    
 nebbfgs> Energy rose from     -3579.715203     to     -3576.430936     by      3.284266628     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.715203         0.000000000        -3576.430936         0.000000000    
 nebbfgs> Energy rose from     -3579.715203     to     -3579.474659     by     0.2405432123     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.715203         0.000000000        -3579.474659         0.000000000    
 nebbfgs> Energy rose from     -3579.715203     to     -3579.691950     by     0.2325239621E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.715203         0.000000000        -3579.691950         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1435    -170.4625183         38.88487317       48.22%  11.2             0.12565E-04        1000.0    
 nebbfgs> Energy rose from     -3579.712885     to     -3576.424395     by      3.288490066     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.712885         0.000000000        -3576.424395         0.000000000    
 nebbfgs> Energy rose from     -3579.712885     to     -3579.472084     by     0.2408015233     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.712885         0.000000000        -3579.472084         0.000000000    
 nebbfgs> Energy rose from     -3579.712885     to     -3579.689609     by     0.2327646818E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.712885         0.000000000        -3579.689609         0.000000000    
 nebbfgs> steps:   1436    -170.4624079         38.88160257       48.21%  11.2             0.12564E-04        1000.0    
 nebbfgs> Energy rose from     -3579.710566     to     -3576.417827     by      3.292738785     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.710566         0.000000000        -3576.417827         0.000000000    
 nebbfgs> Energy rose from     -3579.710566     to     -3579.469505     by     0.2410608256     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.710566         0.000000000        -3579.469505         0.000000000    
 nebbfgs> Energy rose from     -3579.710566     to     -3579.687265     by     0.2330062275E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.710566         0.000000000        -3579.687265         0.000000000    
 nebbfgs> steps:   1437    -170.4622973         38.87830742       48.21%  11.2             0.12564E-04        1000.0    
 nebbfgs> Energy rose from     -3579.708244     to     -3576.411231     by      3.297013037     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.708244         0.000000000        -3576.411231         0.000000000    
 nebbfgs> Energy rose from     -3579.708244     to     -3579.466923     by     0.2413211282     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.708244         0.000000000        -3579.466923         0.000000000    
 nebbfgs> Energy rose from     -3579.708244     to     -3579.684919     by     0.2332486062E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.708244         0.000000000        -3579.684919         0.000000000    
 nebbfgs> steps:   1438    -170.4621866         38.87498759       48.21%  11.2             0.12563E-04        1000.0    
 nebbfgs> Energy rose from     -3579.705919     to     -3576.404606     by      3.301313081     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.705919         0.000000000        -3576.404606         0.000000000    
 nebbfgs> Energy rose from     -3579.705919     to     -3579.464337     by     0.2415824399     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.705919         0.000000000        -3579.464337         0.000000000    
 nebbfgs> Energy rose from     -3579.705919     to     -3579.682570     by     0.2334918253E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.705919         0.000000000        -3579.682570         0.000000000    
 nebbfgs> steps:   1439    -170.4620758         38.87164298       48.20%  11.2             0.12562E-04        1000.0    
 nebbfgs> Energy rose from     -3579.703592     to     -3576.397953     by      3.305639175     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.703592         0.000000000        -3576.397953         0.000000000    
 nebbfgs> Energy rose from     -3579.703592     to     -3579.461748     by     0.2418447697     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.703592         0.000000000        -3579.461748         0.000000000    
 nebbfgs> Energy rose from     -3579.703592     to     -3579.680219     by     0.2337358917E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.703592         0.000000000        -3579.680219         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1440    -170.4619649         38.86827347       48.20%  11.2             0.12561E-04        1000.0    
 nebbfgs> Energy rose from     -3579.701263     to     -3576.391271     by      3.309991580     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.701263         0.000000000        -3576.391271         0.000000000    
 nebbfgs> Energy rose from     -3579.701263     to     -3579.459155     by     0.2421081267     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.701263         0.000000000        -3579.459155         0.000000000    
 nebbfgs> Energy rose from     -3579.701263     to     -3579.677865     by     0.2339808127E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.701263         0.000000000        -3579.677865         0.000000000    
 nebbfgs> steps:   1441    -170.4618539         38.86487895       48.20%  11.2             0.12560E-04        1000.0    
 nebbfgs> Energy rose from     -3579.698931     to     -3576.384561     by      3.314370561     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.698931         0.000000000        -3576.384561         0.000000000    
 nebbfgs> Energy rose from     -3579.698931     to     -3579.456559     by     0.2423725200     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.698931         0.000000000        -3579.456559         0.000000000    
 nebbfgs> Energy rose from     -3579.698931     to     -3579.675509     by     0.2342265956E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.698931         0.000000000        -3579.675509         0.000000000    
 nebbfgs> steps:   1442    -170.4617427         38.86145930       48.20%  11.2             0.12560E-04        1000.0    
 nebbfgs> Energy rose from     -3579.696597     to     -3576.377821     by      3.318776383     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.696597         0.000000000        -3576.377821         0.000000000    
 nebbfgs> Energy rose from     -3579.696597     to     -3579.453959     by     0.2426379588     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.696597         0.000000000        -3579.453959         0.000000000    
 nebbfgs> Energy rose from     -3579.696597     to     -3579.673150     by     0.2344732479E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.696597         0.000000000        -3579.673150         0.000000000    
 nebbfgs> steps:   1443    -170.4616315         38.85801441       48.19%  11.2             0.12559E-04        1000.0    
 nebbfgs> Energy rose from     -3579.694261     to     -3576.371051     by      3.323209314     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.694261         0.000000000        -3576.371051         0.000000000    
 nebbfgs> Energy rose from     -3579.694261     to     -3579.451356     by     0.2429044524     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.694261         0.000000000        -3579.451356         0.000000000    
 nebbfgs> Energy rose from     -3579.694261     to     -3579.670788     by     0.2347207768E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.694261         0.000000000        -3579.670788         0.000000000    
 nebbfgs> steps:   1444    -170.4615201         38.85454417       48.19%  11.2             0.12558E-04        1000.0    
 nebbfgs> Energy rose from     -3579.691921     to     -3576.364252     by      3.327669624     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.691921         0.000000000        -3576.364252         0.000000000    
 nebbfgs> Energy rose from     -3579.691921     to     -3579.448749     by     0.2431720101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.691921         0.000000000        -3579.448749         0.000000000    
 nebbfgs> Energy rose from     -3579.691921     to     -3579.668425     by     0.2349691899E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.691921         0.000000000        -3579.668425         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1445    -170.4614086         38.85104847       48.19%  11.2             0.12557E-04        1000.0    
 nebbfgs> Energy rose from     -3579.689580     to     -3576.357422     by      3.332157585     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.689580         0.000000000        -3576.357422         0.000000000    
 nebbfgs> Energy rose from     -3579.689580     to     -3579.446139     by     0.2434406414     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.689580         0.000000000        -3579.446139         0.000000000    
 nebbfgs> Energy rose from     -3579.689580     to     -3579.666058     by     0.2352184947E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.689580         0.000000000        -3579.666058         0.000000000    
 nebbfgs> steps:   1446    -170.4612970         38.84752719       48.18%  11.2             0.12556E-04        1000.0    
 nebbfgs> Energy rose from     -3579.687236     to     -3576.350562     by      3.336673471     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.687236         0.000000000        -3576.350562         0.000000000    
 nebbfgs> Energy rose from     -3579.687236     to     -3579.443526     by     0.2437103558     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.687236         0.000000000        -3579.443526         0.000000000    
 nebbfgs> Energy rose from     -3579.687236     to     -3579.663689     by     0.2354686987E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.687236         0.000000000        -3579.663689         0.000000000    
 nebbfgs> steps:   1447    -170.4611852         38.84398024       48.18%  11.2             0.12555E-04        1000.0    
 nebbfgs> Energy rose from     -3579.684889     to     -3576.343672     by      3.341217560     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.684889         0.000000000        -3576.343672         0.000000000    
 nebbfgs> Energy rose from     -3579.684889     to     -3579.440908     by     0.2439811629     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.684889         0.000000000        -3579.440908         0.000000000    
 nebbfgs> Energy rose from     -3579.684889     to     -3579.661318     by     0.2357198097E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.684889         0.000000000        -3579.661318         0.000000000    
 nebbfgs> steps:   1448    -170.4610734         38.84040750       48.18%  11.2             0.12555E-04        1000.0    
 nebbfgs> Energy rose from     -3579.682541     to     -3576.336750     by      3.345790131     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.682541         0.000000000        -3576.336750         0.000000000    
 nebbfgs> Energy rose from     -3579.682541     to     -3579.438287     by     0.2442530724     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.682541         0.000000000        -3579.438287         0.000000000    
 nebbfgs> Energy rose from     -3579.682541     to     -3579.658943     by     0.2359718353E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.682541         0.000000000        -3579.658943         0.000000000    
 nebbfgs> steps:   1449    -170.4609614         38.83680886       48.17%  11.2             0.12554E-04        1000.0    
 nebbfgs> Energy rose from     -3579.680189     to     -3576.329798     by      3.350391463     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.680189         0.000000000        -3576.329798         0.000000000    
 nebbfgs> Energy rose from     -3579.680189     to     -3579.435663     by     0.2445260939     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.680189         0.000000000        -3579.435663         0.000000000    
 nebbfgs> Energy rose from     -3579.680189     to     -3579.656567     by     0.2362247834E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.680189         0.000000000        -3579.656567         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1450    -170.4608493         38.83318422       48.17%  11.2             0.12553E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1450"
 nebbfgs> Energy rose from     -3579.677835     to     -3576.322813     by      3.355021842     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.677835         0.000000000        -3576.322813         0.000000000    
 nebbfgs> Energy rose from     -3579.677835     to     -3579.433035     by     0.2448002372     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.677835         0.000000000        -3579.433035         0.000000000    
 nebbfgs> Energy rose from     -3579.677835     to     -3579.654187     by     0.2364786617E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.677835         0.000000000        -3579.654187         0.000000000    
 nebbfgs> steps:   1451    -170.4607371         38.82953346       48.17%  11.2             0.12552E-04        1000.0    
 nebbfgs> Energy rose from     -3579.675479     to     -3576.315797     by      3.359681551     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.675479         0.000000000        -3576.315797         0.000000000    
 nebbfgs> Energy rose from     -3579.675479     to     -3579.430403     by     0.2450755124     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.675479         0.000000000        -3579.430403         0.000000000    
 nebbfgs> Energy rose from     -3579.675479     to     -3579.651805     by     0.2367334781E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.675479         0.000000000        -3579.651805         0.000000000    
 nebbfgs> steps:   1452    -170.4606247         38.82585649       48.16%  11.2             0.12551E-04        1000.0    
 nebbfgs> Energy rose from     -3579.673120     to     -3576.308749     by      3.364370879     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.673120         0.000000000        -3576.308749         0.000000000    
 nebbfgs> Energy rose from     -3579.673120     to     -3579.427768     by     0.2453519292     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.673120         0.000000000        -3579.427768         0.000000000    
 nebbfgs> Energy rose from     -3579.673120     to     -3579.649421     by     0.2369892406E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.673120         0.000000000        -3579.649421         0.000000000    
 nebbfgs> steps:   1453    -170.4605123         38.82215321       48.16%  11.2             0.12550E-04        1000.0    
 nebbfgs> Energy rose from     -3579.670758     to     -3576.301668     by      3.369090116     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.670758         0.000000000        -3576.301668         0.000000000    
 nebbfgs> Energy rose from     -3579.670758     to     -3579.425128     by     0.2456294978     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.670758         0.000000000        -3579.425128         0.000000000    
 nebbfgs> Energy rose from     -3579.670758     to     -3579.647033     by     0.2372459572E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.670758         0.000000000        -3579.647033         0.000000000    
 nebbfgs> steps:   1454    -170.4603997         38.81842350       48.16%  11.2             0.12549E-04        1000.0    
 nebbfgs> Energy rose from     -3579.668394     to     -3576.294554     by      3.373839554     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.668394         0.000000000        -3576.294554         0.000000000    
 nebbfgs> Energy rose from     -3579.668394     to     -3579.422486     by     0.2459082283     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.668394         0.000000000        -3579.422486         0.000000000    
 nebbfgs> Energy rose from     -3579.668394     to     -3579.644643     by     0.2375036359E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.668394         0.000000000        -3579.644643         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1455    -170.4602870         38.81466726       48.16%  11.2             0.12549E-04        1000.0    
 nebbfgs> Energy rose from     -3579.666027     to     -3576.287408     by      3.378619487     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.666027         0.000000000        -3576.287408         0.000000000    
 nebbfgs> Energy rose from     -3579.666027     to     -3579.419839     by     0.2461881308     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.666027         0.000000000        -3579.419839         0.000000000    
 nebbfgs> Energy rose from     -3579.666027     to     -3579.642251     by     0.2377622850E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.666027         0.000000000        -3579.642251         0.000000000    
 nebbfgs> steps:   1456    -170.4601742         38.81088440       48.15%  11.2             0.12548E-04        1000.0    
 nebbfgs> Energy rose from     -3579.663658     to     -3576.280228     by      3.383430212     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.663658         0.000000000        -3576.280228         0.000000000    
 nebbfgs> Energy rose from     -3579.663658     to     -3579.417189     by     0.2464692157     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.663658         0.000000000        -3579.417189         0.000000000    
 nebbfgs> Energy rose from     -3579.663658     to     -3579.639856     by     0.2380219126E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.663658         0.000000000        -3579.639856         0.000000000    
 nebbfgs> steps:   1457    -170.4600612         38.80707480       48.15%  11.2             0.12547E-04        1000.0    
 nebbfgs> Energy rose from     -3579.661286     to     -3576.273014     by      3.388272027     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.661286         0.000000000        -3576.273014         0.000000000    
 nebbfgs> Energy rose from     -3579.661286     to     -3579.414535     by     0.2467514932     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.661286         0.000000000        -3579.414535         0.000000000    
 nebbfgs> Energy rose from     -3579.661286     to     -3579.637458     by     0.2382825270E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.661286         0.000000000        -3579.637458         0.000000000    
 nebbfgs> steps:   1458    -170.4599482         38.80323838       48.15%  11.2             0.12546E-04        1000.0    
 nebbfgs> Energy rose from     -3579.658912     to     -3576.265767     by      3.393145234     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.658912         0.000000000        -3576.265767         0.000000000    
 nebbfgs> Energy rose from     -3579.658912     to     -3579.411877     by     0.2470349739     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.658912         0.000000000        -3579.411877         0.000000000    
 nebbfgs> Energy rose from     -3579.658912     to     -3579.635057     by     0.2385441365E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.658912         0.000000000        -3579.635057         0.000000000    
 nebbfgs> steps:   1459    -170.4598350         38.79937504       48.14%  11.2             0.12545E-04        1000.0    
 nebbfgs> Energy rose from     -3579.656535     to     -3576.258485     by      3.398050136     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.656535         0.000000000        -3576.258485         0.000000000    
 nebbfgs> Energy rose from     -3579.656535     to     -3579.409215     by     0.2473196681     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.656535         0.000000000        -3579.409215         0.000000000    
 nebbfgs> Energy rose from     -3579.656535     to     -3579.632654     by     0.2388067494E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.656535         0.000000000        -3579.632654         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1460    -170.4597217         38.79548467       48.14%  11.2             0.12544E-04        1000.0    
 nebbfgs> Energy rose from     -3579.654155     to     -3576.251168     by      3.402987038     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.654155         0.000000000        -3576.251168         0.000000000    
 nebbfgs> Energy rose from     -3579.654155     to     -3579.406550     by     0.2476055865     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.654155         0.000000000        -3579.406550         0.000000000    
 nebbfgs> Energy rose from     -3579.654155     to     -3579.630248     by     0.2390703742E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.654155         0.000000000        -3579.630248         0.000000000    
 nebbfgs> steps:   1461    -170.4596082         38.79156718       48.14%  11.2             0.12543E-04        1000.0    
 nebbfgs> Energy rose from     -3579.651773     to     -3576.243817     by      3.407956248     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.651773         0.000000000        -3576.243817         0.000000000    
 nebbfgs> Energy rose from     -3579.651773     to     -3579.403880     by     0.2478927397     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.651773         0.000000000        -3579.403880         0.000000000    
 nebbfgs> Energy rose from     -3579.651773     to     -3579.627839     by     0.2393350196E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.651773         0.000000000        -3579.627839         0.000000000    
 nebbfgs> steps:   1462    -170.4594947         38.78762247       48.13%  11.2             0.12543E-04        1000.0    
 nebbfgs> Energy rose from     -3579.649388     to     -3576.236430     by      3.412958075     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.649388         0.000000000        -3576.236430         0.000000000    
 nebbfgs> Energy rose from     -3579.649388     to     -3579.401207     by     0.2481811384     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.649388         0.000000000        -3579.401207         0.000000000    
 nebbfgs> Energy rose from     -3579.649388     to     -3579.625428     by     0.2396006938E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.649388         0.000000000        -3579.625428         0.000000000    
 nebbfgs> steps:   1463    -170.4593810         38.78365046       48.13%  11.2             0.12542E-04        1000.0    
 nebbfgs> Energy rose from     -3579.647001     to     -3576.229008     by      3.417992831     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.647001         0.000000000        -3576.229008         0.000000000    
 nebbfgs> Energy rose from     -3579.647001     to     -3579.398530     by     0.2484707935     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.647001         0.000000000        -3579.398530         0.000000000    
 nebbfgs> Energy rose from     -3579.647001     to     -3579.623014     by     0.2398674058E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.647001         0.000000000        -3579.623014         0.000000000    
 nebbfgs> steps:   1464    -170.4592672         38.77965104       48.13%  11.2             0.12541E-04        1000.0    
 nebbfgs> Energy rose from     -3579.644611     to     -3576.221550     by      3.423060831     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.644611         0.000000000        -3576.221550         0.000000000    
 nebbfgs> Energy rose from     -3579.644611     to     -3579.395849     by     0.2487617158     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.644611         0.000000000        -3579.395849         0.000000000    
 nebbfgs> Energy rose from     -3579.644611     to     -3579.620597     by     0.2401351640E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.644611         0.000000000        -3579.620597         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1465    -170.4591532         38.77562412       48.13%  11.2             0.12540E-04        1000.0    
 nebbfgs> Energy rose from     -3579.642218     to     -3576.214055     by      3.428162391     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.642218         0.000000000        -3576.214055         0.000000000    
 nebbfgs> Energy rose from     -3579.642218     to     -3579.393164     by     0.2490539163     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.642218         0.000000000        -3579.393164         0.000000000    
 nebbfgs> Energy rose from     -3579.642218     to     -3579.618177     by     0.2404039774E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.642218         0.000000000        -3579.618177         0.000000000    
 nebbfgs> steps:   1466    -170.4590392         38.77156961       48.12%  11.2             0.12539E-04        1000.0    
 nebbfgs> Energy rose from     -3579.639822     to     -3576.206525     by      3.433297829     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.639822         0.000000000        -3576.206525         0.000000000    
 nebbfgs> Energy rose from     -3579.639822     to     -3579.390475     by     0.2493474060     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.639822         0.000000000        -3579.390475         0.000000000    
 nebbfgs> Energy rose from     -3579.639822     to     -3579.615755     by     0.2406738547E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.639822         0.000000000        -3579.615755         0.000000000    
 nebbfgs> steps:   1467    -170.4589250         38.76748743       48.12%  11.2             0.12538E-04        1000.0    
 nebbfgs> Energy rose from     -3579.637424     to     -3576.198957     by      3.438467466     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.637424         0.000000000        -3576.198957         0.000000000    
 nebbfgs> Energy rose from     -3579.637424     to     -3579.387782     by     0.2496421961     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.637424         0.000000000        -3579.387782         0.000000000    
 nebbfgs> Energy rose from     -3579.637424     to     -3579.613330     by     0.2409448047E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.637424         0.000000000        -3579.613330         0.000000000    
 nebbfgs> steps:   1468    -170.4588106         38.76337748       48.12%  11.2             0.12537E-04        1000.0    
 nebbfgs> Energy rose from     -3579.635024     to     -3576.191352     by      3.443671625     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.635024         0.000000000        -3576.191352         0.000000000    
 nebbfgs> Energy rose from     -3579.635024     to     -3579.385085     by     0.2499382977     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.635024         0.000000000        -3579.385085         0.000000000    
 nebbfgs> Energy rose from     -3579.635024     to     -3579.610902     by     0.2412168365E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.635024         0.000000000        -3579.610902         0.000000000    
 nebbfgs> steps:   1469    -170.4586962         38.75923968       48.11%  11.2             0.12537E-04        1000.0    
 nebbfgs> Energy rose from     -3579.632620     to     -3576.183709     by      3.448910631     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.632620         0.000000000        -3576.183709         0.000000000    
 nebbfgs> Energy rose from     -3579.632620     to     -3579.382384     by     0.2502357221     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.632620         0.000000000        -3579.382384         0.000000000    
 nebbfgs> Energy rose from     -3579.632620     to     -3579.608471     by     0.2414899591E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.632620         0.000000000        -3579.608471         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1470    -170.4585816         38.75507394       48.11%  11.2             0.12536E-04        1000.0    
 nebbfgs> Energy rose from     -3579.630214     to     -3576.176029     by      3.454184811     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.630214         0.000000000        -3576.176029         0.000000000    
 nebbfgs> Energy rose from     -3579.630214     to     -3579.379679     by     0.2505344806     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.630214         0.000000000        -3579.379679         0.000000000    
 nebbfgs> Energy rose from     -3579.630214     to     -3579.606037     by     0.2417641815E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.630214         0.000000000        -3579.606037         0.000000000    
 nebbfgs> steps:   1471    -170.4584669         38.75088017       48.11%  11.2             0.12535E-04        1000.0    
 nebbfgs> Energy rose from     -3579.627805     to     -3576.168310     by      3.459494494     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.627805         0.000000000        -3576.168310         0.000000000    
 nebbfgs> Energy rose from     -3579.627805     to     -3579.376970     by     0.2508345847     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.627805         0.000000000        -3579.376970         0.000000000    
 nebbfgs> Energy rose from     -3579.627805     to     -3579.603601     by     0.2420395128E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.627805         0.000000000        -3579.603601         0.000000000    
 nebbfgs> steps:   1472    -170.4583521         38.74665830       48.10%  11.2             0.12534E-04        1000.0    
 nebbfgs> Energy rose from     -3579.625393     to     -3576.160553     by      3.464840011     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.625393         0.000000000        -3576.160553         0.000000000    
 nebbfgs> Energy rose from     -3579.625393     to     -3579.374257     by     0.2511360458     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.625393         0.000000000        -3579.374257         0.000000000    
 nebbfgs> Energy rose from     -3579.625393     to     -3579.601162     by     0.2423159624E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.625393         0.000000000        -3579.601162         0.000000000    
 nebbfgs> steps:   1473    -170.4582371         38.74240823       48.10%  11.2             0.12533E-04        1000.0    
 nebbfgs> Energy rose from     -3579.622979     to     -3576.152757     by      3.470221696     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.622979         0.000000000        -3576.152757         0.000000000    
 nebbfgs> Energy rose from     -3579.622979     to     -3579.371540     by     0.2514388756     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.622979         0.000000000        -3579.371540         0.000000000    
 nebbfgs> Energy rose from     -3579.622979     to     -3579.598720     by     0.2425935393E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.622979         0.000000000        -3579.598720         0.000000000    
 nebbfgs> steps:   1474    -170.4581220         38.73812989       48.10%  11.2             0.12532E-04        1000.0    
 nebbfgs> Energy rose from     -3579.620562     to     -3576.144922     by      3.475639884     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.620562         0.000000000        -3576.144922         0.000000000    
 nebbfgs> Energy rose from     -3579.620562     to     -3579.368819     by     0.2517430856     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.620562         0.000000000        -3579.368819         0.000000000    
 nebbfgs> Energy rose from     -3579.620562     to     -3579.596275     by     0.2428722530E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.620562         0.000000000        -3579.596275         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1475    -170.4580068         38.73382319       48.10%  11.2             0.12531E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1475"
 nebbfgs> Energy rose from     -3579.618142     to     -3576.137047     by      3.481094913     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.618142         0.000000000        -3576.137047         0.000000000    
 nebbfgs> Energy rose from     -3579.618142     to     -3579.366093     by     0.2520486877     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.618142         0.000000000        -3579.366093         0.000000000    
 nebbfgs> Energy rose from     -3579.618142     to     -3579.593827     by     0.2431521129E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.618142         0.000000000        -3579.593827         0.000000000    
 nebbfgs> steps:   1476    -170.4578914         38.72948807       48.09%  11.2             0.12530E-04        1000.0    
 nebbfgs> Energy rose from     -3579.615719     to     -3576.129132     by      3.486587123     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.615719         0.000000000        -3576.129132         0.000000000    
 nebbfgs> Energy rose from     -3579.615719     to     -3579.363364     by     0.2523556935     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.615719         0.000000000        -3579.363364         0.000000000    
 nebbfgs> Energy rose from     -3579.615719     to     -3579.591376     by     0.2434331283E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.615719         0.000000000        -3579.591376         0.000000000    
 nebbfgs> steps:   1477    -170.4577759         38.72512443       48.09%  11.2             0.12530E-04        1000.0    
 nebbfgs> Energy rose from     -3579.613294     to     -3576.121177     by      3.492116855     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.613294         0.000000000        -3576.121177         0.000000000    
 nebbfgs> Energy rose from     -3579.613294     to     -3579.360630     by     0.2526641151     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.613294         0.000000000        -3579.360630         0.000000000    
 nebbfgs> Energy rose from     -3579.613294     to     -3579.588922     by     0.2437153089E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.613294         0.000000000        -3579.588922         0.000000000    
 nebbfgs> steps:   1478    -170.4576603         38.72073221       48.09%  11.2             0.12529E-04        1000.0    
 nebbfgs> Energy rose from     -3579.610866     to     -3576.113181     by      3.497684453     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.610866         0.000000000        -3576.113181         0.000000000    
 nebbfgs> Energy rose from     -3579.610866     to     -3579.357892     by     0.2529739642     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.610866         0.000000000        -3579.357892         0.000000000    
 nebbfgs> Energy rose from     -3579.610866     to     -3579.586466     by     0.2439986641E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.610866         0.000000000        -3579.586466         0.000000000    
 nebbfgs> steps:   1479    -170.4575445         38.71631134       48.08%  11.1             0.12528E-04        1000.0    
 nebbfgs> Energy rose from     -3579.608435     to     -3576.105144     by      3.503290264     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.608435         0.000000000        -3576.105144         0.000000000    
 nebbfgs> Energy rose from     -3579.608435     to     -3579.355149     by     0.2532852530     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.608435         0.000000000        -3579.355149         0.000000000    
 nebbfgs> Energy rose from     -3579.608435     to     -3579.584006     by     0.2442832037E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.608435         0.000000000        -3579.584006         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1480    -170.4574286         38.71186173       48.08%  11.1             0.12527E-04        1000.0    
 nebbfgs> Energy rose from     -3579.606001     to     -3576.097066     by      3.508934634     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.606001         0.000000000        -3576.097066         0.000000000    
 nebbfgs> Energy rose from     -3579.606001     to     -3579.352403     by     0.2535979936     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.606001         0.000000000        -3579.352403         0.000000000    
 nebbfgs> Energy rose from     -3579.606001     to     -3579.581544     by     0.2445689373E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.606001         0.000000000        -3579.581544         0.000000000    
 nebbfgs> steps:   1481    -170.4573126         38.70738332       48.08%  11.1             0.12526E-04        1000.0    
 nebbfgs> Energy rose from     -3579.603564     to     -3576.088946     by      3.514617913     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.603564         0.000000000        -3576.088946         0.000000000    
 nebbfgs> Energy rose from     -3579.603564     to     -3579.349652     by     0.2539121981     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.603564         0.000000000        -3579.349652         0.000000000    
 nebbfgs> Energy rose from     -3579.603564     to     -3579.579078     by     0.2448558747E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.603564         0.000000000        -3579.579078         0.000000000    
 nebbfgs> steps:   1482    -170.4571964         38.70287604       48.07%  11.1             0.12525E-04        1000.0    
 nebbfgs> Energy rose from     -3579.601125     to     -3576.080784     by      3.520340453     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.601125         0.000000000        -3576.080784         0.000000000    
 nebbfgs> Energy rose from     -3579.601125     to     -3579.346897     by     0.2542278788     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.601125         0.000000000        -3579.346897         0.000000000    
 nebbfgs> Energy rose from     -3579.601125     to     -3579.576610     by     0.2451440257E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.601125         0.000000000        -3579.576610         0.000000000    
 nebbfgs> steps:   1483    -170.4570801         38.69833981       48.07%  11.1             0.12524E-04        1000.0    
 nebbfgs> Energy rose from     -3579.598682     to     -3576.072580     by      3.526102609     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.598682         0.000000000        -3576.072580         0.000000000    
 nebbfgs> Energy rose from     -3579.598682     to     -3579.344137     by     0.2545450480     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.598682         0.000000000        -3579.344137         0.000000000    
 nebbfgs> Energy rose from     -3579.598682     to     -3579.574139     by     0.2454334003E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.598682         0.000000000        -3579.574139         0.000000000    
 nebbfgs> steps:   1484    -170.4569637         38.69377458       48.07%  11.1             0.12523E-04        1000.0    
 nebbfgs> Energy rose from     -3579.596237     to     -3576.064332     by      3.531904735     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.596237         0.000000000        -3576.064332         0.000000000    
 nebbfgs> Energy rose from     -3579.596237     to     -3579.341373     by     0.2548637181     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.596237         0.000000000        -3579.341373         0.000000000    
 nebbfgs> Energy rose from     -3579.596237     to     -3579.571664     by     0.2457240082E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.596237         0.000000000        -3579.571664         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1485    -170.4568471         38.68918028       48.06%  11.1             0.12522E-04        1000.0    
 nebbfgs> Energy rose from     -3579.593789     to     -3576.056042     by      3.537747189     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.593789         0.000000000        -3576.056042         0.000000000    
 nebbfgs> Energy rose from     -3579.593789     to     -3579.338605     by     0.2551839015     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.593789         0.000000000        -3579.338605         0.000000000    
 nebbfgs> Energy rose from     -3579.593789     to     -3579.569187     by     0.2460158597E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.593789         0.000000000        -3579.569187         0.000000000    
 nebbfgs> steps:   1486    -170.4567304         38.68455684       48.06%  11.1             0.12521E-04        1000.0    
 nebbfgs> Energy rose from     -3579.591338     to     -3576.047707     by      3.543630330     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.591338         0.000000000        -3576.047707         0.000000000    
 nebbfgs> Energy rose from     -3579.591338     to     -3579.335832     by     0.2555056109     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.591338         0.000000000        -3579.335832         0.000000000    
 nebbfgs> Energy rose from     -3579.591338     to     -3579.566707     by     0.2463089647E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.591338         0.000000000        -3579.566707         0.000000000    
 nebbfgs> steps:   1487    -170.4566135         38.67990420       48.06%  11.1             0.12521E-04        1000.0    
 nebbfgs> Energy rose from     -3579.588884     to     -3576.039329     by      3.549554520     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.588884         0.000000000        -3576.039329         0.000000000    
 nebbfgs> Energy rose from     -3579.588884     to     -3579.333055     by     0.2558288588     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.588884         0.000000000        -3579.333055         0.000000000    
 nebbfgs> Energy rose from     -3579.588884     to     -3579.564223     by     0.2466033335E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.588884         0.000000000        -3579.564223         0.000000000    
 nebbfgs> steps:   1488    -170.4564965         38.67522231       48.06%  11.1             0.12520E-04        1000.0    
 nebbfgs> Energy rose from     -3579.586427     to     -3576.030907     by      3.555520122     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.586427         0.000000000        -3576.030907         0.000000000    
 nebbfgs> Energy rose from     -3579.586427     to     -3579.330273     by     0.2561536579     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.586427         0.000000000        -3579.330273         0.000000000    
 nebbfgs> Energy rose from     -3579.586427     to     -3579.561737     by     0.2468989761E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.586427         0.000000000        -3579.561737         0.000000000    
 nebbfgs> steps:   1489    -170.4563794         38.67051109       48.05%  11.1             0.12519E-04        1000.0    
 nebbfgs> Energy rose from     -3579.583967     to     -3576.022440     by      3.561527501     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.583967         0.000000000        -3576.022440         0.000000000    
 nebbfgs> Energy rose from     -3579.583967     to     -3579.327487     by     0.2564800210     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.583967         0.000000000        -3579.327487         0.000000000    
 nebbfgs> Energy rose from     -3579.583967     to     -3579.559248     by     0.2471959029E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.583967         0.000000000        -3579.559248         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1490    -170.4562621         38.66577051       48.05%  11.1             0.12518E-04        1000.0    
 nebbfgs> Energy rose from     -3579.581505     to     -3576.013928     by      3.567577023     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.581505         0.000000000        -3576.013928         0.000000000    
 nebbfgs> Energy rose from     -3579.581505     to     -3579.324697     by     0.2568079609     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.581505         0.000000000        -3579.324697         0.000000000    
 nebbfgs> Energy rose from     -3579.581505     to     -3579.556755     by     0.2474941241E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.581505         0.000000000        -3579.556755         0.000000000    
 nebbfgs> steps:   1491    -170.4561447         38.66100049       48.05%  11.1             0.12517E-04        1000.0    
 nebbfgs> Energy rose from     -3579.579039     to     -3576.005370     by      3.573669057     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.579039         0.000000000        -3576.005370         0.000000000    
 nebbfgs> Energy rose from     -3579.579039     to     -3579.321901     by     0.2571374905     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.579039         0.000000000        -3579.321901         0.000000000    
 nebbfgs> Energy rose from     -3579.579039     to     -3579.554260     by     0.2477936502E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.579039         0.000000000        -3579.554260         0.000000000    
 nebbfgs> steps:   1492    -170.4560272         38.65620099       48.04%  11.1             0.12516E-04        1000.0    
 nebbfgs> Energy rose from     -3579.576570     to     -3575.996766     by      3.579803974     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.576570         0.000000000        -3575.996766         0.000000000    
 nebbfgs> Energy rose from     -3579.576570     to     -3579.319102     by     0.2574686227     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.576570         0.000000000        -3579.319102         0.000000000    
 nebbfgs> Energy rose from     -3579.576570     to     -3579.551761     by     0.2480944917E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.576570         0.000000000        -3579.551761         0.000000000    
 nebbfgs> steps:   1493    -170.4559095         38.65137195       48.04%  11.1             0.12515E-04        1000.0    
 nebbfgs> Energy rose from     -3579.574099     to     -3575.988117     by      3.585982145     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.574099         0.000000000        -3575.988117         0.000000000    
 nebbfgs> Energy rose from     -3579.574099     to     -3579.316297     by     0.2578013707     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.574099         0.000000000        -3579.316297         0.000000000    
 nebbfgs> Energy rose from     -3579.574099     to     -3579.549259     by     0.2483966589E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.574099         0.000000000        -3579.549259         0.000000000    
 nebbfgs> steps:   1494    -170.4557916         38.64651334       48.04%  11.1             0.12514E-04        1000.0    
 nebbfgs> Energy rose from     -3579.571624     to     -3575.979420     by      3.592203943     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.571624         0.000000000        -3575.979420         0.000000000    
 nebbfgs> Energy rose from     -3579.571624     to     -3579.313488     by     0.2581357474     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.571624         0.000000000        -3579.313488         0.000000000    
 nebbfgs> Energy rose from     -3579.571624     to     -3579.546754     by     0.2487001625E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.571624         0.000000000        -3579.546754         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1495    -170.4556736         38.64162508       48.03%  11.1             0.12513E-04        1000.0    
 nebbfgs> Energy rose from     -3579.569146     to     -3575.970677     by      3.598469745     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.569146         0.000000000        -3575.970677         0.000000000    
 nebbfgs> Energy rose from     -3579.569146     to     -3579.310675     by     0.2584717661     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.569146         0.000000000        -3579.310675         0.000000000    
 nebbfgs> Energy rose from     -3579.569146     to     -3579.544246     by     0.2490050131E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.569146         0.000000000        -3579.544246         0.000000000    
 nebbfgs> steps:   1496    -170.4555555         38.63670715       48.03%  11.1             0.12512E-04        1000.0    
 nebbfgs> Energy rose from     -3579.566666     to     -3575.961886     by      3.604779928     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.566666         0.000000000        -3575.961886         0.000000000    
 nebbfgs> Energy rose from     -3579.566666     to     -3579.307856     by     0.2588094400     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.566666         0.000000000        -3579.307856         0.000000000    
 nebbfgs> Energy rose from     -3579.566666     to     -3579.541735     by     0.2493112214E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.566666         0.000000000        -3579.541735         0.000000000    
 nebbfgs> steps:   1497    -170.4554372         38.63175950       48.03%  11.1             0.12511E-04        1000.0    
 nebbfgs> Energy rose from     -3579.564182     to     -3575.953047     by      3.611134868     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.564182         0.000000000        -3575.953047         0.000000000    
 nebbfgs> Energy rose from     -3579.564182     to     -3579.305033     by     0.2591487825     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.564182         0.000000000        -3579.305033         0.000000000    
 nebbfgs> Energy rose from     -3579.564182     to     -3579.539220     by     0.2496187980E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.564182         0.000000000        -3579.539220         0.000000000    
 nebbfgs> steps:   1498    -170.4553188         38.62678208       48.03%  11.1             0.12511E-04        1000.0    
 nebbfgs> Energy rose from     -3579.561696     to     -3575.944161     by      3.617534948     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.561696         0.000000000        -3575.944161         0.000000000    
 nebbfgs> Energy rose from     -3579.561696     to     -3579.302206     by     0.2594898068     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.561696         0.000000000        -3579.302206         0.000000000    
 nebbfgs> Energy rose from     -3579.561696     to     -3579.536703     by     0.2499277539E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.561696         0.000000000        -3579.536703         0.000000000    
 nebbfgs> steps:   1499    -170.4552003         38.62177486       48.02%  11.1             0.12510E-04        1000.0    
 nebbfgs> Energy rose from     -3579.559206     to     -3575.935225     by      3.623980548     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.559206         0.000000000        -3575.935225         0.000000000    
 nebbfgs> Energy rose from     -3579.559206     to     -3579.299373     by     0.2598325264     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.559206         0.000000000        -3579.299373         0.000000000    
 nebbfgs> Energy rose from     -3579.559206     to     -3579.534182     by     0.2502381000E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.559206         0.000000000        -3579.534182         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1500    -170.4550816         38.61673779       48.02%  11.1             0.12509E-04        1000.0    
 rwg> NEB coordinates were saved to xyz file "neb.1500.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1500"
 nebbfgs> Energy rose from     -3579.556713     to     -3575.926241     by      3.630472052     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.556713         0.000000000        -3575.926241         0.000000000    
 nebbfgs> Energy rose from     -3579.556713     to     -3579.296536     by     0.2601769549     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.556713         0.000000000        -3579.296536         0.000000000    
 nebbfgs> Energy rose from     -3579.556713     to     -3579.531658     by     0.2505498469E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.556713         0.000000000        -3579.531658         0.000000000    
 nebbfgs> steps:   1501    -170.4549627         38.61167084       48.02%  11.1             0.12508E-04        1000.0    
 nebbfgs> Energy rose from     -3579.554217     to     -3575.917207     by      3.637009844     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.554217         0.000000000        -3575.917207         0.000000000    
 nebbfgs> Energy rose from     -3579.554217     to     -3579.293694     by     0.2605231058     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.554217         0.000000000        -3579.293694         0.000000000    
 nebbfgs> Energy rose from     -3579.554217     to     -3579.529131     by     0.2508630059E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.554217         0.000000000        -3579.529131         0.000000000    
 nebbfgs> steps:   1502    -170.4548437         38.60657397       48.01%  11.1             0.12507E-04        1000.0    
 nebbfgs> Energy rose from     -3579.551718     to     -3575.908124     by      3.643594310     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.551718         0.000000000        -3575.908124         0.000000000    
 nebbfgs> Energy rose from     -3579.551718     to     -3579.290847     by     0.2608709927     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.551718         0.000000000        -3579.290847         0.000000000    
 nebbfgs> Energy rose from     -3579.551718     to     -3579.526600     by     0.2511775879E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.551718         0.000000000        -3579.526600         0.000000000    
 nebbfgs> steps:   1503    -170.4547246         38.60144715       48.01%  11.1             0.12506E-04        1000.0    
 nebbfgs> Energy rose from     -3579.549216     to     -3575.898990     by      3.650225838     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.549216         0.000000000        -3575.898990         0.000000000    
 nebbfgs> Energy rose from     -3579.549216     to     -3579.287995     by     0.2612206293     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.549216         0.000000000        -3579.287995         0.000000000    
 nebbfgs> Energy rose from     -3579.549216     to     -3579.524067     by     0.2514936040E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.549216         0.000000000        -3579.524067         0.000000000    
 nebbfgs> steps:   1504    -170.4546053         38.59629036       48.01%  11.1             0.12505E-04        1000.0    
 nebbfgs> Energy rose from     -3579.546711     to     -3575.889806     by      3.656904816     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.546711         0.000000000        -3575.889806         0.000000000    
 nebbfgs> Energy rose from     -3579.546711     to     -3579.285139     by     0.2615720293     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.546711         0.000000000        -3579.285139         0.000000000    
 nebbfgs> Energy rose from     -3579.546711     to     -3579.521530     by     0.2518110653E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.546711         0.000000000        -3579.521530         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1505    -170.4544858         38.59110356       48.01%  11.1             0.12504E-04        1000.0    
 nebbfgs> Energy rose from     -3579.544202     to     -3575.880571     by      3.663631635     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.544202         0.000000000        -3575.880571         0.000000000    
 nebbfgs> Energy rose from     -3579.544202     to     -3579.282277     by     0.2619252066     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.544202         0.000000000        -3579.282277         0.000000000    
 nebbfgs> Energy rose from     -3579.544202     to     -3579.518989     by     0.2521299831E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.544202         0.000000000        -3579.518989         0.000000000    
 nebbfgs> steps:   1506    -170.4543662         38.58588672       48.00%  11.1             0.12503E-04        1000.0    
 nebbfgs> Energy rose from     -3579.541691     to     -3575.871284     by      3.670406685     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.541691         0.000000000        -3575.871284         0.000000000    
 nebbfgs> Energy rose from     -3579.541691     to     -3579.279411     by     0.2622801750     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.541691         0.000000000        -3579.279411         0.000000000    
 nebbfgs> Energy rose from     -3579.541691     to     -3579.516446     by     0.2524503685E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.541691         0.000000000        -3579.516446         0.000000000    
 nebbfgs> steps:   1507    -170.4542465         38.58063982       48.00%  11.1             0.12502E-04        1000.0    
 nebbfgs> Energy rose from     -3579.539176     to     -3575.861946     by      3.677230360     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.539176         0.000000000        -3575.861946         0.000000000    
 nebbfgs> Energy rose from     -3579.539176     to     -3579.276539     by     0.2626369485     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.539176         0.000000000        -3579.276539         0.000000000    
 nebbfgs> Energy rose from     -3579.539176     to     -3579.513899     by     0.2527722330E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.539176         0.000000000        -3579.513899         0.000000000    
 nebbfgs> steps:   1508    -170.4541266         38.57536285       48.00%  11.1             0.12501E-04        1000.0    
 nebbfgs> Energy rose from     -3579.536658     to     -3575.852555     by      3.684103054     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.536658         0.000000000        -3575.852555         0.000000000    
 nebbfgs> Energy rose from     -3579.536658     to     -3579.273663     by     0.2629955411     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.536658         0.000000000        -3579.273663         0.000000000    
 nebbfgs> Energy rose from     -3579.536658     to     -3579.511349     by     0.2530955879E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.536658         0.000000000        -3579.511349         0.000000000    
 nebbfgs> steps:   1509    -170.4540065         38.57005577       47.99%  11.1             0.12500E-04        1000.0    
 nebbfgs> Energy rose from     -3579.534137     to     -3575.843112     by      3.691025161     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.534137         0.000000000        -3575.843112         0.000000000    
 nebbfgs> Energy rose from     -3579.534137     to     -3579.270781     by     0.2633559667     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.534137         0.000000000        -3579.270781         0.000000000    
 nebbfgs> Energy rose from     -3579.534137     to     -3579.508795     by     0.2534204446E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.534137         0.000000000        -3579.508795         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1510    -170.4538863         38.56471857       47.99%  11.1             0.12499E-04        1000.0    
 nebbfgs> Energy rose from     -3579.531613     to     -3575.833616     by      3.697997077     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.531613         0.000000000        -3575.833616         0.000000000    
 nebbfgs> Energy rose from     -3579.531613     to     -3579.267895     by     0.2637182395     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.531613         0.000000000        -3579.267895         0.000000000    
 nebbfgs> Energy rose from     -3579.531613     to     -3579.506238     by     0.2537468145E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.531613         0.000000000        -3579.506238         0.000000000    
 nebbfgs> steps:   1511    -170.4537660         38.55935124       47.99%  11.1             0.12498E-04        1000.0    
 nebbfgs> Energy rose from     -3579.529085     to     -3575.824066     by      3.705019201     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.529085         0.000000000        -3575.824066         0.000000000    
 nebbfgs> Energy rose from     -3579.529085     to     -3579.265003     by     0.2640823736     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.529085         0.000000000        -3579.265003         0.000000000    
 nebbfgs> Energy rose from     -3579.529085     to     -3579.503678     by     0.2540747093E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.529085         0.000000000        -3579.503678         0.000000000    
 nebbfgs> steps:   1512    -170.4536455         38.55395376       47.98%  11.1             0.12497E-04        1000.0    
 nebbfgs> Energy rose from     -3579.526555     to     -3575.814463     by      3.712091929     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.526555         0.000000000        -3575.814463         0.000000000    
 nebbfgs> Energy rose from     -3579.526555     to     -3579.262106     by     0.2644483833     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.526555         0.000000000        -3579.262106         0.000000000    
 nebbfgs> Energy rose from     -3579.526555     to     -3579.501114     by     0.2544041404E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.526555         0.000000000        -3579.501114         0.000000000    
 nebbfgs> steps:   1513    -170.4535248         38.54852613       47.98%  11.1             0.12496E-04        1000.0    
 nebbfgs> Energy rose from     -3579.524021     to     -3575.804805     by      3.719215661     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.524021         0.000000000        -3575.804805         0.000000000    
 nebbfgs> Energy rose from     -3579.524021     to     -3579.259204     by     0.2648162828     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.524021         0.000000000        -3579.259204         0.000000000    
 nebbfgs> Energy rose from     -3579.524021     to     -3579.498547     by     0.2547351196E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.524021         0.000000000        -3579.498547         0.000000000    
 nebbfgs> steps:   1514    -170.4534040         38.54306832       47.98%  11.1             0.12496E-04        1000.0    
 nebbfgs> Energy rose from     -3579.521483     to     -3575.795093     by      3.726390797     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.521483         0.000000000        -3575.795093         0.000000000    
 nebbfgs> Energy rose from     -3579.521483     to     -3579.256297     by     0.2651860864     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.521483         0.000000000        -3579.256297         0.000000000    
 nebbfgs> Energy rose from     -3579.521483     to     -3579.495977     by     0.2550676584E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.521483         0.000000000        -3579.495977         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1515    -170.4532830         38.53758034       47.98%  11.1             0.12495E-04        1000.0    
 nebbfgs> Energy rose from     -3579.518943     to     -3575.785325     by      3.733617738     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.518943         0.000000000        -3575.785325         0.000000000    
 nebbfgs> Energy rose from     -3579.518943     to     -3579.253385     by     0.2655578084     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.518943         0.000000000        -3579.253385         0.000000000    
 nebbfgs> Energy rose from     -3579.518943     to     -3579.493403     by     0.2554017687E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.518943         0.000000000        -3579.493403         0.000000000    
 nebbfgs> steps:   1516    -170.4531619         38.53206218       47.97%  11.1             0.12494E-04        1000.0    
 nebbfgs> Energy rose from     -3579.516399     to     -3575.775502     by      3.740896887     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.516399         0.000000000        -3575.775502         0.000000000    
 nebbfgs> Energy rose from     -3579.516399     to     -3579.250467     by     0.2659314633     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.516399         0.000000000        -3579.250467         0.000000000    
 nebbfgs> Energy rose from     -3579.516399     to     -3579.490825     by     0.2557374622E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.516399         0.000000000        -3579.490825         0.000000000    
 nebbfgs> steps:   1517    -170.4530406         38.52651385       47.97%  11.1             0.12493E-04        1000.0    
 nebbfgs> Energy rose from     -3579.513852     to     -3575.765623     by      3.748228646     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.513852         0.000000000        -3575.765623         0.000000000    
 nebbfgs> Energy rose from     -3579.513852     to     -3579.247545     by     0.2663070655     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.513852         0.000000000        -3579.247545         0.000000000    
 nebbfgs> Energy rose from     -3579.513852     to     -3579.488244     by     0.2560747508E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.513852         0.000000000        -3579.488244         0.000000000    
 nebbfgs> steps:   1518    -170.4529191         38.52093533       47.97%  11.1             0.12492E-04        1000.0    
 nebbfgs> Energy rose from     -3579.511301     to     -3575.755688     by      3.755613417     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.511301         0.000000000        -3575.755688         0.000000000    
 nebbfgs> Energy rose from     -3579.511301     to     -3579.244617     by     0.2666846296     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.511301         0.000000000        -3579.244617         0.000000000    
 nebbfgs> Energy rose from     -3579.511301     to     -3579.485660     by     0.2564136463E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.511301         0.000000000        -3579.485660         0.000000000    
 nebbfgs> steps:   1519    -170.4527975         38.51532663       47.96%  11.1             0.12491E-04        1000.0    
 nebbfgs> Energy rose from     -3579.508747     to     -3575.745696     by      3.763051606     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.508747         0.000000000        -3575.745696         0.000000000    
 nebbfgs> Energy rose from     -3579.508747     to     -3579.241683     by     0.2670641700     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.508747         0.000000000        -3579.241683         0.000000000    
 nebbfgs> Energy rose from     -3579.508747     to     -3579.483072     by     0.2567541606E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.508747         0.000000000        -3579.483072         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1520    -170.4526757         38.50968777       47.96%  11.1             0.12490E-04        1000.0    
 nebbfgs> Energy rose from     -3579.506190     to     -3575.735646     by      3.770543618     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.506190         0.000000000        -3575.735646         0.000000000    
 nebbfgs> Energy rose from     -3579.506190     to     -3579.238744     by     0.2674457014     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.506190         0.000000000        -3579.238744         0.000000000    
 nebbfgs> Energy rose from     -3579.506190     to     -3579.480480     by     0.2570963058E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.506190         0.000000000        -3579.480480         0.000000000    
 nebbfgs> steps:   1521    -170.4525538         38.50401874       47.96%  11.1             0.12489E-04        1000.0    
 nebbfgs> Energy rose from     -3579.503629     to     -3575.725540     by      3.778089856     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.503629         0.000000000        -3575.725540         0.000000000    
 nebbfgs> Energy rose from     -3579.503629     to     -3579.235800     by     0.2678292384     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.503629         0.000000000        -3579.235800         0.000000000    
 nebbfgs> Energy rose from     -3579.503629     to     -3579.477885     by     0.2574400938E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.503629         0.000000000        -3579.477885         0.000000000    
 nebbfgs> steps:   1522    -170.4524317         38.49831955       47.95%  11.1             0.12488E-04        1000.0    
 nebbfgs> Energy rose from     -3579.501065     to     -3575.715375     by      3.785690728     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.501065         0.000000000        -3575.715375         0.000000000    
 nebbfgs> Energy rose from     -3579.501065     to     -3579.232851     by     0.2682147956     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.501065         0.000000000        -3579.232851         0.000000000    
 nebbfgs> Energy rose from     -3579.501065     to     -3579.475287     by     0.2577855368E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.501065         0.000000000        -3579.475287         0.000000000    
 nebbfgs> steps:   1523    -170.4523094         38.49259023       47.95%  11.1             0.12487E-04        1000.0    
 nebbfgs> Energy rose from     -3579.498498     to     -3575.705151     by      3.793346641     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.498498         0.000000000        -3575.705151         0.000000000    
 nebbfgs> Energy rose from     -3579.498498     to     -3579.229896     by     0.2686023878     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.498498         0.000000000        -3579.229896         0.000000000    
 nebbfgs> Energy rose from     -3579.498498     to     -3579.472685     by     0.2581326468E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.498498         0.000000000        -3579.472685         0.000000000    
 nebbfgs> steps:   1524    -170.4521870         38.48683078       47.95%  11.1             0.12486E-04        1000.0    
 nebbfgs> Energy rose from     -3579.495927     to     -3575.694869     by      3.801057999     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.495927         0.000000000        -3575.694869         0.000000000    
 nebbfgs> Energy rose from     -3579.495927     to     -3579.226935     by     0.2689920298     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.495927         0.000000000        -3579.226935         0.000000000    
 nebbfgs> Energy rose from     -3579.495927     to     -3579.470079     by     0.2584814360E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.495927         0.000000000        -3579.470079         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1525    -170.4520644         38.48104122       47.95%  11.1             0.12485E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1525"
 nebbfgs> Energy rose from     -3579.493353     to     -3575.684528     by      3.808825212     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.493353         0.000000000        -3575.684528         0.000000000    
 nebbfgs> Energy rose from     -3579.493353     to     -3579.223969     by     0.2693837363     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.493353         0.000000000        -3579.223969         0.000000000    
 nebbfgs> Energy rose from     -3579.493353     to     -3579.467470     by     0.2588319166E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.493353         0.000000000        -3579.467470         0.000000000    
 nebbfgs> steps:   1526    -170.4519417         38.47522158       47.94%  11.1             0.12484E-04        1000.0    
 nebbfgs> Energy rose from     -3579.490775     to     -3575.674126     by      3.816648687     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.490775         0.000000000        -3575.674126         0.000000000    
 nebbfgs> Energy rose from     -3579.490775     to     -3579.220997     by     0.2697775222     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.490775         0.000000000        -3579.220997         0.000000000    
 nebbfgs> Energy rose from     -3579.490775     to     -3579.464857     by     0.2591841009E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.490775         0.000000000        -3579.464857         0.000000000    
 nebbfgs> steps:   1527    -170.4518187         38.46937187       47.94%  11.1             0.12483E-04        1000.0    
 nebbfgs> Energy rose from     -3579.488194     to     -3575.663665     by      3.824528830     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.488194         0.000000000        -3575.663665         0.000000000    
 nebbfgs> Energy rose from     -3579.488194     to     -3579.218020     by     0.2701734023     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.488194         0.000000000        -3579.218020         0.000000000    
 nebbfgs> Energy rose from     -3579.488194     to     -3579.462240     by     0.2595380011E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.488194         0.000000000        -3579.462240         0.000000000    
 nebbfgs> steps:   1528    -170.4516957         38.46349212       47.94%  11.1             0.12482E-04        1000.0    
 nebbfgs> Energy rose from     -3579.485609     to     -3575.653143     by      3.832466052     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.485609         0.000000000        -3575.653143         0.000000000    
 nebbfgs> Energy rose from     -3579.485609     to     -3579.215038     by     0.2705713916     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.485609         0.000000000        -3579.215038         0.000000000    
 nebbfgs> Energy rose from     -3579.485609     to     -3579.459620     by     0.2598936296E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.485609         0.000000000        -3579.459620         0.000000000    
 nebbfgs> steps:   1529    -170.4515724         38.45758236       47.93%  11.1             0.12481E-04        1000.0    
 nebbfgs> Energy rose from     -3579.483021     to     -3575.642560     by      3.840460759     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.483021         0.000000000        -3575.642560         0.000000000    
 nebbfgs> Energy rose from     -3579.483021     to     -3579.212049     by     0.2709715048     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.483021         0.000000000        -3579.212049         0.000000000    
 nebbfgs> Energy rose from     -3579.483021     to     -3579.456996     by     0.2602509987E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.483021         0.000000000        -3579.456996         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1530    -170.4514490         38.45164262       47.93%  11.1             0.12480E-04        1000.0    
 nebbfgs> Energy rose from     -3579.480429     to     -3575.631916     by      3.848513360     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.480429         0.000000000        -3575.631916         0.000000000    
 nebbfgs> Energy rose from     -3579.480429     to     -3579.209055     by     0.2713737572     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.480429         0.000000000        -3579.209055         0.000000000    
 nebbfgs> Energy rose from     -3579.480429     to     -3579.454368     by     0.2606101208E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.480429         0.000000000        -3579.454368         0.000000000    
 nebbfgs> steps:   1531    -170.4513254         38.44567294       47.93%  11.1             0.12479E-04        1000.0    
 nebbfgs> Energy rose from     -3579.477834     to     -3575.621209     by      3.856624264     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.477834         0.000000000        -3575.621209         0.000000000    
 nebbfgs> Energy rose from     -3579.477834     to     -3579.206055     by     0.2717781635     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.477834         0.000000000        -3579.206055         0.000000000    
 nebbfgs> Energy rose from     -3579.477834     to     -3579.451736     by     0.2609710084E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.477834         0.000000000        -3579.451736         0.000000000    
 nebbfgs> steps:   1532    -170.4512016         38.43967334       47.93%  11.1             0.12478E-04        1000.0    
 nebbfgs> Energy rose from     -3579.475235     to     -3575.610441     by      3.864793879     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.475235         0.000000000        -3575.610441         0.000000000    
 nebbfgs> Energy rose from     -3579.475235     to     -3579.203050     by     0.2721847388     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.475235         0.000000000        -3579.203050         0.000000000    
 nebbfgs> Energy rose from     -3579.475235     to     -3579.449101     by     0.2613336741E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.475235         0.000000000        -3579.449101         0.000000000    
 nebbfgs> steps:   1533    -170.4510777         38.43364388       47.92%  11.1             0.12477E-04        1000.0    
 nebbfgs> Energy rose from     -3579.472632     to     -3575.599610     by      3.873022613     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.472632         0.000000000        -3575.599610         0.000000000    
 nebbfgs> Energy rose from     -3579.472632     to     -3579.200039     by     0.2725934982     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.472632         0.000000000        -3579.200039         0.000000000    
 nebbfgs> Energy rose from     -3579.472632     to     -3579.446462     by     0.2616981302E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.472632         0.000000000        -3579.446462         0.000000000    
 nebbfgs> steps:   1534    -170.4509536         38.42758458       47.92%  11.1             0.12476E-04        1000.0    
 nebbfgs> Energy rose from     -3579.470026     to     -3575.588715     by      3.881310874     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.470026         0.000000000        -3575.588715         0.000000000    
 nebbfgs> Energy rose from     -3579.470026     to     -3579.197022     by     0.2730044567     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.470026         0.000000000        -3579.197022         0.000000000    
 nebbfgs> Energy rose from     -3579.470026     to     -3579.443820     by     0.2620643893E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.470026         0.000000000        -3579.443820         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1535    -170.4508293         38.42149550       47.92%  11.1             0.12475E-04        1000.0    
 nebbfgs> Energy rose from     -3579.467416     to     -3575.577757     by      3.889659071     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.467416         0.000000000        -3575.577757         0.000000000    
 nebbfgs> Energy rose from     -3579.467416     to     -3579.193999     by     0.2734176295     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.467416         0.000000000        -3579.193999         0.000000000    
 nebbfgs> Energy rose from     -3579.467416     to     -3579.441173     by     0.2624324641E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.467416         0.000000000        -3579.441173         0.000000000    
 nebbfgs> steps:   1536    -170.4507049         38.41537668       47.91%  11.1             0.12474E-04        1000.0    
 nebbfgs> Energy rose from     -3579.464803     to     -3575.566735     by      3.898067611     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.464803         0.000000000        -3575.566735         0.000000000    
 nebbfgs> Energy rose from     -3579.464803     to     -3579.190970     by     0.2738330316     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.464803         0.000000000        -3579.190970         0.000000000    
 nebbfgs> Energy rose from     -3579.464803     to     -3579.438523     by     0.2628023672E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.464803         0.000000000        -3579.438523         0.000000000    
 nebbfgs> steps:   1537    -170.4505803         38.40922817       47.91%  11.1             0.12473E-04        1000.0    
 nebbfgs> Energy rose from     -3579.462186     to     -3575.555649     by      3.906536902     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.462186         0.000000000        -3575.555649         0.000000000    
 nebbfgs> Energy rose from     -3579.462186     to     -3579.187935     by     0.2742506781     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.462186         0.000000000        -3579.187935         0.000000000    
 nebbfgs> Energy rose from     -3579.462186     to     -3579.435869     by     0.2631741112E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.462186         0.000000000        -3579.435869         0.000000000    
 nebbfgs> steps:   1538    -170.4504555         38.40305003       47.91%  11.1             0.12472E-04        1000.0    
 nebbfgs> Energy rose from     -3579.459565     to     -3575.544498     by      3.915067351     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.459565         0.000000000        -3575.544498         0.000000000    
 nebbfgs> Energy rose from     -3579.459565     to     -3579.184895     by     0.2746705843     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.459565         0.000000000        -3579.184895         0.000000000    
 nebbfgs> Energy rose from     -3579.459565     to     -3579.433211     by     0.2635477088E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.459565         0.000000000        -3579.433211         0.000000000    
 nebbfgs> steps:   1539    -170.4503305         38.39684231       47.90%  11.1             0.12471E-04        1000.0    
 nebbfgs> Energy rose from     -3579.456941     to     -3575.533282     by      3.923659365     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.456941         0.000000000        -3575.533282         0.000000000    
 nebbfgs> Energy rose from     -3579.456941     to     -3579.181848     by     0.2750927653     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.456941         0.000000000        -3579.181848         0.000000000    
 nebbfgs> Energy rose from     -3579.456941     to     -3579.430549     by     0.2639231728E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.456941         0.000000000        -3579.430549         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1540    -170.4502054         38.39060506       47.90%  11.1             0.12470E-04        1000.0    
 nebbfgs> Energy rose from     -3579.454313     to     -3575.522000     by      3.932313349     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.454313         0.000000000        -3575.522000         0.000000000    
 nebbfgs> Energy rose from     -3579.454313     to     -3579.178796     by     0.2755172362     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.454313         0.000000000        -3579.178796         0.000000000    
 nebbfgs> Energy rose from     -3579.454313     to     -3579.427883     by     0.2643005159E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.454313         0.000000000        -3579.427883         0.000000000    
 nebbfgs> steps:   1541    -170.4500801         38.38433836       47.90%  11.1             0.12469E-04        1000.0    
 nebbfgs> Energy rose from     -3579.451681     to     -3575.510651     by      3.941029710     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.451681         0.000000000        -3575.510651         0.000000000    
 nebbfgs> Energy rose from     -3579.451681     to     -3579.175737     by     0.2759440123     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.451681         0.000000000        -3579.175737         0.000000000    
 nebbfgs> Energy rose from     -3579.451681     to     -3579.425213     by     0.2646797509E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.451681         0.000000000        -3579.425213         0.000000000    
 nebbfgs> steps:   1542    -170.4499545         38.37804226       47.90%  11.1             0.12468E-04        1000.0    
 nebbfgs> Energy rose from     -3579.449046     to     -3575.499237     by      3.949808852     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.449046         0.000000000        -3575.499237         0.000000000    
 nebbfgs> Energy rose from     -3579.449046     to     -3579.172672     by     0.2763731088     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.449046         0.000000000        -3579.172672         0.000000000    
 nebbfgs> Energy rose from     -3579.449046     to     -3579.422539     by     0.2650608906E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.449046         0.000000000        -3579.422539         0.000000000    
 nebbfgs> steps:   1543    -170.4498289         38.37171683       47.89%  11.1             0.12467E-04        1000.0    
 nebbfgs> Energy rose from     -3579.446406     to     -3575.487755     by      3.958651181     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.446406         0.000000000        -3575.487755         0.000000000    
 nebbfgs> Energy rose from     -3579.446406     to     -3579.169602     by     0.2768045409     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.446406         0.000000000        -3579.169602         0.000000000    
 nebbfgs> Energy rose from     -3579.446406     to     -3579.419862     by     0.2654439479E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.446406         0.000000000        -3579.419862         0.000000000    
 nebbfgs> steps:   1544    -170.4497030         38.36536214       47.89%  11.1             0.12466E-04        1000.0    
 nebbfgs> Energy rose from     -3579.443763     to     -3575.476206     by      3.967557098     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.443763         0.000000000        -3575.476206         0.000000000    
 nebbfgs> Energy rose from     -3579.443763     to     -3579.166525     by     0.2772383238     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.443763         0.000000000        -3579.166525         0.000000000    
 nebbfgs> Energy rose from     -3579.443763     to     -3579.417180     by     0.2658289356E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.443763         0.000000000        -3579.417180         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1545    -170.4495770         38.35897827       47.89%  11.1             0.12465E-04        1000.0    
 nebbfgs> Energy rose from     -3579.441116     to     -3575.464589     by      3.976527008     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.441116         0.000000000        -3575.464589         0.000000000    
 nebbfgs> Energy rose from     -3579.441116     to     -3579.163442     by     0.2776744728     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.441116         0.000000000        -3579.163442         0.000000000    
 nebbfgs> Energy rose from     -3579.441116     to     -3579.414495     by     0.2662158666E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.441116         0.000000000        -3579.414495         0.000000000    
 nebbfgs> steps:   1546    -170.4494507         38.35256529       47.88%  11.1             0.12464E-04        1000.0    
 nebbfgs> Energy rose from     -3579.438466     to     -3575.452904     by      3.985561313     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.438466         0.000000000        -3575.452904         0.000000000    
 nebbfgs> Energy rose from     -3579.438466     to     -3579.160353     by     0.2781130031     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.438466         0.000000000        -3579.160353         0.000000000    
 nebbfgs> Energy rose from     -3579.438466     to     -3579.411805     by     0.2666047538E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.438466         0.000000000        -3579.411805         0.000000000    
 nebbfgs> steps:   1547    -170.4493243         38.34612327       47.88%  11.1             0.12463E-04        1000.0    
 nebbfgs> Energy rose from     -3579.435811     to     -3575.441151     by      3.994660413     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.435811         0.000000000        -3575.441151         0.000000000    
 nebbfgs> Energy rose from     -3579.435811     to     -3579.157257     by     0.2785539299     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.435811         0.000000000        -3579.157257         0.000000000    
 nebbfgs> Energy rose from     -3579.435811     to     -3579.409111     by     0.2669956103E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.435811         0.000000000        -3579.409111         0.000000000    
 nebbfgs> steps:   1548    -170.4491977         38.33965231       47.88%  11.1             0.12462E-04        1000.0    
 nebbfgs> Energy rose from     -3579.433153     to     -3575.429328     by      4.003824708     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.433153         0.000000000        -3575.429328         0.000000000    
 nebbfgs> Energy rose from     -3579.433153     to     -3579.154155     by     0.2789972686     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.433153         0.000000000        -3579.154155         0.000000000    
 nebbfgs> Energy rose from     -3579.433153     to     -3579.406414     by     0.2673884488E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.433153         0.000000000        -3579.406414         0.000000000    
 nebbfgs> steps:   1549    -170.4490710         38.33315248       47.88%  11.1             0.12461E-04        1000.0    
 nebbfgs> Energy rose from     -3579.430490     to     -3575.417436     by      4.013054598     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.430490         0.000000000        -3575.417436         0.000000000    
 nebbfgs> Energy rose from     -3579.430490     to     -3579.151047     by     0.2794430342     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.430490         0.000000000        -3579.151047         0.000000000    
 nebbfgs> Energy rose from     -3579.430490     to     -3579.403712     by     0.2677832825E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.430490         0.000000000        -3579.403712         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1550    -170.4489440         38.32662387       47.87%  11.1             0.12460E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1550"
 nebbfgs> Energy rose from     -3579.427824     to     -3575.405474     by      4.022350480     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.427824         0.000000000        -3575.405474         0.000000000    
 nebbfgs> Energy rose from     -3579.427824     to     -3579.147933     by     0.2798912422     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.427824         0.000000000        -3579.147933         0.000000000    
 nebbfgs> Energy rose from     -3579.427824     to     -3579.401006     by     0.2681801244E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.427824         0.000000000        -3579.401006         0.000000000    
 nebbfgs> steps:   1551    -170.4488169         38.32006658       47.87%  11.1             0.12459E-04        1000.0    
 nebbfgs> Energy rose from     -3579.425154     to     -3575.393441     by      4.031712752     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.425154         0.000000000        -3575.393441         0.000000000    
 nebbfgs> Energy rose from     -3579.425154     to     -3579.144812     by     0.2803419077     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.425154         0.000000000        -3579.144812         0.000000000    
 nebbfgs> Energy rose from     -3579.425154     to     -3579.398296     by     0.2685789874E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.425154         0.000000000        -3579.398296         0.000000000    
 nebbfgs> steps:   1552    -170.4486895         38.31348070       47.87%  11.1             0.12458E-04        1000.0    
 nebbfgs> Energy rose from     -3579.422480     to     -3575.381338     by      4.041141809     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.422480         0.000000000        -3575.381338         0.000000000    
 nebbfgs> Energy rose from     -3579.422480     to     -3579.141685     by     0.2807950460     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.422480         0.000000000        -3579.141685         0.000000000    
 nebbfgs> Energy rose from     -3579.422480     to     -3579.395582     by     0.2689798846E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.422480         0.000000000        -3579.395582         0.000000000    
 nebbfgs> steps:   1553    -170.4485620         38.30686632       47.86%  11.1             0.12457E-04        1000.0    
 nebbfgs> Energy rose from     -3579.419802     to     -3575.369164     by      4.050638045     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.419802         0.000000000        -3575.369164         0.000000000    
 nebbfgs> Energy rose from     -3579.419802     to     -3579.138551     by     0.2812506723     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.419802         0.000000000        -3579.138551         0.000000000    
 nebbfgs> Energy rose from     -3579.419802     to     -3579.392864     by     0.2693828291E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.419802         0.000000000        -3579.392864         0.000000000    
 nebbfgs> steps:   1554    -170.4484343         38.30022354       47.86%  11.1             0.12456E-04        1000.0    
 nebbfgs> Energy rose from     -3579.417120     to     -3575.356918     by      4.060201853     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.417120         0.000000000        -3575.356918         0.000000000    
 nebbfgs> Energy rose from     -3579.417120     to     -3579.135411     by     0.2817088018     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.417120         0.000000000        -3579.135411         0.000000000    
 nebbfgs> Energy rose from     -3579.417120     to     -3579.390141     by     0.2697878340E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.417120         0.000000000        -3579.390141         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1555    -170.4483064         38.29355247       47.86%  11.1             0.12455E-04        1000.0    
 nebbfgs> Energy rose from     -3579.414434     to     -3575.344601     by      4.069833624     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.414434         0.000000000        -3575.344601         0.000000000    
 nebbfgs> Energy rose from     -3579.414434     to     -3579.132265     by     0.2821694498     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.414434         0.000000000        -3579.132265         0.000000000    
 nebbfgs> Energy rose from     -3579.414434     to     -3579.387415     by     0.2701949124E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.414434         0.000000000        -3579.387415         0.000000000    
 nebbfgs> steps:   1556    -170.4481783         38.28685322       47.86%  11.1             0.12454E-04        1000.0    
 nebbfgs> Energy rose from     -3579.411744     to     -3575.332210     by      4.079533750     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.411744         0.000000000        -3575.332210         0.000000000    
 nebbfgs> Energy rose from     -3579.411744     to     -3579.129112     by     0.2826326314     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.411744         0.000000000        -3579.129112         0.000000000    
 nebbfgs> Energy rose from     -3579.411744     to     -3579.384684     by     0.2706040773E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.411744         0.000000000        -3579.384684         0.000000000    
 nebbfgs> steps:   1557    -170.4480500         38.28012589       47.85%  11.1             0.12453E-04        1000.0    
 nebbfgs> Energy rose from     -3579.409050     to     -3575.319748     by      4.089302618     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.409050         0.000000000        -3575.319748         0.000000000    
 nebbfgs> Energy rose from     -3579.409050     to     -3579.125952     by     0.2830983619     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.409050         0.000000000        -3579.125952         0.000000000    
 nebbfgs> Energy rose from     -3579.409050     to     -3579.381949     by     0.2710153419E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.409050         0.000000000        -3579.381949         0.000000000    
 nebbfgs> steps:   1558    -170.4479215         38.27337060       47.85%  11.1             0.12452E-04        1000.0    
 nebbfgs> Energy rose from     -3579.406352     to     -3575.307211     by      4.099140614     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.406352         0.000000000        -3575.307211         0.000000000    
 nebbfgs> Energy rose from     -3579.406352     to     -3579.122785     by     0.2835666564     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.406352         0.000000000        -3579.122785         0.000000000    
 nebbfgs> Energy rose from     -3579.406352     to     -3579.379209     by     0.2714287194E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.406352         0.000000000        -3579.379209         0.000000000    
 nebbfgs> steps:   1559    -170.4477929         38.26658746       47.85%  11.1             0.12451E-04        1000.0    
 nebbfgs> Energy rose from     -3579.403650     to     -3575.294602     by      4.109048126     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.403650         0.000000000        -3575.294602         0.000000000    
 nebbfgs> Energy rose from     -3579.403650     to     -3579.119612     by     0.2840375301     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.403650         0.000000000        -3579.119612         0.000000000    
 nebbfgs> Energy rose from     -3579.403650     to     -3579.376466     by     0.2718442229E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.403650         0.000000000        -3579.376466         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1560    -170.4476640         38.25977658       47.84%  11.1             0.12450E-04        1000.0    
 nebbfgs> Energy rose from     -3579.400944     to     -3575.281918     by      4.119025536     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.400944         0.000000000        -3575.281918         0.000000000    
 nebbfgs> Energy rose from     -3579.400944     to     -3579.116433     by     0.2845109982     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.400944         0.000000000        -3579.116433         0.000000000    
 nebbfgs> Energy rose from     -3579.400944     to     -3579.373718     by     0.2722618656E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.400944         0.000000000        -3579.373718         0.000000000    
 nebbfgs> steps:   1561    -170.4475349         38.25293810       47.84%  11.1             0.12449E-04        1000.0    
 nebbfgs> Energy rose from     -3579.398233     to     -3575.269160     by      4.129073226     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.398233         0.000000000        -3575.269160         0.000000000    
 nebbfgs> Energy rose from     -3579.398233     to     -3579.113246     by     0.2849870757     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.398233         0.000000000        -3579.113246         0.000000000    
 nebbfgs> Energy rose from     -3579.398233     to     -3579.370965     by     0.2726816605E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.398233         0.000000000        -3579.370965         0.000000000    
 nebbfgs> steps:   1562    -170.4474057         38.24607214       47.84%  11.1             0.12448E-04        1000.0    
 nebbfgs> Energy rose from     -3579.395519     to     -3575.256327     by      4.139191576     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.395519         0.000000000        -3575.256327         0.000000000    
 nebbfgs> Energy rose from     -3579.395519     to     -3579.110053     by     0.2854657777     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.395519         0.000000000        -3579.110053         0.000000000    
 nebbfgs> Energy rose from     -3579.395519     to     -3579.368208     by     0.2731036210E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.395519         0.000000000        -3579.368208         0.000000000    
 nebbfgs> steps:   1563    -170.4472762         38.23917882       47.84%  11.1             0.12447E-04        1000.0    
 nebbfgs> Energy rose from     -3579.392800     to     -3575.243419     by      4.149380964     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.392800         0.000000000        -3575.243419         0.000000000    
 nebbfgs> Energy rose from     -3579.392800     to     -3579.106853     by     0.2859471194     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.392800         0.000000000        -3579.106853         0.000000000    
 nebbfgs> Energy rose from     -3579.392800     to     -3579.365447     by     0.2735277602E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.392800         0.000000000        -3579.365447         0.000000000    
 nebbfgs> steps:   1564    -170.4471465         38.23225828       47.83%  11.1             0.12446E-04        1000.0    
 nebbfgs> Energy rose from     -3579.390077     to     -3575.230436     by      4.159641768     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.390077         0.000000000        -3575.230436         0.000000000    
 nebbfgs> Energy rose from     -3579.390077     to     -3579.103646     by     0.2864311159     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.390077         0.000000000        -3579.103646         0.000000000    
 nebbfgs> Energy rose from     -3579.390077     to     -3579.362682     by     0.2739540912E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.390077         0.000000000        -3579.362682         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1565    -170.4470167         38.22531064       47.83%  11.1             0.12445E-04        1000.0    
 nebbfgs> Energy rose from     -3579.387350     to     -3575.217376     by      4.169974360     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.387350         0.000000000        -3575.217376         0.000000000    
 nebbfgs> Energy rose from     -3579.387350     to     -3579.100432     by     0.2869177820     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.387350         0.000000000        -3579.100432         0.000000000    
 nebbfgs> Energy rose from     -3579.387350     to     -3579.359912     by     0.2743826274E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.387350         0.000000000        -3579.359912         0.000000000    
 nebbfgs> steps:   1566    -170.4468866         38.21833606       47.83%  11.1             0.12444E-04        1000.0    
 nebbfgs> Energy rose from     -3579.384619     to     -3575.204240     by      4.180379114     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.384619         0.000000000        -3575.204240         0.000000000    
 nebbfgs> Energy rose from     -3579.384619     to     -3579.097212     by     0.2874071330     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.384619         0.000000000        -3579.097212         0.000000000    
 nebbfgs> Energy rose from     -3579.384619     to     -3579.357138     by     0.2748133819E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.384619         0.000000000        -3579.357138         0.000000000    
 nebbfgs> steps:   1567    -170.4467564         38.21133467       47.82%  11.1             0.12442E-04        1000.0    
 nebbfgs> Energy rose from     -3579.381883     to     -3575.191027     by      4.190856400     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.381883         0.000000000        -3575.191027         0.000000000    
 nebbfgs> Energy rose from     -3579.381883     to     -3579.093984     by     0.2878991836     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.381883         0.000000000        -3579.093984         0.000000000    
 nebbfgs> Energy rose from     -3579.381883     to     -3579.354359     by     0.2752463679E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.381883         0.000000000        -3579.354359         0.000000000    
 nebbfgs> steps:   1568    -170.4466259         38.20430661       47.82%  11.1             0.12441E-04        1000.0    
 nebbfgs> Energy rose from     -3579.379144     to     -3575.177737     by      4.201406586     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.379144         0.000000000        -3575.177737         0.000000000    
 nebbfgs> Energy rose from     -3579.379144     to     -3579.090750     by     0.2883939490     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.379144         0.000000000        -3579.090750         0.000000000    
 nebbfgs> Energy rose from     -3579.379144     to     -3579.351575     by     0.2756815987E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.379144         0.000000000        -3579.351575         0.000000000    
 nebbfgs> steps:   1569    -170.4464952         38.19725203       47.82%  11.1             0.12440E-04        1000.0    
 nebbfgs> Energy rose from     -3579.376400     to     -3575.164369     by      4.212030037     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.376400         0.000000000        -3575.164369         0.000000000    
 nebbfgs> Energy rose from     -3579.376400     to     -3579.087508     by     0.2888914439     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.376400         0.000000000        -3579.087508         0.000000000    
 nebbfgs> Energy rose from     -3579.376400     to     -3579.348788     by     0.2761190873E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.376400         0.000000000        -3579.348788         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1570    -170.4463643         38.19017108       47.82%  11.1             0.12439E-04        1000.0    
 nebbfgs> Energy rose from     -3579.373651     to     -3575.150924     by      4.222727119     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.373651         0.000000000        -3575.150924         0.000000000    
 nebbfgs> Energy rose from     -3579.373651     to     -3579.084259     by     0.2893916833     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.373651         0.000000000        -3579.084259         0.000000000    
 nebbfgs> Energy rose from     -3579.373651     to     -3579.345995     by     0.2765588472E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.373651         0.000000000        -3579.345995         0.000000000    
 nebbfgs> steps:   1571    -170.4462333         38.18306391       47.81%  11.1             0.12438E-04        1000.0    
 nebbfgs> Energy rose from     -3579.370898     to     -3575.137400     by      4.233498192     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.370898         0.000000000        -3575.137400         0.000000000    
 nebbfgs> Energy rose from     -3579.370898     to     -3579.081004     by     0.2898946821     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.370898         0.000000000        -3579.081004         0.000000000    
 nebbfgs> Energy rose from     -3579.370898     to     -3579.343198     by     0.2770008915E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.370898         0.000000000        -3579.343198         0.000000000    
 nebbfgs> steps:   1572    -170.4461020         38.17596337       47.81%  11.1             0.12437E-04        1000.0    
 nebbfgs> Energy rose from     -3579.368141     to     -3575.129501     by      4.238639961     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.368141         0.000000000        -3575.129501         0.000000000    
 nebbfgs> Energy rose from     -3579.368141     to     -3579.078163     by     0.2899779833     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.368141         0.000000000        -3579.078163         0.000000000    
 nebbfgs> Energy rose from     -3579.368141     to     -3579.340439     by     0.2770247419E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.368141         0.000000000        -3579.340439         0.000000000    
 nebbfgs> steps:   1573    -170.4459707         38.16887068       47.81%  11.1             0.12435E-04        1000.0    
 nebbfgs> Energy rose from     -3579.365384     to     -3575.122220     by      4.243164140     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.365384         0.000000000        -3575.122220         0.000000000    
 nebbfgs> Energy rose from     -3579.365384     to     -3579.075420     by     0.2899637427     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.365384         0.000000000        -3579.075420         0.000000000    
 nebbfgs> Energy rose from     -3579.365384     to     -3579.337690     by     0.2769429618E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.365384         0.000000000        -3579.337690         0.000000000    
 nebbfgs> steps:   1574    -170.4458394         38.16178083       47.80%  11.1             0.12432E-04        1000.0    
 nebbfgs> Energy rose from     -3579.362628     to     -3575.109270     by      4.253357435     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.362628         0.000000000        -3575.109270         0.000000000    
 nebbfgs> Energy rose from     -3579.362628     to     -3579.072357     by     0.2902707918     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.362628         0.000000000        -3579.072357         0.000000000    
 nebbfgs> Energy rose from     -3579.362628     to     -3579.334911     by     0.2771642790E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.362628         0.000000000        -3579.334911         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1575    -170.4457081         38.15468800       47.80%  11.1             0.12429E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1575"
 nebbfgs> Energy rose from     -3579.359869     to     -3575.093000     by      4.266868849     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.359869         0.000000000        -3575.093000         0.000000000    
 nebbfgs> Energy rose from     -3579.359869     to     -3579.069077     by     0.2907919036     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.359869         0.000000000        -3579.069077         0.000000000    
 nebbfgs> Energy rose from     -3579.359869     to     -3579.332110     by     0.2775932072E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.359869         0.000000000        -3579.332110         0.000000000    
 nebbfgs> steps:   1576    -170.4455765         38.14758458       47.80%  11.1             0.12427E-04        1000.0    
 nebbfgs> Energy rose from     -3579.357106     to     -3575.078551     by      4.278555033     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.357106         0.000000000        -3575.078551         0.000000000    
 nebbfgs> Energy rose from     -3579.357106     to     -3579.065842     by     0.2912643685     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.357106         0.000000000        -3579.065842         0.000000000    
 nebbfgs> Energy rose from     -3579.357106     to     -3579.329308     by     0.2779884312E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.357106         0.000000000        -3579.329308         0.000000000    
 nebbfgs> steps:   1577    -170.4454448         38.14046513       47.80%  11.1             0.12425E-04        1000.0    
 nebbfgs> Energy rose from     -3579.354340     to     -3575.065946     by      4.288393988     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.354340         0.000000000        -3575.065946         0.000000000    
 nebbfgs> Energy rose from     -3579.354340     to     -3579.062668     by     0.2916717740     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.354340         0.000000000        -3579.062668         0.000000000    
 nebbfgs> Energy rose from     -3579.354340     to     -3579.326507     by     0.2783311098E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.354340         0.000000000        -3579.326507         0.000000000    
 nebbfgs> steps:   1578    -170.4453128         38.13332813       47.79%  11.1             0.12424E-04        1000.0    
 nebbfgs> Energy rose from     -3579.351570     to     -3575.054178     by      4.297392289     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.351570         0.000000000        -3575.054178         0.000000000    
 nebbfgs> Energy rose from     -3579.351570     to     -3579.059519     by     0.2920504889     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.351570         0.000000000        -3579.059519         0.000000000    
 nebbfgs> Energy rose from     -3579.351570     to     -3579.323705     by     0.2786509470E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.351570         0.000000000        -3579.323705         0.000000000    
 nebbfgs> steps:   1579    -170.4451808         38.12617265       47.79%  11.1             0.12422E-04        1000.0    
 nebbfgs> Energy rose from     -3579.348797     to     -3575.042330     by      4.306466513     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.348797         0.000000000        -3575.042330         0.000000000    
 nebbfgs> Energy rose from     -3579.348797     to     -3579.056360     by     0.2924371636     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.348797         0.000000000        -3579.056360         0.000000000    
 nebbfgs> Energy rose from     -3579.348797     to     -3579.320899     by     0.2789791089E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.348797         0.000000000        -3579.320899         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1580    -170.4450486         38.11899898       47.79%  11.1             0.12421E-04        1000.0    
 nebbfgs> Energy rose from     -3579.346020     to     -3575.030182     by      4.315838461     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.346020         0.000000000        -3575.030182         0.000000000    
 nebbfgs> Energy rose from     -3579.346020     to     -3579.053182     by     0.2928382002     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.346020         0.000000000        -3579.053182         0.000000000    
 nebbfgs> Energy rose from     -3579.346020     to     -3579.318088     by     0.2793202705E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.346020         0.000000000        -3579.318088         0.000000000    
 nebbfgs> steps:   1581    -170.4449162         38.11180680       47.78%  11.1             0.12420E-04        1000.0    
 nebbfgs> Energy rose from     -3579.343241     to     -3575.017888     by      4.325352986     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.343241         0.000000000        -3575.017888         0.000000000    
 nebbfgs> Energy rose from     -3579.343241     to     -3579.049996     by     0.2932452324     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.343241         0.000000000        -3579.049996         0.000000000    
 nebbfgs> Energy rose from     -3579.343241     to     -3579.315274     by     0.2796666436E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.343241         0.000000000        -3579.315274         0.000000000    
 nebbfgs> steps:   1582    -170.4447837         38.10459658       47.78%  11.1             0.12418E-04        1000.0    
 nebbfgs> Energy rose from     -3579.340458     to     -3575.005617     by      4.334840888     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.340458         0.000000000        -3575.005617         0.000000000    
 nebbfgs> Energy rose from     -3579.340458     to     -3579.046807     by     0.2936504161     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.340458         0.000000000        -3579.046807         0.000000000    
 nebbfgs> Energy rose from     -3579.340458     to     -3579.312457     by     0.2800112209E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.340458         0.000000000        -3579.312457         0.000000000    
 nebbfgs> steps:   1583    -170.4446510         38.09736819       47.78%  11.1             0.12417E-04        1000.0    
 nebbfgs> Energy rose from     -3579.337671     to     -3574.993364     by      4.344306906     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.337671         0.000000000        -3574.993364         0.000000000    
 nebbfgs> Energy rose from     -3579.337671     to     -3579.043617     by     0.2940543854     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.337671         0.000000000        -3579.043617         0.000000000    
 nebbfgs> Energy rose from     -3579.337671     to     -3579.309636     by     0.2803546795E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.337671         0.000000000        -3579.309636         0.000000000    
 nebbfgs> steps:   1584    -170.4445182         38.09012220       47.78%  11.1             0.12415E-04        1000.0    
 nebbfgs> Energy rose from     -3579.334881     to     -3574.981054     by      4.353827420     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.334881         0.000000000        -3574.981054         0.000000000    
 nebbfgs> Energy rose from     -3579.334881     to     -3579.040421     by     0.2944604923     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.334881         0.000000000        -3579.040421         0.000000000    
 nebbfgs> Energy rose from     -3579.334881     to     -3579.306811     by     0.2806999634E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.334881         0.000000000        -3579.306811         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1585    -170.4443852         38.08285852       47.77%  11.1             0.12414E-04        1000.0    
 nebbfgs> Energy rose from     -3579.332088     to     -3574.968644     by      4.363444570     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.332088         0.000000000        -3574.968644         0.000000000    
 nebbfgs> Energy rose from     -3579.332088     to     -3579.037218     by     0.2948704077     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.332088         0.000000000        -3579.037218         0.000000000    
 nebbfgs> Energy rose from     -3579.332088     to     -3579.303983     by     0.2810484912E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.332088         0.000000000        -3579.303983         0.000000000    
 nebbfgs> steps:   1586    -170.4442520         38.07557775       47.77%  11.1             0.12413E-04        1000.0    
 nebbfgs> Energy rose from     -3579.329292     to     -3574.956139     by      4.373152685     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.329292         0.000000000        -3574.956139         0.000000000    
 nebbfgs> Energy rose from     -3579.329292     to     -3579.034008     by     0.2952835278     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.329292         0.000000000        -3579.034008         0.000000000    
 nebbfgs> Energy rose from     -3579.329292     to     -3579.301152     by     0.2813996337E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.329292         0.000000000        -3579.301152         0.000000000    
 nebbfgs> steps:   1587    -170.4441186         38.06827983       47.77%  11.1             0.12411E-04        1000.0    
 nebbfgs> Energy rose from     -3579.326492     to     -3574.943561     by      4.382930322     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.326492         0.000000000        -3574.943561         0.000000000    
 nebbfgs> Energy rose from     -3579.326492     to     -3579.030793     by     0.2956988988     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.326492         0.000000000        -3579.030793         0.000000000    
 nebbfgs> Energy rose from     -3579.326492     to     -3579.298316     by     0.2817525506E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.326492         0.000000000        -3579.298316         0.000000000    
 nebbfgs> steps:   1588    -170.4439851         38.06096539       47.76%  11.1             0.12410E-04        1000.0    
 nebbfgs> Energy rose from     -3579.323688     to     -3574.930914     by      4.392773828     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.323688         0.000000000        -3574.930914         0.000000000    
 nebbfgs> Energy rose from     -3579.323688     to     -3579.027572     by     0.2961163531     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.323688         0.000000000        -3579.027572         0.000000000    
 nebbfgs> Energy rose from     -3579.323688     to     -3579.295477     by     0.2821070928E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.323688         0.000000000        -3579.295477         0.000000000    
 nebbfgs> steps:   1589    -170.4438515         38.05363440       47.76%  11.1             0.12408E-04        1000.0    
 nebbfgs> Energy rose from     -3579.320881     to     -3574.918194     by      4.402687170     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.320881         0.000000000        -3574.918194         0.000000000    
 nebbfgs> Energy rose from     -3579.320881     to     -3579.024345     by     0.2965361967     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.320881         0.000000000        -3579.024345         0.000000000    
 nebbfgs> Energy rose from     -3579.320881     to     -3579.292635     by     0.2824635673E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.320881         0.000000000        -3579.292635         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1590    -170.4437176         38.04628749       47.76%  11.1             0.12407E-04        1000.0    
 nebbfgs> Energy rose from     -3579.318070     to     -3574.905392     by      4.412678736     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.318070         0.000000000        -3574.905392         0.000000000    
 nebbfgs> Energy rose from     -3579.318070     to     -3579.021112     by     0.2969587184     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.318070         0.000000000        -3579.021112         0.000000000    
 nebbfgs> Energy rose from     -3579.318070     to     -3579.289788     by     0.2828222061E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.318070         0.000000000        -3579.289788         0.000000000    
 nebbfgs> steps:   1591    -170.4435836         38.03892461       47.76%  11.1             0.12406E-04        1000.0    
 nebbfgs> Energy rose from     -3579.315256     to     -3574.892509     by      4.422747121     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.315256         0.000000000        -3574.892509         0.000000000    
 nebbfgs> Energy rose from     -3579.315256     to     -3579.017872     by     0.2973838906     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.315256         0.000000000        -3579.017872         0.000000000    
 nebbfgs> Energy rose from     -3579.315256     to     -3579.286938     by     0.2831829959E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.315256         0.000000000        -3579.286938         0.000000000    
 nebbfgs> steps:   1592    -170.4434495         38.03154644       47.75%  11.1             0.12404E-04        1000.0    
 nebbfgs> Energy rose from     -3579.312439     to     -3574.879545     by      4.432893332     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.312439         0.000000000        -3574.879545         0.000000000    
 nebbfgs> Energy rose from     -3579.312439     to     -3579.014627     by     0.2978116562     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.312439         0.000000000        -3579.014627         0.000000000    
 nebbfgs> Energy rose from     -3579.312439     to     -3579.284084     by     0.2835458587E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.312439         0.000000000        -3579.284084         0.000000000    
 nebbfgs> steps:   1593    -170.4433151         38.02415292       47.75%  11.1             0.12403E-04        1000.0    
 nebbfgs> Energy rose from     -3579.309618     to     -3574.866504     by      4.443113967     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.309618         0.000000000        -3574.866504         0.000000000    
 nebbfgs> Energy rose from     -3579.309618     to     -3579.011376     by     0.2982419469     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.309618         0.000000000        -3579.011376         0.000000000    
 nebbfgs> Energy rose from     -3579.309618     to     -3579.281227     by     0.2839107586E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.309618         0.000000000        -3579.281227         0.000000000    
 nebbfgs> steps:   1594    -170.4431806         38.01674475       47.75%  11.1             0.12401E-04        1000.0    
 nebbfgs> Energy rose from     -3579.306793     to     -3574.853380     by      4.453412516     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.306793         0.000000000        -3574.853380         0.000000000    
 nebbfgs> Energy rose from     -3579.306793     to     -3579.008118     by     0.2986748405     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.306793         0.000000000        -3579.008118         0.000000000    
 nebbfgs> Energy rose from     -3579.306793     to     -3579.278365     by     0.2842777434E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.306793         0.000000000        -3579.278365         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1595    -170.4430459         38.00932185       47.74%  11.1             0.12400E-04        1000.0    
 nebbfgs> Energy rose from     -3579.303965     to     -3574.840177     by      4.463787092     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.303965         0.000000000        -3574.840177         0.000000000    
 nebbfgs> Energy rose from     -3579.303965     to     -3579.004854     by     0.2991103430     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.303965         0.000000000        -3579.004854         0.000000000    
 nebbfgs> Energy rose from     -3579.303965     to     -3579.275500     by     0.2846468443E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.303965         0.000000000        -3579.275500         0.000000000    
 nebbfgs> steps:   1596    -170.4429111         38.00188497       47.74%  11.1             0.12398E-04        1000.0    
 nebbfgs> Energy rose from     -3579.301133     to     -3574.826891     by      4.474241458     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.301133         0.000000000        -3574.826891         0.000000000    
 nebbfgs> Energy rose from     -3579.301133     to     -3579.001584     by     0.2995485199     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.301133         0.000000000        -3579.001584         0.000000000    
 nebbfgs> Energy rose from     -3579.301133     to     -3579.272631     by     0.2850180921E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.301133         0.000000000        -3579.272631         0.000000000    
 nebbfgs> steps:   1597    -170.4427760         37.99443399       47.74%  11.1             0.12397E-04        1000.0    
 nebbfgs> Energy rose from     -3579.298297     to     -3574.813524     by      4.484772578     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.298297         0.000000000        -3574.813524         0.000000000    
 nebbfgs> Energy rose from     -3579.298297     to     -3578.998308     by     0.2999893297     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.298297         0.000000000        -3578.998308         0.000000000    
 nebbfgs> Energy rose from     -3579.298297     to     -3579.269758     by     0.2853914771E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.298297         0.000000000        -3579.269758         0.000000000    
 nebbfgs> steps:   1598    -170.4426408         37.98696972       47.74%  11.1             0.12396E-04        1000.0    
 nebbfgs> Energy rose from     -3579.295458     to     -3574.800073     by      4.495384281     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.295458         0.000000000        -3574.800073         0.000000000    
 nebbfgs> Energy rose from     -3579.295458     to     -3578.995025     by     0.3004328315     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.295458         0.000000000        -3578.995025         0.000000000    
 nebbfgs> Energy rose from     -3579.295458     to     -3579.266881     by     0.2857670216E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.295458         0.000000000        -3579.266881         0.000000000    
 nebbfgs> steps:   1599    -170.4425055         37.97949200       47.73%  11.1             0.12394E-04        1000.0    
 nebbfgs> Energy rose from     -3579.292615     to     -3574.786542     by      4.506073189     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.292615         0.000000000        -3574.786542         0.000000000    
 nebbfgs> Energy rose from     -3579.292615     to     -3578.991736     by     0.3008789879     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.292615         0.000000000        -3578.991736         0.000000000    
 nebbfgs> Energy rose from     -3579.292615     to     -3579.264000     by     0.2861447251E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.292615         0.000000000        -3579.264000         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1600    -170.4423699         37.97200169       47.73%  11.1             0.12393E-04        1000.0    
 rwg> NEB coordinates were saved to xyz file "neb.1600.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1600"
 nebbfgs> Energy rose from     -3579.289768     to     -3574.772924     by      4.516843912     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.289768         0.000000000        -3574.772924         0.000000000    
 nebbfgs> Energy rose from     -3579.289768     to     -3578.988440     by     0.3013278775     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.289768         0.000000000        -3578.988440         0.000000000    
 nebbfgs> Energy rose from     -3579.289768     to     -3579.261116     by     0.2865246228E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.289768         0.000000000        -3579.261116         0.000000000    
 nebbfgs> steps:   1601    -170.4422342         37.96449858       47.73%  11.1             0.12391E-04        1000.0    
 nebbfgs> Energy rose from     -3579.286918     to     -3574.759225     by      4.527692478     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.286918         0.000000000        -3574.759225         0.000000000    
 nebbfgs> Energy rose from     -3579.286918     to     -3578.985138     by     0.3017794540     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.286918         0.000000000        -3578.985138         0.000000000    
 nebbfgs> Energy rose from     -3579.286918     to     -3579.258227     by     0.2869067114E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.286918         0.000000000        -3579.258227         0.000000000    
 nebbfgs> steps:   1602    -170.4420983         37.95698362       47.73%  11.1             0.12390E-04        1000.0    
 nebbfgs> Energy rose from     -3579.284064     to     -3574.745439     by      4.538624179     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.284064         0.000000000        -3574.745439         0.000000000    
 nebbfgs> Energy rose from     -3579.284064     to     -3578.981830     by     0.3022338027     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.284064         0.000000000        -3578.981830         0.000000000    
 nebbfgs> Energy rose from     -3579.284064     to     -3579.255334     by     0.2872910255E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.284064         0.000000000        -3579.255334         0.000000000    
 nebbfgs> steps:   1603    -170.4419622         37.94945650       47.72%  11.1             0.12388E-04        1000.0    
 nebbfgs> Energy rose from     -3579.281206     to     -3574.731571     by      4.549634136     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.281206         0.000000000        -3574.731571         0.000000000    
 nebbfgs> Energy rose from     -3579.281206     to     -3578.978515     by     0.3026908625     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.281206         0.000000000        -3578.978515         0.000000000    
 nebbfgs> Energy rose from     -3579.281206     to     -3579.252438     by     0.2876775556E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.281206         0.000000000        -3579.252438         0.000000000    
 nebbfgs> steps:   1604    -170.4418259         37.94191831       47.72%  11.1             0.12387E-04        1000.0    
 nebbfgs> Energy rose from     -3579.278344     to     -3574.717615     by      4.560728650     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.278344         0.000000000        -3574.717615         0.000000000    
 nebbfgs> Energy rose from     -3579.278344     to     -3578.975193     by     0.3031507343     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.278344         0.000000000        -3578.975193         0.000000000    
 nebbfgs> Energy rose from     -3579.278344     to     -3579.249537     by     0.2880663424E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.278344         0.000000000        -3579.249537         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1605    -170.4416894         37.93436861       47.72%  11.1             0.12385E-04        1000.0    
 nebbfgs> Energy rose from     -3579.275478     to     -3574.703577     by      4.571901714     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.275478         0.000000000        -3574.703577         0.000000000    
 nebbfgs> Energy rose from     -3579.275478     to     -3578.971865     by     0.3036133415     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.275478         0.000000000        -3578.971865         0.000000000    
 nebbfgs> Energy rose from     -3579.275478     to     -3579.246633     by     0.2884573722E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.275478         0.000000000        -3579.246633         0.000000000    
 nebbfgs> steps:   1606    -170.4415528         37.92680863       47.71%  11.1             0.12384E-04        1000.0    
 nebbfgs> Energy rose from     -3579.272609     to     -3574.689448     by      4.583160998     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.272609         0.000000000        -3574.689448         0.000000000    
 nebbfgs> Energy rose from     -3579.272609     to     -3578.968530     by     0.3040788054     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.272609         0.000000000        -3578.968530         0.000000000    
 nebbfgs> Energy rose from     -3579.272609     to     -3579.243724     by     0.2888506926E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.272609         0.000000000        -3579.243724         0.000000000    
 nebbfgs> steps:   1607    -170.4414160         37.91923778       47.71%  11.1             0.12382E-04        1000.0    
 nebbfgs> Energy rose from     -3579.269736     to     -3574.675237     by      4.594498917     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.269736         0.000000000        -3574.675237         0.000000000    
 nebbfgs> Energy rose from     -3579.269736     to     -3578.965189     by     0.3045470260     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.269736         0.000000000        -3578.965189         0.000000000    
 nebbfgs> Energy rose from     -3579.269736     to     -3579.240811     by     0.2892462818E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.269736         0.000000000        -3579.240811         0.000000000    
 nebbfgs> steps:   1608    -170.4412790         37.91165751       47.71%  11.1             0.12381E-04        1000.0    
 nebbfgs> Energy rose from     -3579.266859     to     -3574.660934     by      4.605924999     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.266859         0.000000000        -3574.660934         0.000000000    
 nebbfgs> Energy rose from     -3579.266859     to     -3578.961840     by     0.3050181518     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.266859         0.000000000        -3578.961840         0.000000000    
 nebbfgs> Energy rose from     -3579.266859     to     -3579.237894     by     0.2896441968E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.266859         0.000000000        -3579.237894         0.000000000    
 nebbfgs> steps:   1609    -170.4411418         37.90406697       47.71%  11.1             0.12379E-04        1000.0    
 nebbfgs> Energy rose from     -3579.263978     to     -3574.646548     by      4.617429485     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.263978         0.000000000        -3574.646548         0.000000000    
 nebbfgs> Energy rose from     -3579.263978     to     -3578.958486     by     0.3054920508     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.263978         0.000000000        -3578.958486         0.000000000    
 nebbfgs> Energy rose from     -3579.263978     to     -3579.234973     by     0.2900444052E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.263978         0.000000000        -3579.234973         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1610    -170.4410044         37.89646790       47.70%  11.1             0.12378E-04        1000.0    
 nebbfgs> Energy rose from     -3579.261093     to     -3574.632068     by      4.629024501     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.261093         0.000000000        -3574.632068         0.000000000    
 nebbfgs> Energy rose from     -3579.261093     to     -3578.955124     by     0.3059689102     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.261093         0.000000000        -3578.955124         0.000000000    
 nebbfgs> Energy rose from     -3579.261093     to     -3579.232048     by     0.2904469770E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.261093         0.000000000        -3579.232048         0.000000000    
 nebbfgs> steps:   1611    -170.4408668         37.88885916       47.70%  11.1             0.12376E-04        1000.0    
 nebbfgs> Energy rose from     -3579.258204     to     -3574.617507     by      4.640697230     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.258204         0.000000000        -3574.617507         0.000000000    
 nebbfgs> Energy rose from     -3579.258204     to     -3578.951755     by     0.3064485530     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.258204         0.000000000        -3578.951755         0.000000000    
 nebbfgs> Energy rose from     -3579.258204     to     -3579.229119     by     0.2908518648E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.258204         0.000000000        -3579.229119         0.000000000    
 nebbfgs> steps:   1612    -170.4407291         37.88124286       47.70%  11.1             0.12375E-04        1000.0    
 nebbfgs> Energy rose from     -3579.255311     to     -3574.602847     by      4.652463472     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.255311         0.000000000        -3574.602847         0.000000000    
 nebbfgs> Energy rose from     -3579.255311     to     -3578.948380     by     0.3069312206     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.255311         0.000000000        -3578.948380         0.000000000    
 nebbfgs> Energy rose from     -3579.255311     to     -3579.226185     by     0.2912591574E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.255311         0.000000000        -3579.226185         0.000000000    
 nebbfgs> steps:   1613    -170.4405911         37.87361740       47.70%  11.1             0.12374E-04        1000.0    
 nebbfgs> Energy rose from     -3579.252414     to     -3574.588108     by      4.664306035     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.252414         0.000000000        -3574.588108         0.000000000    
 nebbfgs> Energy rose from     -3579.252414     to     -3578.944997     by     0.3074166715     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.252414         0.000000000        -3578.944997         0.000000000    
 nebbfgs> Energy rose from     -3579.252414     to     -3579.223247     by     0.2916687853E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.252414         0.000000000        -3579.223247         0.000000000    
 nebbfgs> steps:   1614    -170.4404530         37.86598547       47.69%  11.1             0.12372E-04        1000.0    
 nebbfgs> Energy rose from     -3579.249513     to     -3574.573267     by      4.676246013     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.249513         0.000000000        -3574.573267         0.000000000    
 nebbfgs> Energy rose from     -3579.249513     to     -3578.941608     by     0.3079052256     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.249513         0.000000000        -3578.941608         0.000000000    
 nebbfgs> Energy rose from     -3579.249513     to     -3579.220305     by     0.2920808644E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.249513         0.000000000        -3579.220305         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1615    -170.4403147         37.85834480       47.69%  11.1             0.12370E-04        1000.0    
 nebbfgs> Energy rose from     -3579.246608     to     -3574.558348     by      4.688259840     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.246608         0.000000000        -3574.558348         0.000000000    
 nebbfgs> Energy rose from     -3579.246608     to     -3578.938212     by     0.3083965471     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.246608         0.000000000        -3578.938212         0.000000000    
 nebbfgs> Energy rose from     -3579.246608     to     -3579.217359     by     0.2924952929E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.246608         0.000000000        -3579.217359         0.000000000    
 nebbfgs> steps:   1616    -170.4401762         37.85069888       47.69%  11.1             0.12369E-04        1000.0    
 nebbfgs> Energy rose from     -3579.243699     to     -3574.543323     by      4.700376390     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.243699         0.000000000        -3574.543323         0.000000000    
 nebbfgs> Energy rose from     -3579.243699     to     -3578.934808     by     0.3088910715     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.243699         0.000000000        -3578.934808         0.000000000    
 nebbfgs> Energy rose from     -3579.243699     to     -3579.214408     by     0.2929122269E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.243699         0.000000000        -3579.214408         0.000000000    
 nebbfgs> steps:   1617    -170.4400374         37.84304449       47.68%  11.1             0.12367E-04        1000.0    
 nebbfgs> Energy rose from     -3579.240786     to     -3574.528224     by      4.712562625     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.240786         0.000000000        -3574.528224         0.000000000    
 nebbfgs> Energy rose from     -3579.240786     to     -3578.931398     by     0.3093883222     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.240786         0.000000000        -3578.931398         0.000000000    
 nebbfgs> Energy rose from     -3579.240786     to     -3579.211453     by     0.2933315157E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.240786         0.000000000        -3579.211453         0.000000000    
 nebbfgs> steps:   1618    -170.4398985         37.83538631       47.68%  11.1             0.12366E-04        1000.0    
 nebbfgs> Energy rose from     -3579.237869     to     -3574.513010     by      4.724859080     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.237869         0.000000000        -3574.513010         0.000000000    
 nebbfgs> Energy rose from     -3579.237869     to     -3578.927980     by     0.3098889086     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.237869         0.000000000        -3578.927980         0.000000000    
 nebbfgs> Energy rose from     -3579.237869     to     -3579.208494     by     0.2937533766E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.237869         0.000000000        -3579.208494         0.000000000    
 nebbfgs> steps:   1619    -170.4397594         37.82771966       47.68%  11.1             0.12364E-04        1000.0    
 nebbfgs> Energy rose from     -3579.234948     to     -3574.497729     by      4.737218347     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.234948         0.000000000        -3574.497729         0.000000000    
 nebbfgs> Energy rose from     -3579.234948     to     -3578.924556     by     0.3103921399     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.234948         0.000000000        -3578.924556         0.000000000    
 nebbfgs> Energy rose from     -3579.234948     to     -3579.205530     by     0.2941775836E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.234948         0.000000000        -3579.205530         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1620    -170.4396201         37.82005101       47.68%  11.1             0.12363E-04        1000.0    
 nebbfgs> Energy rose from     -3579.232022     to     -3574.482323     by      4.749698824     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.232022         0.000000000        -3574.482323         0.000000000    
 nebbfgs> Energy rose from     -3579.232022     to     -3578.921123     by     0.3108988924     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.232022         0.000000000        -3578.921123         0.000000000    
 nebbfgs> Energy rose from     -3579.232022     to     -3579.202562     by     0.2946044482E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.232022         0.000000000        -3579.202562         0.000000000    
 nebbfgs> steps:   1621    -170.4394806         37.81237351       47.67%  11.1             0.12361E-04        1000.0    
 nebbfgs> Energy rose from     -3579.229093     to     -3574.466862     by      4.762230819     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.229093         0.000000000        -3574.466862         0.000000000    
 nebbfgs> Energy rose from     -3579.229093     to     -3578.917684     by     0.3114081422     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.229093         0.000000000        -3578.917684         0.000000000    
 nebbfgs> Energy rose from     -3579.229093     to     -3579.199589     by     0.2950336269E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.229093         0.000000000        -3579.199589         0.000000000    
 nebbfgs> steps:   1622    -170.4393409         37.80469635       47.67%  11.1             0.12360E-04        1000.0    
 nebbfgs> Energy rose from     -3579.226159     to     -3574.451258     by      4.774900701     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.226159         0.000000000        -3574.451258         0.000000000    
 nebbfgs> Energy rose from     -3579.226159     to     -3578.914237     by     0.3119211844     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.226159         0.000000000        -3578.914237         0.000000000    
 nebbfgs> Energy rose from     -3579.226159     to     -3579.196612     by     0.2954655802E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.226159         0.000000000        -3579.196612         0.000000000    
 nebbfgs> steps:   1623    -170.4392010         37.79700925       47.67%  11.1             0.12358E-04        1000.0    
 nebbfgs> Energy rose from     -3579.223220     to     -3574.435617     by      4.787603422     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.223220         0.000000000        -3574.435617         0.000000000    
 nebbfgs> Energy rose from     -3579.223220     to     -3578.910784     by     0.3124364655     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.223220         0.000000000        -3578.910784         0.000000000    
 nebbfgs> Energy rose from     -3579.223220     to     -3579.193631     by     0.2958997755E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.223220         0.000000000        -3579.193631         0.000000000    
 nebbfgs> steps:   1624    -170.4390609         37.78932574       47.67%  11.1             0.12357E-04        1000.0    
 nebbfgs> Energy rose from     -3579.220278     to     -3574.419808     by      4.800470184     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.220278         0.000000000        -3574.419808         0.000000000    
 nebbfgs> Energy rose from     -3579.220278     to     -3578.907322     by     0.3129559529     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.220278         0.000000000        -3578.907322         0.000000000    
 nebbfgs> Energy rose from     -3579.220278     to     -3579.190644     by     0.2963369145E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.220278         0.000000000        -3579.190644         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1625    -170.4389205         37.78163005       47.66%  11.1             0.12355E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1625"
 nebbfgs> Energy rose from     -3579.217331     to     -3574.403993     by      4.813338459     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.217331         0.000000000        -3574.403993         0.000000000    
 nebbfgs> Energy rose from     -3579.217331     to     -3578.903854     by     0.3134772299     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.217331         0.000000000        -3578.903854         0.000000000    
 nebbfgs> Energy rose from     -3579.217331     to     -3579.187654     by     0.2967761534E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.217331         0.000000000        -3579.187654         0.000000000    
 nebbfgs> steps:   1626    -170.4387800         37.77394268       47.66%  11.1             0.12354E-04        1000.0    
 nebbfgs> Energy rose from     -3579.214380     to     -3574.387967     by      4.826413059     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.214380         0.000000000        -3574.387967         0.000000000    
 nebbfgs> Energy rose from     -3579.214380     to     -3578.900377     by     0.3140033705     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.214380         0.000000000        -3578.900377         0.000000000    
 nebbfgs> Energy rose from     -3579.214380     to     -3579.184659     by     0.2972185948E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.214380         0.000000000        -3579.184659         0.000000000    
 nebbfgs> steps:   1627    -170.4386393         37.76623894       47.66%  11.1             0.12352E-04        1000.0    
 nebbfgs> Energy rose from     -3579.211425     to     -3574.371990     by      4.839435553     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.211425         0.000000000        -3574.371990         0.000000000    
 nebbfgs> Energy rose from     -3579.211425     to     -3578.896895     by     0.3145305130     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.211425         0.000000000        -3578.896895         0.000000000    
 nebbfgs> Energy rose from     -3579.211425     to     -3579.181659     by     0.2976628682E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.211425         0.000000000        -3579.181659         0.000000000    
 nebbfgs> steps:   1628    -170.4384984         37.75855076       47.65%  11.1             0.12350E-04        1000.0    
 nebbfgs> Energy rose from     -3579.208465     to     -3574.355731     by      4.852734724     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.208465         0.000000000        -3574.355731         0.000000000    
 nebbfgs> Energy rose from     -3579.208465     to     -3578.893402     by     0.3150636005     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.208465         0.000000000        -3578.893402         0.000000000    
 nebbfgs> Energy rose from     -3579.208465     to     -3579.178654     by     0.2981107596E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.208465         0.000000000        -3579.178654         0.000000000    
 nebbfgs> steps:   1629    -170.4383572         37.75083863       47.65%  11.1             0.12349E-04        1000.0    
 nebbfgs> Energy rose from     -3579.205501     to     -3574.339614     by      4.865887518     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.205501         0.000000000        -3574.339614         0.000000000    
 nebbfgs> Energy rose from     -3579.205501     to     -3578.889905     by     0.3155962803     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.205501         0.000000000        -3578.889905         0.000000000    
 nebbfgs> Energy rose from     -3579.205501     to     -3579.175645     by     0.2985599788E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.205501         0.000000000        -3579.175645         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1630    -170.4382159         37.74315348       47.65%  11.1             0.12347E-04        1000.0    
 nebbfgs> Energy rose from     -3579.202533     to     -3574.323095     by      4.879437438     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.202533         0.000000000        -3574.323095         0.000000000    
 nebbfgs> Energy rose from     -3579.202533     to     -3578.886396     by     0.3161367469     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.202533         0.000000000        -3578.886396         0.000000000    
 nebbfgs> Energy rose from     -3579.202533     to     -3579.172632     by     0.2990135167E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.202533         0.000000000        -3579.172632         0.000000000    
 nebbfgs> steps:   1631    -170.4380743         37.73543106       47.65%  11.1             0.12346E-04        1000.0    
 nebbfgs> Energy rose from     -3579.199560     to     -3574.306890     by      4.892669780     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.199560         0.000000000        -3574.306890         0.000000000    
 nebbfgs> Energy rose from     -3579.199560     to     -3578.882886     by     0.3166742039     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.199560         0.000000000        -3578.882886         0.000000000    
 nebbfgs> Energy rose from     -3579.199560     to     -3579.169613     by     0.2994674114E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.199560         0.000000000        -3579.169613         0.000000000    
 nebbfgs> steps:   1632    -170.4379325         37.72775367       47.64%  11.1             0.12344E-04        1000.0    
 nebbfgs> Energy rose from     -3579.196583     to     -3574.290070     by      4.906512668     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.196583         0.000000000        -3574.290070         0.000000000    
 nebbfgs> Energy rose from     -3579.196583     to     -3578.879360     by     0.3172227196     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.196583         0.000000000        -3578.879360         0.000000000    
 nebbfgs> Energy rose from     -3579.196583     to     -3579.166590     by     0.2999268793E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.196583         0.000000000        -3579.166590         0.000000000    
 nebbfgs> steps:   1633    -170.4377905         37.72001677       47.64%  11.1             0.12343E-04        1000.0    
 nebbfgs> Energy rose from     -3579.193601     to     -3574.273881     by      4.919719192     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.193601         0.000000000        -3574.273881         0.000000000    
 nebbfgs> Energy rose from     -3579.193601     to     -3578.875837     by     0.3177632928     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.193601         0.000000000        -3578.875837         0.000000000    
 nebbfgs> Energy rose from     -3579.193601     to     -3579.163562     by     0.3003847811E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.193601         0.000000000        -3579.163562         0.000000000    
 nebbfgs> steps:   1634    -170.4376483         37.71235132       47.64%  11.1             0.12341E-04        1000.0    
 nebbfgs> Energy rose from     -3579.190614     to     -3574.256682     by      4.933932099     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.190614         0.000000000        -3574.256682         0.000000000    
 nebbfgs> Energy rose from     -3579.190614     to     -3578.872293     by     0.3183210894     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.190614         0.000000000        -3578.872293         0.000000000    
 nebbfgs> Energy rose from     -3579.190614     to     -3579.160529     by     0.3008507047E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.190614         0.000000000        -3579.160529         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1635    -170.4375059         37.70459470       47.64%  11.1             0.12339E-04        1000.0    
 nebbfgs> Energy rose from     -3579.187623     to     -3574.240684     by      4.946939359     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.187623         0.000000000        -3574.240684         0.000000000    
 nebbfgs> Energy rose from     -3579.187623     to     -3578.868761     by     0.3188619543     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.187623         0.000000000        -3578.868761         0.000000000    
 nebbfgs> Energy rose from     -3579.187623     to     -3579.157492     by     0.3013113936E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.187623         0.000000000        -3579.157492         0.000000000    
 nebbfgs> steps:   1636    -170.4373632         37.69693967       47.63%  11.1             0.12338E-04        1000.0    
 nebbfgs> Energy rose from     -3579.184628     to     -3574.222952     by      4.961675421     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.184628         0.000000000        -3574.222952         0.000000000    
 nebbfgs> Energy rose from     -3579.184628     to     -3578.865196     by     0.3194316136     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.184628         0.000000000        -3578.865196         0.000000000    
 nebbfgs> Energy rose from     -3579.184628     to     -3579.154449     by     0.3017849697E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.184628         0.000000000        -3579.154449         0.000000000    
 nebbfgs> steps:   1637    -170.4372204         37.68916451       47.63%  11.1             0.12336E-04        1000.0    
 nebbfgs> Energy rose from     -3579.181628     to     -3574.207247     by      4.974380525     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.181628         0.000000000        -3574.207247         0.000000000    
 nebbfgs> Energy rose from     -3579.181628     to     -3578.861657     by     0.3199710357     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.181628         0.000000000        -3578.861657         0.000000000    
 nebbfgs> Energy rose from     -3579.181628     to     -3579.151403     by     0.3022476365E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.181628         0.000000000        -3579.151403         0.000000000    
 nebbfgs> steps:   1638    -170.4370773         37.68151023       47.63%  11.1             0.12335E-04        1000.0    
 nebbfgs> Energy rose from     -3579.178623     to     -3574.188834     by      4.989788953     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.178623         0.000000000        -3574.188834         0.000000000    
 nebbfgs> Energy rose from     -3579.178623     to     -3578.858068     by     0.3205552458     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.178623         0.000000000        -3578.858068         0.000000000    
 nebbfgs> Energy rose from     -3579.178623     to     -3579.148350     by     0.3027302387E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.178623         0.000000000        -3579.148350         0.000000000    
 nebbfgs> steps:   1639    -170.4369340         37.67372817       47.63%  11.1             0.12333E-04        1000.0    
 nebbfgs> Energy rose from     -3579.175614     to     -3574.173303     by      5.002310477     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.175614         0.000000000        -3574.173303         0.000000000    
 nebbfgs> Energy rose from     -3579.175614     to     -3578.854519     by     0.3210951220     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.175614         0.000000000        -3578.854519         0.000000000    
 nebbfgs> Energy rose from     -3579.175614     to     -3579.145294     by     0.3031956633E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.175614         0.000000000        -3579.145294         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1640    -170.4367905         37.66607027       47.62%  11.1             0.12332E-04        1000.0    
 nebbfgs> Energy rose from     -3579.172600     to     -3574.154262     by      5.018338092     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.172600         0.000000000        -3574.154262         0.000000000    
 nebbfgs> Energy rose from     -3579.172600     to     -3578.850907     by     0.3216931711     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.172600         0.000000000        -3578.850907         0.000000000    
 nebbfgs> Energy rose from     -3579.172600     to     -3579.142231     by     0.3036871205E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.172600         0.000000000        -3579.142231         0.000000000    
 nebbfgs> steps:   1641    -170.4366467         37.65829065       47.62%  11.1             0.12330E-04        1000.0    
 nebbfgs> Energy rose from     -3579.169581     to     -3574.138818     by      5.030763108     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.169581         0.000000000        -3574.138818         0.000000000    
 nebbfgs> Energy rose from     -3579.169581     to     -3578.847346     by     0.3222349165     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.169581         0.000000000        -3578.847346         0.000000000    
 nebbfgs> Energy rose from     -3579.169581     to     -3579.139165     by     0.3041559101E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.169581         0.000000000        -3579.139165         0.000000000    
 nebbfgs> steps:   1642    -170.4365027         37.65063385       47.62%  11.1             0.12328E-04        1000.0    
 nebbfgs> Energy rose from     -3579.166558     to     -3574.119229     by      5.047328914     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.166558         0.000000000        -3574.119229         0.000000000    
 nebbfgs> Energy rose from     -3579.166558     to     -3578.843712     by     0.3228455156     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.166558         0.000000000        -3578.843712         0.000000000    
 nebbfgs> Energy rose from     -3579.166558     to     -3579.136092     by     0.3046557065E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.166558         0.000000000        -3579.136092         0.000000000    
 nebbfgs> steps:   1643    -170.4363585         37.64286143       47.61%  11.1             0.12326E-04        1000.0    
 nebbfgs> Energy rose from     -3579.163529     to     -3574.103822     by      5.059707174     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.163529         0.000000000        -3574.103822         0.000000000    
 nebbfgs> Energy rose from     -3579.163529     to     -3578.840139     by     0.3233899858     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.163529         0.000000000        -3578.840139         0.000000000    
 nebbfgs> Energy rose from     -3579.163529     to     -3579.133017     by     0.3051282648E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.163529         0.000000000        -3579.133017         0.000000000    
 nebbfgs> steps:   1644    -170.4362141         37.63521057       47.61%  11.1             0.12325E-04        1000.0    
 nebbfgs> Energy rose from     -3579.160496     to     -3574.083716     by      5.076780692     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.160496         0.000000000        -3574.083716         0.000000000    
 nebbfgs> Energy rose from     -3579.160496     to     -3578.836484     by     0.3240127036     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.160496         0.000000000        -3578.836484         0.000000000    
 nebbfgs> Energy rose from     -3579.160496     to     -3579.129933     by     0.3056362801E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.160496         0.000000000        -3579.129933         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1645    -170.4360695         37.62744968       47.61%  11.1             0.12323E-04        1000.0    
 nebbfgs> Energy rose from     -3579.157459     to     -3574.068257     by      5.089201678     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.157459         0.000000000        -3574.068257         0.000000000    
 nebbfgs> Energy rose from     -3579.157459     to     -3578.832897     by     0.3245614503     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.157459         0.000000000        -3578.832897         0.000000000    
 nebbfgs> Energy rose from     -3579.157459     to     -3579.126847     by     0.3061133530E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.157459         0.000000000        -3579.126847         0.000000000    
 nebbfgs> steps:   1646    -170.4359246         37.61980850       47.61%  11.1             0.12322E-04        1000.0    
 nebbfgs> Energy rose from     -3579.154416     to     -3574.047686     by      5.106730164     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.154416         0.000000000        -3574.047686         0.000000000    
 nebbfgs> Energy rose from     -3579.154416     to     -3578.829220     by     0.3251954958     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.154416         0.000000000        -3578.829220         0.000000000    
 nebbfgs> Energy rose from     -3579.154416     to     -3579.123753     by     0.3066293107E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.154416         0.000000000        -3579.123753         0.000000000    
 nebbfgs> steps:   1647    -170.4357794         37.61206288       47.60%  11.1             0.12320E-04        1000.0    
 nebbfgs> Energy rose from     -3579.151368     to     -3574.032125     by      5.119243177     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.151368         0.000000000        -3574.032125         0.000000000    
 nebbfgs> Energy rose from     -3579.151368     to     -3578.825619     by     0.3257493997     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.151368         0.000000000        -3578.825619         0.000000000    
 nebbfgs> Energy rose from     -3579.151368     to     -3579.120657     by     0.3071113432E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.151368         0.000000000        -3579.120657         0.000000000    
 nebbfgs> steps:   1648    -170.4356341         37.60443470       47.60%  11.1             0.12318E-04        1000.0    
 nebbfgs> Energy rose from     -3579.148316     to     -3574.011153     by      5.137163373     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.148316         0.000000000        -3574.011153         0.000000000    
 nebbfgs> Energy rose from     -3579.148316     to     -3578.821922     by     0.3263937850     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.148316         0.000000000        -3578.821922         0.000000000    
 nebbfgs> Energy rose from     -3579.148316     to     -3579.117552     by     0.3076348594E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.148316         0.000000000        -3579.117552         0.000000000    
 nebbfgs> steps:   1649    -170.4354885         37.59670747       47.60%  11.1             0.12316E-04        1000.0    
 nebbfgs> Energy rose from     -3579.145258     to     -3573.995458     by      5.149800578     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.145258         0.000000000        -3573.995458         0.000000000    
 nebbfgs> Energy rose from     -3579.145258     to     -3578.818305     by     0.3269534359     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.145258         0.000000000        -3578.818305         0.000000000    
 nebbfgs> Energy rose from     -3579.145258     to     -3579.114446     by     0.3081221632E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.145258         0.000000000        -3579.114446         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1650    -170.4353427         37.58909515       47.60%  11.1             0.12315E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1650"
 nebbfgs> Energy rose from     -3579.142196     to     -3573.974122     by      5.168074607     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.142196         0.000000000        -3573.974122         0.000000000    
 nebbfgs> Energy rose from     -3579.142196     to     -3578.814589     by     0.3276075951     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.142196         0.000000000        -3578.814589         0.000000000    
 nebbfgs> Energy rose from     -3579.142196     to     -3579.111331     by     0.3086530428E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.142196         0.000000000        -3579.111331         0.000000000    
 nebbfgs> steps:   1651    -170.4351966         37.58138909       47.59%  11.1             0.12313E-04        1000.0    
 nebbfgs> Energy rose from     -3579.139129     to     -3573.958264     by      5.180864975     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.139129         0.000000000        -3573.958264         0.000000000    
 nebbfgs> Energy rose from     -3579.139129     to     -3578.810955     by     0.3281735344     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.139129         0.000000000        -3578.810955         0.000000000    
 nebbfgs> Energy rose from     -3579.139129     to     -3579.108214     by     0.3091459124E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.139129         0.000000000        -3579.108214         0.000000000    
 nebbfgs> steps:   1652    -170.4350503         37.57379520       47.59%  11.1             0.12312E-04        1000.0    
 nebbfgs> Energy rose from     -3579.136056     to     -3573.936590     by      5.199466173     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.136056         0.000000000        -3573.936590         0.000000000    
 nebbfgs> Energy rose from     -3579.136056     to     -3578.807219     by     0.3288370886     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.136056         0.000000000        -3578.807219         0.000000000    
 nebbfgs> Energy rose from     -3579.136056     to     -3579.105088     by     0.3096840433E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.136056         0.000000000        -3579.105088         0.000000000    
 nebbfgs> steps:   1653    -170.4349038         37.56611287       47.59%  11.1             0.12309E-04        1000.0    
 nebbfgs> Energy rose from     -3579.132979     to     -3573.920546     by      5.212433209     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.132979         0.000000000        -3573.920546         0.000000000    
 nebbfgs> Energy rose from     -3579.132979     to     -3578.803569     by     0.3294097651     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.132979         0.000000000        -3578.803569         0.000000000    
 nebbfgs> Energy rose from     -3579.132979     to     -3579.101961     by     0.3101827316E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.132979         0.000000000        -3579.101961         0.000000000    
 nebbfgs> steps:   1654    -170.4347570         37.55853976       47.59%  11.1             0.12308E-04        1000.0    
 nebbfgs> Energy rose from     -3579.129896     to     -3573.898557     by      5.231339253     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.129896         0.000000000        -3573.898557         0.000000000    
 nebbfgs> Energy rose from     -3579.129896     to     -3578.799814     by     0.3300824056     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.129896         0.000000000        -3578.799814         0.000000000    
 nebbfgs> Energy rose from     -3579.129896     to     -3579.098824     by     0.3107280313E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.129896         0.000000000        -3579.098824         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1655    -170.4346099         37.55088361       47.58%  11.1             0.12306E-04        1000.0    
 nebbfgs> Energy rose from     -3579.126809     to     -3573.882303     by      5.244505883     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.126809         0.000000000        -3573.882303         0.000000000    
 nebbfgs> Energy rose from     -3579.126809     to     -3578.796146     by     0.3306622594     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.126809         0.000000000        -3578.796146         0.000000000    
 nebbfgs> Energy rose from     -3579.126809     to     -3579.095685     by     0.3112327890E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.126809         0.000000000        -3579.095685         0.000000000    
 nebbfgs> steps:   1656    -170.4344627         37.54333352       47.58%  11.1             0.12305E-04        1000.0    
 nebbfgs> Energy rose from     -3579.123716     to     -3573.860017     by      5.263699099     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.123716         0.000000000        -3573.860017         0.000000000    
 nebbfgs> Energy rose from     -3579.123716     to     -3578.792372     by     0.3313437557     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.123716         0.000000000        -3578.792372         0.000000000    
 nebbfgs> Energy rose from     -3579.123716     to     -3579.092537     by     0.3117852103E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.123716         0.000000000        -3579.092537         0.000000000    
 nebbfgs> steps:   1657    -170.4343151         37.53570588       47.58%  11.1             0.12302E-04        1000.0    
 nebbfgs> Energy rose from     -3579.120618     to     -3573.843531     by      5.277087026     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.120618         0.000000000        -3573.843531         0.000000000    
 nebbfgs> Energy rose from     -3579.120618     to     -3578.788686     by     0.3319312082     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.120618         0.000000000        -3578.788686         0.000000000    
 nebbfgs> Energy rose from     -3579.120618     to     -3579.089388     by     0.3122962823E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.120618         0.000000000        -3579.089388         0.000000000    
 nebbfgs> steps:   1658    -170.4341674         37.52818098       47.58%  11.1             0.12301E-04        1000.0    
 nebbfgs> Energy rose from     -3579.117514     to     -3573.820963     by      5.296551576     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.117514         0.000000000        -3573.820963         0.000000000    
 nebbfgs> Energy rose from     -3579.117514     to     -3578.784893     by     0.3326213601     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.117514         0.000000000        -3578.784893         0.000000000    
 nebbfgs> Energy rose from     -3579.117514     to     -3579.086229     by     0.3128557908E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.117514         0.000000000        -3579.086229         0.000000000    
 nebbfgs> steps:   1659    -170.4340193         37.52058411       47.57%  11.1             0.12299E-04        1000.0    
 nebbfgs> Energy rose from     -3579.114406     to     -3573.804222     by      5.310183691     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.114406         0.000000000        -3573.804222         0.000000000    
 nebbfgs> Energy rose from     -3579.114406     to     -3578.781189     by     0.3332168546     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.114406         0.000000000        -3578.781189         0.000000000    
 nebbfgs> Energy rose from     -3579.114406     to     -3579.083068     by     0.3133734349E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.114406         0.000000000        -3579.083068         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1660    -170.4338710         37.51308652       47.57%  11.1             0.12298E-04        1000.0    
 nebbfgs> Energy rose from     -3579.111292     to     -3573.781387     by      5.329904733     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.111292         0.000000000        -3573.781387         0.000000000    
 nebbfgs> Energy rose from     -3579.111292     to     -3578.777376     by     0.3339154795     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.111292         0.000000000        -3578.777376         0.000000000    
 nebbfgs> Energy rose from     -3579.111292     to     -3579.079898     by     0.3139400041E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.111292         0.000000000        -3579.079898         0.000000000    
 nebbfgs> steps:   1661    -170.4337225         37.50552263       47.57%  11.1             0.12295E-04        1000.0    
 nebbfgs> Energy rose from     -3579.108173     to     -3573.764367     by      5.343805291     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.108173         0.000000000        -3573.764367         0.000000000    
 nebbfgs> Energy rose from     -3579.108173     to     -3578.773653     by     0.3345194847     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.108173         0.000000000        -3578.773653         0.000000000    
 nebbfgs> Energy rose from     -3579.108173     to     -3579.076726     by     0.3144644935E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.108173         0.000000000        -3579.076726         0.000000000    
 nebbfgs> steps:   1662    -170.4335737         37.49805446       47.57%  11.1             0.12294E-04        1000.0    
 nebbfgs> Energy rose from     -3579.105048     to     -3573.741280     by      5.363767743     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.105048         0.000000000        -3573.741280         0.000000000    
 nebbfgs> Energy rose from     -3579.105048     to     -3578.769822     by     0.3352263963     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.105048         0.000000000        -3578.769822         0.000000000    
 nebbfgs> Energy rose from     -3579.105048     to     -3579.073544     by     0.3150380949E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.105048         0.000000000        -3579.073544         0.000000000    
 nebbfgs> steps:   1663    -170.4334247         37.49052571       47.56%  11.1             0.12292E-04        1000.0    
 nebbfgs> Energy rose from     -3579.101918     to     -3573.723956     by      5.377962412     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.101918         0.000000000        -3573.723956         0.000000000    
 nebbfgs> Energy rose from     -3579.101918     to     -3578.766079     by     0.3358394080     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.101918         0.000000000        -3578.766079         0.000000000    
 nebbfgs> Energy rose from     -3579.101918     to     -3579.070361     by     0.3155697192E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.101918         0.000000000        -3579.070361         0.000000000    
 nebbfgs> steps:   1664    -170.4332754         37.48308905       47.56%  11.1             0.12290E-04        1000.0    
 nebbfgs> Energy rose from     -3579.098783     to     -3573.700632     by      5.398150781     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.098783         0.000000000        -3573.700632         0.000000000    
 nebbfgs> Energy rose from     -3579.098783     to     -3578.762228     by     0.3365544138     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.098783         0.000000000        -3578.762228         0.000000000    
 nebbfgs> Energy rose from     -3579.098783     to     -3579.067168     by     0.3161503208E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.098783         0.000000000        -3579.067168         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1665    -170.4331258         37.47559755       47.56%  11.1             0.12288E-04        1000.0    
 nebbfgs> Energy rose from     -3579.095642     to     -3573.682975     by      5.412667312     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.095642         0.000000000        -3573.682975         0.000000000    
 nebbfgs> Energy rose from     -3579.095642     to     -3578.758465     by     0.3371769660     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.095642         0.000000000        -3578.758465         0.000000000    
 nebbfgs> Energy rose from     -3579.095642     to     -3579.063973     by     0.3166893921E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.095642         0.000000000        -3579.063973         0.000000000    
 nebbfgs> steps:   1666    -170.4329760         37.46819450       47.55%  11.1             0.12287E-04        1000.0    
 nebbfgs> Energy rose from     -3579.092496     to     -3573.659430     by      5.433065543     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.092496         0.000000000        -3573.659430         0.000000000    
 nebbfgs> Energy rose from     -3579.092496     to     -3578.754596     by     0.3378998649     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.092496         0.000000000        -3578.754596         0.000000000    
 nebbfgs> Energy rose from     -3579.092496     to     -3579.060768     by     0.3172769578E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.092496         0.000000000        -3579.060768         0.000000000    
 nebbfgs> steps:   1667    -170.4328259         37.46074233       47.55%  11.1             0.12284E-04        1000.0    
 nebbfgs> Energy rose from     -3579.089344     to     -3573.641410     by      5.447933689     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.089344         0.000000000        -3573.641410         0.000000000    
 nebbfgs> Energy rose from     -3579.089344     to     -3578.750811     by     0.3385325296     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.089344         0.000000000        -3578.750811         0.000000000    
 nebbfgs> Energy rose from     -3579.089344     to     -3579.057561     by     0.3178238106E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.089344         0.000000000        -3579.057561         0.000000000    
 nebbfgs> steps:   1668    -170.4326755         37.45337499       47.55%  11.1             0.12283E-04        1000.0    
 nebbfgs> Energy rose from     -3579.086186     to     -3573.617661     by      5.468525005     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.086186         0.000000000        -3573.617661         0.000000000    
 nebbfgs> Energy rose from     -3579.086186     to     -3578.746923     by     0.3392631092     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.086186         0.000000000        -3578.746923         0.000000000    
 nebbfgs> Energy rose from     -3579.086186     to     -3579.054344     by     0.3184182986E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.086186         0.000000000        -3579.054344         0.000000000    
 nebbfgs> steps:   1669    -170.4325249         37.44596421       47.55%  11.1             0.12281E-04        1000.0    
 nebbfgs> Energy rose from     -3579.083023     to     -3573.599246     by      5.483776647     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.083023         0.000000000        -3573.599246         0.000000000    
 nebbfgs> Energy rose from     -3579.083023     to     -3578.743117     by     0.3399064986     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.083023         0.000000000        -3578.743117         0.000000000    
 nebbfgs> Energy rose from     -3579.083023     to     -3579.051126     by     0.3189732921E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.083023         0.000000000        -3579.051126         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1670    -170.4323740         37.43863470       47.54%  11.1             0.12279E-04        1000.0    
 nebbfgs> Energy rose from     -3579.079854     to     -3573.575311     by      5.504543748     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.079854         0.000000000        -3573.575311         0.000000000    
 nebbfgs> Energy rose from     -3579.079854     to     -3578.739210     by     0.3406445388     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.079854         0.000000000        -3578.739210         0.000000000    
 nebbfgs> Energy rose from     -3579.079854     to     -3579.047897     by     0.3195746569E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.079854         0.000000000        -3579.047897         0.000000000    
 nebbfgs> steps:   1671    -170.4322228         37.43126734       47.54%  11.1             0.12277E-04        1000.0    
 nebbfgs> Energy rose from     -3579.076680     to     -3573.556467     by      5.520212900     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.076680         0.000000000        -3573.556467         0.000000000    
 nebbfgs> Energy rose from     -3579.076680     to     -3578.735381     by     0.3412993062     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.076680         0.000000000        -3578.735381         0.000000000    
 nebbfgs> Energy rose from     -3579.076680     to     -3579.044666     by     0.3201381756E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.076680         0.000000000        -3579.044666         0.000000000    
 nebbfgs> steps:   1672    -170.4320714         37.42397780       47.54%  11.1             0.12275E-04        1000.0    
 nebbfgs> Energy rose from     -3579.073500     to     -3573.532362     by      5.541138127     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.073500         0.000000000        -3573.532362         0.000000000    
 nebbfgs> Energy rose from     -3579.073500     to     -3578.731455     by     0.3420445822     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.073500         0.000000000        -3578.731455         0.000000000    
 nebbfgs> Energy rose from     -3579.073500     to     -3579.041425     by     0.3207463691E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.073500         0.000000000        -3579.041425         0.000000000    
 nebbfgs> steps:   1673    -170.4319197         37.41665587       47.54%  11.1             0.12273E-04        1000.0    
 nebbfgs> Energy rose from     -3579.070314     to     -3573.513053     by      5.557260833     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.070314         0.000000000        -3573.513053         0.000000000    
 nebbfgs> Energy rose from     -3579.070314     to     -3578.727602     by     0.3427114209     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.070314         0.000000000        -3578.727602         0.000000000    
 nebbfgs> Energy rose from     -3579.070314     to     -3579.038182     by     0.3213188232E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.070314         0.000000000        -3579.038182         0.000000000    
 nebbfgs> steps:   1674    -170.4317677         37.40940846       47.53%  11.1             0.12272E-04        1000.0    
 nebbfgs> Energy rose from     -3579.067122     to     -3573.488796     by      5.578326463     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.067122         0.000000000        -3573.488796         0.000000000    
 nebbfgs> Energy rose from     -3579.067122     to     -3578.723658     by     0.3434637081     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.067122         0.000000000        -3578.723658         0.000000000    
 nebbfgs> Energy rose from     -3579.067122     to     -3579.034929     by     0.3219337975E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.067122         0.000000000        -3579.034929         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1675    -170.4316154         37.40213399       47.53%  11.1             0.12269E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1675"
 nebbfgs> Energy rose from     -3579.063924     to     -3573.468984     by      5.594940683     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.063924         0.000000000        -3573.468984         0.000000000    
 nebbfgs> Energy rose from     -3579.063924     to     -3578.719781     by     0.3441433504     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.063924         0.000000000        -3578.719781         0.000000000    
 nebbfgs> Energy rose from     -3579.063924     to     -3579.031673     by     0.3225156232E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.063924         0.000000000        -3579.031673         0.000000000    
 nebbfgs> steps:   1676    -170.4314629         37.39493091       47.53%  11.1             0.12268E-04        1000.0    
 nebbfgs> Energy rose from     -3579.060721     to     -3573.444592     by      5.616129291     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.060721         0.000000000        -3573.444592         0.000000000    
 nebbfgs> Energy rose from     -3579.060721     to     -3578.715819     by     0.3449024309     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.060721         0.000000000        -3578.715819         0.000000000    
 nebbfgs> Energy rose from     -3579.060721     to     -3579.028407     by     0.3231373337E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.060721         0.000000000        -3579.028407         0.000000000    
 nebbfgs> steps:   1677    -170.4313101         37.38770590       47.53%  11.1             0.12265E-04        1000.0    
 nebbfgs> Energy rose from     -3579.057512     to     -3573.424237     by      5.633274683     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.057512         0.000000000        -3573.424237         0.000000000    
 nebbfgs> Energy rose from     -3579.057512     to     -3578.711916     by     0.3455956446     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.057512         0.000000000        -3578.711916         0.000000000    
 nebbfgs> Energy rose from     -3579.057512     to     -3579.025139     by     0.3237289920E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.057512         0.000000000        -3579.025139         0.000000000    
 nebbfgs> steps:   1678    -170.4311570         37.38054939       47.52%  11.1             0.12264E-04        1000.0    
 nebbfgs> Energy rose from     -3579.054296     to     -3573.399727     by      5.654569540     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.054296         0.000000000        -3573.399727         0.000000000    
 nebbfgs> Energy rose from     -3579.054296     to     -3578.707935     by     0.3463613146     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.054296         0.000000000        -3578.707935         0.000000000    
 nebbfgs> Energy rose from     -3579.054296     to     -3579.021861     by     0.3243574014E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.054296         0.000000000        -3579.021861         0.000000000    
 nebbfgs> steps:   1679    -170.4310036         37.37337588       47.52%  11.1             0.12262E-04        1000.0    
 nebbfgs> Energy rose from     -3579.051075     to     -3573.378788     by      5.672287227     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.051075         0.000000000        -3573.378788         0.000000000    
 nebbfgs> Energy rose from     -3579.051075     to     -3578.704006     by     0.3470689006     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.051075         0.000000000        -3578.704006         0.000000000    
 nebbfgs> Energy rose from     -3579.051075     to     -3579.018579     by     0.3249593778E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.051075         0.000000000        -3579.018579         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1680    -170.4308499         37.36626823       47.52%  11.1             0.12260E-04        1000.0    
 nebbfgs> Energy rose from     -3579.047848     to     -3573.354175     by      5.693672748     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.047848         0.000000000        -3573.354175         0.000000000    
 nebbfgs> Energy rose from     -3579.047848     to     -3578.700007     by     0.3478409779     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.047848         0.000000000        -3578.700007         0.000000000    
 nebbfgs> Energy rose from     -3579.047848     to     -3579.015288     by     0.3255944600E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.047848         0.000000000        -3579.015288         0.000000000    
 nebbfgs> steps:   1681    -170.4306959         37.35914827       47.52%  11.1             0.12258E-04        1000.0    
 nebbfgs> Energy rose from     -3579.044614     to     -3573.332609     by      5.712005047     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.044614         0.000000000        -3573.332609         0.000000000    
 nebbfgs> Energy rose from     -3579.044614     to     -3578.696050     by     0.3485637659     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.044614         0.000000000        -3578.696050         0.000000000    
 nebbfgs> Energy rose from     -3579.044614     to     -3579.011993     by     0.3262072634E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.044614         0.000000000        -3579.011993         0.000000000    
 nebbfgs> steps:   1682    -170.4305416         37.35209181       47.51%  11.1             0.12256E-04        1000.0    
 nebbfgs> Energy rose from     -3579.041375     to     -3573.307907     by      5.733467220     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.041375         0.000000000        -3573.307907         0.000000000    
 nebbfgs> Energy rose from     -3579.041375     to     -3578.692032     by     0.3493420981     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.041375         0.000000000        -3578.692032         0.000000000    
 nebbfgs> Energy rose from     -3579.041375     to     -3579.008690     by     0.3268490080E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.041375         0.000000000        -3579.008690         0.000000000    
 nebbfgs> steps:   1683    -170.4303871         37.34502749       47.51%  11.1             0.12254E-04        1000.0    
 nebbfgs> Energy rose from     -3579.038129     to     -3573.285671     by      5.752457383     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.038129         0.000000000        -3573.285671         0.000000000    
 nebbfgs> Energy rose from     -3579.038129     to     -3578.688048     by     0.3500809432     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.038129         0.000000000        -3578.688048         0.000000000    
 nebbfgs> Energy rose from     -3579.038129     to     -3579.005381     by     0.3274731695E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.038129         0.000000000        -3579.005381         0.000000000    
 nebbfgs> steps:   1684    -170.4302322         37.33802462       47.51%  11.1             0.12252E-04        1000.0    
 nebbfgs> Energy rose from     -3579.034877     to     -3573.260893     by      5.773984169     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.034877         0.000000000        -3573.260893         0.000000000    
 nebbfgs> Energy rose from     -3579.034877     to     -3578.684011     by     0.3508654149     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.034877         0.000000000        -3578.684011         0.000000000    
 nebbfgs> Energy rose from     -3579.034877     to     -3579.002065     by     0.3281215856E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.034877         0.000000000        -3579.002065         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1685    -170.4300771         37.33101808       47.51%  11.1             0.12250E-04        1000.0    
 nebbfgs> Energy rose from     -3579.031618     to     -3573.237942     by      5.793676172     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.031618         0.000000000        -3573.237942         0.000000000    
 nebbfgs> Energy rose from     -3579.031618     to     -3578.679997     by     0.3516211951     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.031618         0.000000000        -3578.679997         0.000000000    
 nebbfgs> Energy rose from     -3579.031618     to     -3578.998743     by     0.3287576584E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.031618         0.000000000        -3578.998743         0.000000000    
 nebbfgs> steps:   1686    -170.4299216         37.32407125       47.50%  11.1             0.12248E-04        1000.0    
 nebbfgs> Energy rose from     -3579.028354     to     -3573.213096     by      5.815257822     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.028354         0.000000000        -3573.213096         0.000000000    
 nebbfgs> Energy rose from     -3579.028354     to     -3578.675942     by     0.3524117341     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.028354         0.000000000        -3578.675942         0.000000000    
 nebbfgs> Energy rose from     -3579.028354     to     -3578.995413     by     0.3294127787E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.028354         0.000000000        -3578.995413         0.000000000    
 nebbfgs> steps:   1687    -170.4297659         37.31712467       47.50%  11.1             0.12245E-04        1000.0    
 nebbfgs> Energy rose from     -3579.025083     to     -3573.189387     by      5.835696262     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.025083         0.000000000        -3573.189387         0.000000000    
 nebbfgs> Energy rose from     -3579.025083     to     -3578.671898     by     0.3531853493     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.025083         0.000000000        -3578.671898         0.000000000    
 nebbfgs> Energy rose from     -3579.025083     to     -3578.992077     by     0.3300613381E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.025083         0.000000000        -3578.992077         0.000000000    
 nebbfgs> steps:   1688    -170.4296098         37.31023641       47.50%  11.1             0.12243E-04        1000.0    
 nebbfgs> Energy rose from     -3579.021806     to     -3573.164480     by      5.857325487     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.021806         0.000000000        -3573.164480         0.000000000    
 nebbfgs> Energy rose from     -3579.021806     to     -3578.667824     by     0.3539819299     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.021806         0.000000000        -3578.667824         0.000000000    
 nebbfgs> Energy rose from     -3579.021806     to     -3578.988733     by     0.3307232210E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.021806         0.000000000        -3578.988733         0.000000000    
 nebbfgs> steps:   1689    -170.4294534         37.30335206       47.50%  11.1             0.12241E-04        1000.0    
 nebbfgs> Energy rose from     -3579.018522     to     -3573.139966     by      5.878555653     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.018522         0.000000000        -3573.139966         0.000000000    
 nebbfgs> Energy rose from     -3579.018522     to     -3578.663748     by     0.3547743043     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.018522         0.000000000        -3578.663748         0.000000000    
 nebbfgs> Energy rose from     -3579.018522     to     -3578.985383     by     0.3313848667E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.018522         0.000000000        -3578.985383         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1690    -170.4292967         37.29652493       47.49%  11.1             0.12239E-04        1000.0    
 nebbfgs> Energy rose from     -3579.015232     to     -3573.115004     by      5.900227591     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.015232         0.000000000        -3573.115004         0.000000000    
 nebbfgs> Energy rose from     -3579.015232     to     -3578.659655     by     0.3555769481     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.015232         0.000000000        -3578.659655         0.000000000    
 nebbfgs> Energy rose from     -3579.015232     to     -3578.982026     by     0.3320535975E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.015232         0.000000000        -3578.982026         0.000000000    
 nebbfgs> steps:   1691    -170.4291397         37.28970516       47.49%  11.1             0.12237E-04        1000.0    
 nebbfgs> Energy rose from     -3579.011935     to     -3573.089639     by      5.922295818     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.011935         0.000000000        -3573.089639         0.000000000    
 nebbfgs> Energy rose from     -3579.011935     to     -3578.655546     by     0.3563890372     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.011935         0.000000000        -3578.655546         0.000000000    
 nebbfgs> Energy rose from     -3579.011935     to     -3578.978662     by     0.3327289580E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.011935         0.000000000        -3578.978662         0.000000000    
 nebbfgs> steps:   1692    -170.4289824         37.28294180       47.49%  11.1             0.12235E-04        1000.0    
 nebbfgs> Energy rose from     -3579.008631     to     -3573.064624     by      5.944007697     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.008631         0.000000000        -3573.064624         0.000000000    
 nebbfgs> Energy rose from     -3579.008631     to     -3578.651433     by     0.3571978076     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.008631         0.000000000        -3578.651433         0.000000000    
 nebbfgs> Energy rose from     -3579.008631     to     -3578.975291     by     0.3334046468E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.008631         0.000000000        -3578.975291         0.000000000    
 nebbfgs> steps:   1693    -170.4288248         37.27618903       47.49%  11.1             0.12233E-04        1000.0    
 nebbfgs> Energy rose from     -3579.005321     to     -3573.038359     by      5.966962108     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.005321         0.000000000        -3573.038359         0.000000000    
 nebbfgs> Energy rose from     -3579.005321     to     -3578.647291     by     0.3580306124     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.005321         0.000000000        -3578.647291         0.000000000    
 nebbfgs> Energy rose from     -3579.005321     to     -3578.971912     by     0.3340943872E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.005321         0.000000000        -3578.971912         0.000000000    
 nebbfgs> steps:   1694    -170.4286669         37.26949215       47.49%  11.1             0.12231E-04        1000.0    
 nebbfgs> Energy rose from     -3579.002004     to     -3573.013292     by      5.988712492     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.002004         0.000000000        -3573.013292         0.000000000    
 nebbfgs> Energy rose from     -3579.002004     to     -3578.643159     by     0.3588456026     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.002004         0.000000000        -3578.643159         0.000000000    
 nebbfgs> Energy rose from     -3579.002004     to     -3578.968527     by     0.3347771638E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3579.002004         0.000000000        -3578.968527         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1695    -170.4285086         37.26280892       47.48%  11.1             0.12228E-04        1000.0    
 nebbfgs> Energy rose from     -3578.998681     to     -3572.986077     by      6.012604322     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.998681         0.000000000        -3572.986077         0.000000000    
 nebbfgs> Energy rose from     -3578.998681     to     -3578.638981     by     0.3597001936     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.998681         0.000000000        -3578.638981         0.000000000    
 nebbfgs> Energy rose from     -3578.998681     to     -3578.965133     by     0.3354819998E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.998681         0.000000000        -3578.965133         0.000000000    
 nebbfgs> steps:   1696    -170.4283500         37.25618125       47.48%  11.1             0.12226E-04        1000.0    
 nebbfgs> Energy rose from     -3578.995350     to     -3572.960959     by      6.034391736     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.995350         0.000000000        -3572.960959         0.000000000    
 nebbfgs> Energy rose from     -3578.995350     to     -3578.634829     by     0.3605215038     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.995350         0.000000000        -3578.634829         0.000000000    
 nebbfgs> Energy rose from     -3578.995350     to     -3578.961733     by     0.3361720025E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.995350         0.000000000        -3578.961733         0.000000000    
 nebbfgs> steps:   1697    -170.4281911         37.24957021       47.48%  11.1             0.12224E-04        1000.0    
 nebbfgs> Energy rose from     -3578.992013     to     -3572.932736     by      6.059277516     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.992013         0.000000000        -3572.932736         0.000000000    
 nebbfgs> Energy rose from     -3578.992013     to     -3578.630614     by     0.3613990602     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.992013         0.000000000        -3578.630614         0.000000000    
 nebbfgs> Energy rose from     -3578.992013     to     -3578.958324     by     0.3368927219E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.992013         0.000000000        -3578.958324         0.000000000    
 nebbfgs> steps:   1698    -170.4280319         37.24301452       47.48%  11.1             0.12222E-04        1000.0    
 nebbfgs> Energy rose from     -3578.988669     to     -3572.907571     by      6.081098144     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.988669         0.000000000        -3572.907571         0.000000000    
 nebbfgs> Energy rose from     -3578.988669     to     -3578.626442     by     0.3622267585     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.988669         0.000000000        -3578.626442         0.000000000    
 nebbfgs> Energy rose from     -3578.988669     to     -3578.954910     by     0.3375900776E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.988669         0.000000000        -3578.954910         0.000000000    
 nebbfgs> steps:   1699    -170.4278723         37.23647847       47.47%  11.1             0.12220E-04        1000.0    
 nebbfgs> Energy rose from     -3578.985318     to     -3572.878275     by      6.107043208     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.985318         0.000000000        -3572.878275         0.000000000    
 nebbfgs> Energy rose from     -3578.985318     to     -3578.622189     by     0.3631286310     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.985318         0.000000000        -3578.622189         0.000000000    
 nebbfgs> Energy rose from     -3578.985318     to     -3578.951485     by     0.3383275744E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.985318         0.000000000        -3578.951485         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1700    -170.4277124         37.22999753       47.47%  11.1             0.12217E-04        1000.0    
 rwg> NEB coordinates were saved to xyz file "neb.1700.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1700"
 nebbfgs> Energy rose from     -3578.981960     to     -3572.853073     by      6.128887100     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.981960         0.000000000        -3572.853073         0.000000000    
 nebbfgs> Energy rose from     -3578.981960     to     -3578.617997     by     0.3639626879     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.981960         0.000000000        -3578.617997         0.000000000    
 nebbfgs> Energy rose from     -3578.981960     to     -3578.948056     by     0.3390323654E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.981960         0.000000000        -3578.948056         0.000000000    
 nebbfgs> steps:   1701    -170.4275521         37.22353943       47.47%  11.1             0.12215E-04        1000.0    
 nebbfgs> Energy rose from     -3578.978594     to     -3572.822623     by      6.155971277     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.978594         0.000000000        -3572.822623         0.000000000    
 nebbfgs> Energy rose from     -3578.978594     to     -3578.613704     by     0.3648905001     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.978594         0.000000000        -3578.613704         0.000000000    
 nebbfgs> Energy rose from     -3578.978594     to     -3578.944616     by     0.3397876952E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.978594         0.000000000        -3578.944616         0.000000000    
 nebbfgs> steps:   1702    -170.4273915         37.21713595       47.47%  11.1             0.12212E-04        1000.0    
 nebbfgs> Energy rose from     -3578.975222     to     -3572.797406     by      6.177816018     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.975222         0.000000000        -3572.797406         0.000000000    
 nebbfgs> Energy rose from     -3578.975222     to     -3578.609491     by     0.3657306785     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.975222         0.000000000        -3578.609491         0.000000000    
 nebbfgs> Energy rose from     -3578.975222     to     -3578.941172     by     0.3404999009E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.975222         0.000000000        -3578.941172         0.000000000    
 nebbfgs> steps:   1703    -170.4272306         37.21075897       47.46%  11.1             0.12210E-04        1000.0    
 nebbfgs> Energy rose from     -3578.971842     to     -3572.765699     by      6.206143057     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.971842         0.000000000        -3572.765699         0.000000000    
 nebbfgs> Energy rose from     -3578.971842     to     -3578.605156     by     0.3666864941     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.971842         0.000000000        -3578.605156         0.000000000    
 nebbfgs> Energy rose from     -3578.971842     to     -3578.937715     by     0.3412743719E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.971842         0.000000000        -3578.937715         0.000000000    
 nebbfgs> steps:   1704    -170.4270693         37.20443549       47.46%  11.1             0.12208E-04        1000.0    
 nebbfgs> Energy rose from     -3578.968455     to     -3572.740512     by      6.227942958     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.968455         0.000000000        -3572.740512         0.000000000    
 nebbfgs> Energy rose from     -3578.968455     to     -3578.600923     by     0.3675321602     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.968455         0.000000000        -3578.600923         0.000000000    
 nebbfgs> Energy rose from     -3578.968455     to     -3578.934256     by     0.3419937684E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.968455         0.000000000        -3578.934256         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1705    -170.4269077         37.19814308       47.46%  11.1             0.12206E-04        1000.0    
 nebbfgs> Energy rose from     -3578.965061     to     -3572.707404     by      6.257656537     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.965061         0.000000000        -3572.707404         0.000000000    
 nebbfgs> Energy rose from     -3578.965061     to     -3578.596542     by     0.3685187662     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.965061         0.000000000        -3578.596542         0.000000000    
 nebbfgs> Energy rose from     -3578.965061     to     -3578.930782     by     0.3427890959E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.965061         0.000000000        -3578.930782         0.000000000    
 nebbfgs> steps:   1706    -170.4267457         37.19190176       47.46%  11.1             0.12203E-04        1000.0    
 nebbfgs> Energy rose from     -3578.961659     to     -3572.682335     by      6.279323734     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.961659         0.000000000        -3572.682335         0.000000000    
 nebbfgs> Energy rose from     -3578.961659     to     -3578.592291     by     0.3693685571     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.961659         0.000000000        -3578.592291         0.000000000    
 nebbfgs> Energy rose from     -3578.961659     to     -3578.927308     by     0.3435150766E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.961659         0.000000000        -3578.927308         0.000000000    
 nebbfgs> steps:   1707    -170.4265833         37.18569781       47.45%  11.1             0.12201E-04        1000.0    
 nebbfgs> Energy rose from     -3578.958250     to     -3572.647615     by      6.310634736     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.958250         0.000000000        -3572.647615         0.000000000    
 nebbfgs> Energy rose from     -3578.958250     to     -3578.587860     by     0.3703899467     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.958250         0.000000000        -3578.587860         0.000000000    
 nebbfgs> Energy rose from     -3578.958250     to     -3578.923817     by     0.3443336461E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.958250         0.000000000        -3578.923817         0.000000000    
 nebbfgs> steps:   1708    -170.4264206         37.17953991       47.45%  11.1             0.12198E-04        1000.0    
 nebbfgs> Energy rose from     -3578.954833     to     -3572.622827     by      6.332006055     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.954833         0.000000000        -3572.622827         0.000000000    
 nebbfgs> Energy rose from     -3578.954833     to     -3578.583592     by     0.3712411843     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.954833         0.000000000        -3578.583592         0.000000000    
 nebbfgs> Energy rose from     -3578.954833     to     -3578.920326     by     0.3450649026E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.954833         0.000000000        -3578.920326         0.000000000    
 nebbfgs> steps:   1709    -170.4262576         37.17342890       47.45%  11.1             0.12196E-04        1000.0    
 nebbfgs> Energy rose from     -3578.951409     to     -3572.586173     by      6.365235702     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.951409         0.000000000        -3572.586173         0.000000000    
 nebbfgs> Energy rose from     -3578.951409     to     -3578.579105     by     0.3723033195     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.951409         0.000000000        -3578.579105         0.000000000    
 nebbfgs> Energy rose from     -3578.951409     to     -3578.916818     by     0.3459101879E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.951409         0.000000000        -3578.916818         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1710    -170.4260941         37.16735375       47.45%  11.1             0.12193E-04        1000.0    
 nebbfgs> Energy rose from     -3578.947976     to     -3572.561958     by      6.386018143     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.947976         0.000000000        -3572.561958         0.000000000    
 nebbfgs> Energy rose from     -3578.947976     to     -3578.574825     by     0.3731510375     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.947976         0.000000000        -3578.574825         0.000000000    
 nebbfgs> Energy rose from     -3578.947976     to     -3578.913312     by     0.3466441741E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.947976         0.000000000        -3578.913312         0.000000000    
 nebbfgs> steps:   1711    -170.4259303         37.16134086       47.44%  11.1             0.12191E-04        1000.0    
 nebbfgs> Energy rose from     -3578.944536     to     -3572.522895     by      6.421641699     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.944536         0.000000000        -3572.522895         0.000000000    
 nebbfgs> Energy rose from     -3578.944536     to     -3578.570274     by     0.3742626220     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.944536         0.000000000        -3578.570274         0.000000000    
 nebbfgs> Energy rose from     -3578.944536     to     -3578.909784     by     0.3475211663E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.944536         0.000000000        -3578.909784         0.000000000    
 nebbfgs> steps:   1712    -170.4257661         37.15534366       47.44%  11.1             0.12187E-04        1000.0    
 nebbfgs> Energy rose from     -3578.941088     to     -3572.499740     by      6.441347990     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.941088         0.000000000        -3572.499740         0.000000000    
 nebbfgs> Energy rose from     -3578.941088     to     -3578.565990     by     0.3750983910     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.941088         0.000000000        -3578.565990         0.000000000    
 nebbfgs> Energy rose from     -3578.941088     to     -3578.906263     by     0.3482534268E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.941088         0.000000000        -3578.906263         0.000000000    
 nebbfgs> steps:   1713    -170.4256016         37.14943392       47.44%  11.1             0.12186E-04        1000.0    
 nebbfgs> Energy rose from     -3578.937633     to     -3572.457735     by      6.479897792     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.937633         0.000000000        -3572.457735         0.000000000    
 nebbfgs> Energy rose from     -3578.937633     to     -3578.561364     by     0.3762691552     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.937633         0.000000000        -3578.561364         0.000000000    
 nebbfgs> Energy rose from     -3578.937633     to     -3578.902716     by     0.3491677283E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.937633         0.000000000        -3578.902716         0.000000000    
 nebbfgs> steps:   1714    -170.4254366         37.14350273       47.44%  11.1             0.12182E-04        1000.0    
 nebbfgs> Energy rose from     -3578.934168     to     -3572.436259     by      6.497909149     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.934168         0.000000000        -3572.436259         0.000000000    
 nebbfgs> Energy rose from     -3578.934168     to     -3578.557086     by     0.3770820850     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.934168         0.000000000        -3578.557086         0.000000000    
 nebbfgs> Energy rose from     -3578.934168     to     -3578.899179     by     0.3498923502E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.934168         0.000000000        -3578.899179         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1715    -170.4252713         37.13769621       47.43%  11.1             0.12181E-04        1000.0    
 nebbfgs> Energy rose from     -3578.930697     to     -3572.391485     by      6.539211494     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.930697         0.000000000        -3572.391485         0.000000000    
 nebbfgs> Energy rose from     -3578.930697     to     -3578.552388     by     0.3783093038     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.930697         0.000000000        -3578.552388         0.000000000    
 nebbfgs> Energy rose from     -3578.930697     to     -3578.895613     by     0.3508428823E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.930697         0.000000000        -3578.895613         0.000000000    
 nebbfgs> steps:   1716    -170.4251055         37.13181755       47.43%  11.1             0.12177E-04        1000.0    
 nebbfgs> Energy rose from     -3578.927216     to     -3572.371720     by      6.555496132     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.927216         0.000000000        -3572.371720         0.000000000    
 nebbfgs> Energy rose from     -3578.927216     to     -3578.548118     by     0.3790986234     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.927216         0.000000000        -3578.548118         0.000000000    
 nebbfgs> Energy rose from     -3578.927216     to     -3578.892060     by     0.3515592193E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.927216         0.000000000        -3578.892060         0.000000000    
 nebbfgs> steps:   1717    -170.4249394         37.12610312       47.43%  11.1             0.12176E-04        1000.0    
 nebbfgs> Energy rose from     -3578.923728     to     -3572.326043     by      6.597685583     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.923728         0.000000000        -3572.326043         0.000000000    
 nebbfgs> Energy rose from     -3578.923728     to     -3578.543379     by     0.3803496742     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.923728         0.000000000        -3578.543379         0.000000000    
 nebbfgs> Energy rose from     -3578.923728     to     -3578.888475     by     0.3525286428E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.923728         0.000000000        -3578.888475         0.000000000    
 nebbfgs> steps:   1718    -170.4247729         37.12029042       47.43%  11.1             0.12172E-04        1000.0    
 nebbfgs> Energy rose from     -3578.920231     to     -3572.306409     by      6.613822062     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.920231         0.000000000        -3572.306409         0.000000000    
 nebbfgs> Energy rose from     -3578.920231     to     -3578.539088     by     0.3811431419     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.920231         0.000000000        -3578.539088         0.000000000    
 nebbfgs> Energy rose from     -3578.920231     to     -3578.884906     by     0.3532515859E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.920231         0.000000000        -3578.884906         0.000000000    
 nebbfgs> steps:   1719    -170.4246060         37.11466558       47.43%  11.1             0.12171E-04        1000.0    
 nebbfgs> Energy rose from     -3578.916727     to     -3572.260329     by      6.656397400     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.916727         0.000000000        -3572.260329         0.000000000    
 nebbfgs> Energy rose from     -3578.916727     to     -3578.534317     by     0.3824095261     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.916727         0.000000000        -3578.534317         0.000000000    
 nebbfgs> Energy rose from     -3578.916727     to     -3578.881303     by     0.3542355484E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.916727         0.000000000        -3578.881303         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1720    -170.4244387         37.10894483       47.42%  11.1             0.12166E-04        1000.0    
 nebbfgs> Energy rose from     -3578.913213     to     -3572.240477     by      6.672736066     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.913213         0.000000000        -3572.240477         0.000000000    
 nebbfgs> Energy rose from     -3578.913213     to     -3578.530000     by     0.3832132776     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.913213         0.000000000        -3578.530000         0.000000000    
 nebbfgs> Energy rose from     -3578.913213     to     -3578.877716     by     0.3549684003E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.913213         0.000000000        -3578.877716         0.000000000    
 nebbfgs> steps:   1721    -170.4242710         37.10340542       47.42%  11.1             0.12165E-04        1000.0    
 nebbfgs> Energy rose from     -3578.909692     to     -3572.194253     by      6.715439097     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.909692         0.000000000        -3572.194253         0.000000000    
 nebbfgs> Energy rose from     -3578.909692     to     -3578.525200     by     0.3844913640     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.909692         0.000000000        -3578.525200         0.000000000    
 nebbfgs> Energy rose from     -3578.909692     to     -3578.874095     by     0.3559654772E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.909692         0.000000000        -3578.874095         0.000000000    
 nebbfgs> steps:   1722    -170.4241029         37.09785299       47.42%  11.1             0.12162E-04        1000.0    
 nebbfgs> Energy rose from     -3578.906161     to     -3572.169967     by      6.736193253     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.906161         0.000000000        -3572.169967         0.000000000    
 nebbfgs> Energy rose from     -3578.906161     to     -3578.520780     by     0.3853806717     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.906161         0.000000000        -3578.520780         0.000000000    
 nebbfgs> Energy rose from     -3578.906161     to     -3578.870486     by     0.3567499288E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.906161         0.000000000        -3578.870486         0.000000000    
 nebbfgs> steps:   1723    -170.4239344         37.09239708       47.42%  11.1             0.12160E-04        1000.0    
 nebbfgs> Energy rose from     -3578.902622     to     -3572.130517     by      6.772105494     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.902622         0.000000000        -3572.130517         0.000000000    
 nebbfgs> Energy rose from     -3578.902622     to     -3578.516075     by     0.3865469339     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.902622         0.000000000        -3578.516075         0.000000000    
 nebbfgs> Energy rose from     -3578.902622     to     -3578.866853     by     0.3576916970E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.902622         0.000000000        -3578.866853         0.000000000    
 nebbfgs> steps:   1724    -170.4237654         37.08706595       47.41%  11.1             0.12157E-04        1000.0    
 nebbfgs> Energy rose from     -3578.899074     to     -3572.095086     by      6.803987824     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.899074         0.000000000        -3572.095086         0.000000000    
 nebbfgs> Energy rose from     -3578.899074     to     -3578.511432     by     0.3876420603     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.899074         0.000000000        -3578.511432         0.000000000    
 nebbfgs> Energy rose from     -3578.899074     to     -3578.863215     by     0.3585950231E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.899074         0.000000000        -3578.863215         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1725    -170.4235961         37.08164205       47.41%  11.1             0.12154E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1725"
 nebbfgs> Energy rose from     -3578.895518     to     -3572.067870     by      6.827647543     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.895518         0.000000000        -3572.067870         0.000000000    
 nebbfgs> Energy rose from     -3578.895518     to     -3578.506922     by     0.3885961271     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.895518         0.000000000        -3578.506922         0.000000000    
 nebbfgs> Energy rose from     -3578.895518     to     -3578.859575     by     0.3594236498E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.895518         0.000000000        -3578.859575         0.000000000    
 nebbfgs> steps:   1726    -170.4234263         37.07643452       47.41%  11.1             0.12152E-04        1000.0    
 nebbfgs> Energy rose from     -3578.891953     to     -3572.006332     by      6.885621256     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.891953         0.000000000        -3572.006332         0.000000000    
 nebbfgs> Energy rose from     -3578.891953     to     -3578.501782     by     0.3901707198     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.891953         0.000000000        -3578.501782         0.000000000    
 nebbfgs> Energy rose from     -3578.891953     to     -3578.855893     by     0.3606028211E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.891953         0.000000000        -3578.855893         0.000000000    
 nebbfgs> steps:   1727    -170.4232560         37.07106103       47.41%  11.1             0.12147E-04        1000.0    
 nebbfgs> Energy rose from     -3578.888377     to     -3571.991715     by      6.896661324     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.888377         0.000000000        -3571.991715         0.000000000    
 nebbfgs> Energy rose from     -3578.888377     to     -3578.497471     by     0.3909058896     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.888377         0.000000000        -3578.497471         0.000000000    
 nebbfgs> Energy rose from     -3578.888377     to     -3578.852245     by     0.3613137506E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.888377         0.000000000        -3578.852245         0.000000000    
 nebbfgs> steps:   1728    -170.4230854         37.06589752       47.40%  11.1             0.12147E-04        1000.0    
 nebbfgs> Energy rose from     -3578.884793     to     -3571.927671     by      6.957121892     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.884793         0.000000000        -3571.927671         0.000000000    
 nebbfgs> Energy rose from     -3578.884793     to     -3578.492252     by     0.3925416110     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.884793         0.000000000        -3578.492252         0.000000000    
 nebbfgs> Energy rose from     -3578.884793     to     -3578.848539     by     0.3625385462E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.884793         0.000000000        -3578.848539         0.000000000    
 nebbfgs> steps:   1729    -170.4229142         37.06079656       47.40%  11.1             0.12141E-04        1000.0    
 nebbfgs> Energy rose from     -3578.881198     to     -3571.888701     by      6.992496946     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.881198         0.000000000        -3571.888701         0.000000000    
 nebbfgs> Energy rose from     -3578.881198     to     -3578.487468     by     0.3937300064     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.881198         0.000000000        -3578.487468         0.000000000    
 nebbfgs> Energy rose from     -3578.881198     to     -3578.844847     by     0.3635143533E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.881198         0.000000000        -3578.844847         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1730    -170.4227426         37.05582763       47.40%  11.1             0.12138E-04        1000.0    
 nebbfgs> Energy rose from     -3578.877594     to     -3571.845813     by      7.031780842     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.877594         0.000000000        -3571.845813         0.000000000    
 nebbfgs> Energy rose from     -3578.877594     to     -3578.482601     by     0.3949927220     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.877594         0.000000000        -3578.482601         0.000000000    
 nebbfgs> Energy rose from     -3578.877594     to     -3578.841140     by     0.3645351148E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.877594         0.000000000        -3578.841140         0.000000000    
 nebbfgs> steps:   1731    -170.4225704         37.05090004       47.40%  11.1             0.12135E-04        1000.0    
 nebbfgs> Energy rose from     -3578.873979     to     -3571.817203     by      7.056775786     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.873979         0.000000000        -3571.817203         0.000000000    
 nebbfgs> Energy rose from     -3578.873979     to     -3578.477981     by     0.3959975800     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.873979         0.000000000        -3578.477981         0.000000000    
 nebbfgs> Energy rose from     -3578.873979     to     -3578.837438     by     0.3654098974E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.873979         0.000000000        -3578.837438         0.000000000    
 nebbfgs> steps:   1732    -170.4223979         37.04600542       47.40%  11.1             0.12133E-04        1000.0    
 nebbfgs> Energy rose from     -3578.870356     to     -3571.773495     by      7.096861034     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.870356         0.000000000        -3571.773495         0.000000000    
 nebbfgs> Energy rose from     -3578.870356     to     -3578.473069     by     0.3972870916     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.870356         0.000000000        -3578.473069         0.000000000    
 nebbfgs> Energy rose from     -3578.870356     to     -3578.833710     by     0.3664538822E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.870356         0.000000000        -3578.833710         0.000000000    
 nebbfgs> steps:   1733    -170.4222249         37.04130194       47.39%  11.1             0.12130E-04        1000.0    
 nebbfgs> Energy rose from     -3578.866722     to     -3571.725410     by      7.141311782     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.866722         0.000000000        -3571.725410         0.000000000    
 nebbfgs> Energy rose from     -3578.866722     to     -3578.468067     by     0.3986555316     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.866722         0.000000000        -3578.468067         0.000000000    
 nebbfgs> Energy rose from     -3578.866722     to     -3578.829968     by     0.3675437789E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.866722         0.000000000        -3578.829968         0.000000000    
 nebbfgs> steps:   1734    -170.4220513         37.03637628       47.39%  11.1             0.12126E-04        1000.0    
 nebbfgs> Energy rose from     -3578.863078     to     -3571.705950     by      7.157128089     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.863078         0.000000000        -3571.705950         0.000000000    
 nebbfgs> Energy rose from     -3578.863078     to     -3578.463571     by     0.3995067622     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.863078         0.000000000        -3578.463571         0.000000000    
 nebbfgs> Energy rose from     -3578.863078     to     -3578.826244     by     0.3683386447E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.863078         0.000000000        -3578.826244         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1735    -170.4218774         37.03168037       47.39%  11.1             0.12125E-04        1000.0    
 nebbfgs> Energy rose from     -3578.859426     to     -3571.619826     by      7.239600675     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.859426         0.000000000        -3571.619826         0.000000000    
 nebbfgs> Energy rose from     -3578.859426     to     -3578.457834     by     0.4015921059     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.859426         0.000000000        -3578.457834         0.000000000    
 nebbfgs> Energy rose from     -3578.859426     to     -3578.822440     by     0.3698577598E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.859426         0.000000000        -3578.822440         0.000000000    
 nebbfgs> steps:   1736    -170.4217028         37.02712853       47.39%  11.1             0.12118E-04        1000.0    
 nebbfgs> Energy rose from     -3578.855760     to     -3571.576280     by      7.279480038     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.855760         0.000000000        -3571.576280         0.000000000    
 nebbfgs> Energy rose from     -3578.855760     to     -3578.452860     by     0.4028997344     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.855760         0.000000000        -3578.452860         0.000000000    
 nebbfgs> Energy rose from     -3578.855760     to     -3578.818667     by     0.3709275674E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.855760         0.000000000        -3578.818667         0.000000000    
 nebbfgs> steps:   1737    -170.4215277         37.02261554       47.38%  11.1             0.12115E-04        1000.0    
 nebbfgs> Energy rose from     -3578.852083     to     -3571.537088     by      7.314994670     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.852083         0.000000000        -3571.537088         0.000000000    
 nebbfgs> Energy rose from     -3578.852083     to     -3578.447953     by     0.4041293405     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.852083         0.000000000        -3578.447953         0.000000000    
 nebbfgs> Energy rose from     -3578.852083     to     -3578.814887     by     0.3719536646E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.852083         0.000000000        -3578.814887         0.000000000    
 nebbfgs> steps:   1738    -170.4213522         37.01818735       47.38%  11.1             0.12112E-04        1000.0    
 nebbfgs> Energy rose from     -3578.848396     to     -3571.493501     by      7.354895017     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.848396         0.000000000        -3571.493501         0.000000000    
 nebbfgs> Energy rose from     -3578.848396     to     -3578.442940     by     0.4054552389     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.848396         0.000000000        -3578.442940         0.000000000    
 nebbfgs> Energy rose from     -3578.848396     to     -3578.811091     by     0.3730449871E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.848396         0.000000000        -3578.811091         0.000000000    
 nebbfgs> steps:   1739    -170.4211761         37.01389842       47.38%  11.1             0.12110E-04        1000.0    
 nebbfgs> Energy rose from     -3578.844698     to     -3571.433121     by      7.411576549     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.844698         0.000000000        -3571.433121         0.000000000    
 nebbfgs> Energy rose from     -3578.844698     to     -3578.437608     by     0.4070900585     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.844698         0.000000000        -3578.437608         0.000000000    
 nebbfgs> Energy rose from     -3578.844698     to     -3578.807266     by     0.3743189737E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.844698         0.000000000        -3578.807266         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1740    -170.4209994         37.00943942       47.38%  11.1             0.12105E-04        1000.0    
 nebbfgs> Energy rose from     -3578.840988     to     -3571.421846     by      7.419141498     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.840988         0.000000000        -3571.421846         0.000000000    
 nebbfgs> Energy rose from     -3578.840988     to     -3578.433170     by     0.4078179918     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.840988         0.000000000        -3578.433170         0.000000000    
 nebbfgs> Energy rose from     -3578.840988     to     -3578.803482     by     0.3750582323E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.840988         0.000000000        -3578.803482         0.000000000    
 nebbfgs> steps:   1741    -170.4208224         37.00518939       47.37%  11.1             0.12105E-04        1000.0    
 nebbfgs> Energy rose from     -3578.837270     to     -3571.323654     by      7.513616633     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.837270         0.000000000        -3571.323654         0.000000000    
 nebbfgs> Energy rose from     -3578.837270     to     -3578.427094     by     0.4101761505     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.837270         0.000000000        -3578.427094         0.000000000    
 nebbfgs> Energy rose from     -3578.837270     to     -3578.799593     by     0.3767764443E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.837270         0.000000000        -3578.799593         0.000000000    
 nebbfgs> steps:   1742    -170.4206446         37.00114924       47.37%  11.1             0.12097E-04        1000.0    
 nebbfgs> Energy rose from     -3578.833536     to     -3571.286715     by      7.546821131     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.833536         0.000000000        -3571.286715         0.000000000    
 nebbfgs> Energy rose from     -3578.833536     to     -3578.422142     by     0.4113946151     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.833536         0.000000000        -3578.422142         0.000000000    
 nebbfgs> Energy rose from     -3578.833536     to     -3578.795755     by     0.3778161999E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.833536         0.000000000        -3578.795755         0.000000000    
 nebbfgs> steps:   1743    -170.4204663         36.99710202       47.37%  11.1             0.12095E-04        1000.0    
 nebbfgs> Energy rose from     -3578.829792     to     -3571.228371     by      7.601421334     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.829792         0.000000000        -3571.228371         0.000000000    
 nebbfgs> Energy rose from     -3578.829792     to     -3578.416770     by     0.4130215204     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.829792         0.000000000        -3578.416770         0.000000000    
 nebbfgs> Energy rose from     -3578.829792     to     -3578.791881     by     0.3791066564E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.829792         0.000000000        -3578.791881         0.000000000    
 nebbfgs> steps:   1744    -170.4202874         36.99317882       47.37%  11.1             0.12091E-04        1000.0    
 nebbfgs> Energy rose from     -3578.826035     to     -3571.187690     by      7.638345187     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.826035         0.000000000        -3571.187690         0.000000000    
 nebbfgs> Energy rose from     -3578.826035     to     -3578.411705     by     0.4143298587     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.826035         0.000000000        -3578.411705         0.000000000    
 nebbfgs> Energy rose from     -3578.826035     to     -3578.788014     by     0.3802121950E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.826035         0.000000000        -3578.788014         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1745    -170.4201080         36.98937580       47.37%  11.1             0.12089E-04        1000.0    
 nebbfgs> Energy rose from     -3578.822267     to     -3571.132680     by      7.689587269     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.822267         0.000000000        -3571.132680         0.000000000    
 nebbfgs> Energy rose from     -3578.822267     to     -3578.406360     by     0.4159075181     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.822267         0.000000000        -3578.406360         0.000000000    
 nebbfgs> Energy rose from     -3578.822267     to     -3578.784119     by     0.3814817832E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.822267         0.000000000        -3578.784119         0.000000000    
 nebbfgs> steps:   1746    -170.4199280         36.98544507       47.36%  11.1             0.12085E-04        1000.0    
 nebbfgs> Energy rose from     -3578.818487     to     -3571.113437     by      7.705049976     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.818487         0.000000000        -3571.113437         0.000000000    
 nebbfgs> Energy rose from     -3578.818487     to     -3578.401674     by     0.4168129345     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.818487         0.000000000        -3578.401674         0.000000000    
 nebbfgs> Energy rose from     -3578.818487     to     -3578.780253     by     0.3823444649E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.818487         0.000000000        -3578.780253         0.000000000    
 nebbfgs> steps:   1747    -170.4197476         36.98169842       47.36%  11.1             0.12085E-04        1000.0    
 nebbfgs> Energy rose from     -3578.814699     to     -3570.980978     by      7.833720337     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.814699         0.000000000        -3570.980978         0.000000000    
 nebbfgs> Energy rose from     -3578.814699     to     -3578.394819     by     0.4198798408     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.814699         0.000000000        -3578.394819         0.000000000    
 nebbfgs> Energy rose from     -3578.814699     to     -3578.776245     by     0.3845411161E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.814699         0.000000000        -3578.776245         0.000000000    
 nebbfgs> steps:   1748    -170.4195661         36.97816008       47.36%  11.1             0.12075E-04        1000.0    
 nebbfgs> Energy rose from     -3578.810889     to     -3570.906310     by      7.904579157     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.810889         0.000000000        -3570.906310         0.000000000    
 nebbfgs> Energy rose from     -3578.810889     to     -3578.389013     by     0.4218758978     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.810889         0.000000000        -3578.389013         0.000000000    
 nebbfgs> Energy rose from     -3578.810889     to     -3578.772279     by     0.3860961721E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.810889         0.000000000        -3578.772279         0.000000000    
 nebbfgs> steps:   1749    -170.4193840         36.97471630       47.36%  11.1             0.12070E-04        1000.0    
 nebbfgs> Energy rose from     -3578.807064     to     -3570.868519     by      7.938544808     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.807064         0.000000000        -3570.868519         0.000000000    
 nebbfgs> Energy rose from     -3578.807064     to     -3578.383918     by     0.4231463440     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.807064         0.000000000        -3578.383918         0.000000000    
 nebbfgs> Energy rose from     -3578.807064     to     -3578.768345     by     0.3871927807E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.807064         0.000000000        -3578.768345         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1750    -170.4192014         36.97135950       47.35%  11.1             0.12068E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1750"
 nebbfgs> Energy rose from     -3578.803228     to     -3570.808900     by      7.994328330     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.803228         0.000000000        -3570.808900         0.000000000    
 nebbfgs> Energy rose from     -3578.803228     to     -3578.378361     by     0.4248672434     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.803228         0.000000000        -3578.378361         0.000000000    
 nebbfgs> Energy rose from     -3578.803228     to     -3578.764370     by     0.3885862067E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.803228         0.000000000        -3578.764370         0.000000000    
 nebbfgs> steps:   1751    -170.4190181         36.96806531       47.35%  11.1             0.12064E-04        1000.0    
 nebbfgs> Energy rose from     -3578.799379     to     -3570.751786     by      8.047593021     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.799379         0.000000000        -3570.751786         0.000000000    
 nebbfgs> Energy rose from     -3578.799379     to     -3578.372833     by     0.4265461292     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.799379         0.000000000        -3578.372833         0.000000000    
 nebbfgs> Energy rose from     -3578.799379     to     -3578.760383     by     0.3899577376E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.799379         0.000000000        -3578.760383         0.000000000    
 nebbfgs> steps:   1752    -170.4188341         36.96487677       47.35%  11.1             0.12061E-04        1000.0    
 nebbfgs> Energy rose from     -3578.795516     to     -3570.716491     by      8.079025179     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.795516         0.000000000        -3570.716491         0.000000000    
 nebbfgs> Energy rose from     -3578.795516     to     -3578.367717     by     0.4277992702     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.795516         0.000000000        -3578.367717         0.000000000    
 nebbfgs> Energy rose from     -3578.795516     to     -3578.756410     by     0.3910604943E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.795516         0.000000000        -3578.756410         0.000000000    
 nebbfgs> steps:   1753    -170.4186497         36.96179014       47.35%  11.1             0.12059E-04        1000.0    
 nebbfgs> Energy rose from     -3578.791643     to     -3570.663283     by      8.128360087     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.791643         0.000000000        -3570.663283         0.000000000    
 nebbfgs> Energy rose from     -3578.791643     to     -3578.362236     by     0.4294067829     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.791643         0.000000000        -3578.362236         0.000000000    
 nebbfgs> Energy rose from     -3578.791643     to     -3578.752404     by     0.3923912347E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.791643         0.000000000        -3578.752404         0.000000000    
 nebbfgs> steps:   1754    -170.4184646         36.95861994       47.35%  11.1             0.12056E-04        1000.0    
 nebbfgs> Energy rose from     -3578.787756     to     -3570.626811     by      8.160944937     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.787756         0.000000000        -3570.626811         0.000000000    
 nebbfgs> Energy rose from     -3578.787756     to     -3578.357062     by     0.4306939690     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.787756         0.000000000        -3578.357062         0.000000000    
 nebbfgs> Energy rose from     -3578.787756     to     -3578.748404     by     0.3935222137E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.787756         0.000000000        -3578.748404         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1755    -170.4182790         36.95568222       47.34%  11.1             0.12055E-04        1000.0    
 nebbfgs> Energy rose from     -3578.783859     to     -3570.553256     by      8.230602797     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.783859         0.000000000        -3570.553256         0.000000000    
 nebbfgs> Energy rose from     -3578.783859     to     -3578.351150     by     0.4327089939     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.783859         0.000000000        -3578.351150         0.000000000    
 nebbfgs> Energy rose from     -3578.783859     to     -3578.744347     by     0.3951195453E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.783859         0.000000000        -3578.744347         0.000000000    
 nebbfgs> steps:   1756    -170.4180926         36.95271166       47.34%  11.1             0.12051E-04        1000.0    
 nebbfgs> Energy rose from     -3578.779945     to     -3570.532351     by      8.247594635     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.779945         0.000000000        -3570.532351         0.000000000    
 nebbfgs> Energy rose from     -3578.779945     to     -3578.346245     by     0.4337001428     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.779945         0.000000000        -3578.346245         0.000000000    
 nebbfgs> Energy rose from     -3578.779945     to     -3578.740339     by     0.3960670287E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.779945         0.000000000        -3578.740339         0.000000000    
 nebbfgs> steps:   1757    -170.4179058         36.94980102       47.34%  11.1             0.12050E-04        1000.0    
 nebbfgs> Energy rose from     -3578.776023     to     -3570.439387     by      8.336636112     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.776023         0.000000000        -3570.439387         0.000000000    
 nebbfgs> Energy rose from     -3578.776023     to     -3578.339905     by     0.4361179624     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.776023         0.000000000        -3578.339905         0.000000000    
 nebbfgs> Energy rose from     -3578.776023     to     -3578.736229     by     0.3979362762E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.776023         0.000000000        -3578.736229         0.000000000    
 nebbfgs> steps:   1758    -170.4177182         36.94724475       47.34%  11.1             0.12045E-04        1000.0    
 nebbfgs> Energy rose from     -3578.772082     to     -3570.410812     by      8.361269433     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.772082         0.000000000        -3570.410812         0.000000000    
 nebbfgs> Energy rose from     -3578.772082     to     -3578.334815     by     0.4372668602     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.772082         0.000000000        -3578.334815         0.000000000    
 nebbfgs> Energy rose from     -3578.772082     to     -3578.732183     by     0.3989895881E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.772082         0.000000000        -3578.732183         0.000000000    
 nebbfgs> steps:   1759    -170.4175300         36.94446068       47.33%  11.1             0.12044E-04        1000.0    
 nebbfgs> Energy rose from     -3578.768131     to     -3570.352683     by      8.415447909     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.768131         0.000000000        -3570.352683         0.000000000    
 nebbfgs> Energy rose from     -3578.768131     to     -3578.329122     by     0.4390091170     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.768131         0.000000000        -3578.329122         0.000000000    
 nebbfgs> Energy rose from     -3578.768131     to     -3578.728087     by     0.4004315905E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.768131         0.000000000        -3578.728087         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1760    -170.4173412         36.94183533       47.33%  11.1             0.12041E-04        1000.0    
 nebbfgs> Energy rose from     -3578.764165     to     -3570.287892     by      8.476272865     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.764165         0.000000000        -3570.287892         0.000000000    
 nebbfgs> Energy rose from     -3578.764165     to     -3578.323277     by     0.4408878820     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.764165         0.000000000        -3578.323277         0.000000000    
 nebbfgs> Energy rose from     -3578.764165     to     -3578.723969     by     0.4019656188E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.764165         0.000000000        -3578.723969         0.000000000    
 nebbfgs> steps:   1761    -170.4171517         36.93940150       47.33%  11.1             0.12038E-04        1000.0    
 nebbfgs> Energy rose from     -3578.760185     to     -3570.249245     by      8.510939664     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.760185         0.000000000        -3570.249245         0.000000000    
 nebbfgs> Energy rose from     -3578.760185     to     -3578.317932     by     0.4422528800     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.760185         0.000000000        -3578.317932         0.000000000    
 nebbfgs> Energy rose from     -3578.760185     to     -3578.719868     by     0.4031689532E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.760185         0.000000000        -3578.719868         0.000000000    
 nebbfgs> steps:   1762    -170.4169616         36.93691212       47.33%  11.1             0.12036E-04        1000.0    
 nebbfgs> Energy rose from     -3578.756193     to     -3570.184696     by      8.571496188     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.756193         0.000000000        -3570.184696         0.000000000    
 nebbfgs> Energy rose from     -3578.756193     to     -3578.312051     by     0.4441413411     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.756193         0.000000000        -3578.312051         0.000000000    
 nebbfgs> Energy rose from     -3578.756193     to     -3578.715721     by     0.4047185754E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.756193         0.000000000        -3578.715721         0.000000000    
 nebbfgs> steps:   1763    -170.4167707         36.93443182       47.33%  11.1             0.12033E-04        1000.0    
 nebbfgs> Energy rose from     -3578.752185     to     -3570.150373     by      8.601812234     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.752185         0.000000000        -3570.150373         0.000000000    
 nebbfgs> Energy rose from     -3578.752185     to     -3578.306754     by     0.4454315302     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.752185         0.000000000        -3578.306754         0.000000000    
 nebbfgs> Energy rose from     -3578.752185     to     -3578.711597     by     0.4058795445E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.752185         0.000000000        -3578.711597         0.000000000    
 nebbfgs> steps:   1764    -170.4165793         36.93213477       47.32%  11.1             0.12032E-04        1000.0    
 nebbfgs> Energy rose from     -3578.748166     to     -3570.066701     by      8.681464886     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.748166         0.000000000        -3570.066701         0.000000000    
 nebbfgs> Energy rose from     -3578.748166     to     -3578.300451     by     0.4477150120     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.748166         0.000000000        -3578.300451         0.000000000    
 nebbfgs> Energy rose from     -3578.748166     to     -3578.707397     by     0.4076975502E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.748166         0.000000000        -3578.707397         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1765    -170.4163871         36.92992424       47.32%  11.1             0.12028E-04        1000.0    
 nebbfgs> Energy rose from     -3578.744130     to     -3570.036461     by      8.707668941     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.744130         0.000000000        -3570.036461         0.000000000    
 nebbfgs> Energy rose from     -3578.744130     to     -3578.295197     by     0.4489328796     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.744130         0.000000000        -3578.295197         0.000000000    
 nebbfgs> Energy rose from     -3578.744130     to     -3578.703248     by     0.4088166524E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.744130         0.000000000        -3578.703248         0.000000000    
 nebbfgs> steps:   1766    -170.4161944         36.92764274       47.32%  11.1             0.12027E-04        1000.0    
 nebbfgs> Energy rose from     -3578.740082     to     -3569.974739     by      8.765342747     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.740082         0.000000000        -3569.974739         0.000000000    
 nebbfgs> Energy rose from     -3578.740082     to     -3578.289291     by     0.4507913465     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.740082         0.000000000        -3578.289291         0.000000000    
 nebbfgs> Energy rose from     -3578.740082     to     -3578.699046     by     0.4103637002E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.740082         0.000000000        -3578.699046         0.000000000    
 nebbfgs> steps:   1767    -170.4160009         36.92571108       47.32%  11.1             0.12025E-04        1000.0    
 nebbfgs> Energy rose from     -3578.736019     to     -3569.924725     by      8.811293742     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.736019         0.000000000        -3569.924725         0.000000000    
 nebbfgs> Energy rose from     -3578.736019     to     -3578.283605     by     0.4524140352     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.736019         0.000000000        -3578.283605         0.000000000    
 nebbfgs> Energy rose from     -3578.736019     to     -3578.694844     by     0.4117557565E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.736019         0.000000000        -3578.694844         0.000000000    
 nebbfgs> steps:   1768    -170.4158068         36.92354168       47.31%  11.1             0.12023E-04        1000.0    
 nebbfgs> Energy rose from     -3578.731943     to     -3569.878312     by      8.853630199     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.731943         0.000000000        -3569.878312         0.000000000    
 nebbfgs> Energy rose from     -3578.731943     to     -3578.277970     by     0.4539728406     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.731943         0.000000000        -3578.277970         0.000000000    
 nebbfgs> Energy rose from     -3578.731943     to     -3578.690632     by     0.4131100614E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.731943         0.000000000        -3578.690632         0.000000000    
 nebbfgs> steps:   1769    -170.4156120         36.92157659       47.31%  11.1             0.12021E-04        1000.0    
 nebbfgs> Energy rose from     -3578.727853     to     -3569.805119     by      8.922733816     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.727853         0.000000000        -3569.805119         0.000000000    
 nebbfgs> Energy rose from     -3578.727853     to     -3578.271774     by     0.4560783255     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.727853         0.000000000        -3578.271774         0.000000000    
 nebbfgs> Energy rose from     -3578.727853     to     -3578.686370     by     0.4148323700E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.727853         0.000000000        -3578.686370         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1770    -170.4154165         36.91980411       47.31%  11.1             0.12018E-04        1000.0    
 nebbfgs> Energy rose from     -3578.723746     to     -3569.778339     by      8.945406586     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.723746         0.000000000        -3569.778339         0.000000000    
 nebbfgs> Energy rose from     -3578.723746     to     -3578.266499     by     0.4572471162     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.723746         0.000000000        -3578.266499         0.000000000    
 nebbfgs> Energy rose from     -3578.723746     to     -3578.682153     by     0.4159311816E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.723746         0.000000000        -3578.682153         0.000000000    
 nebbfgs> steps:   1771    -170.4152204         36.91788159       47.31%  11.1             0.12017E-04        1000.0    
 nebbfgs> Energy rose from     -3578.719628     to     -3569.702139     by      9.017489678     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.719628         0.000000000        -3569.702139         0.000000000    
 nebbfgs> Energy rose from     -3578.719628     to     -3578.260197     by     0.4594312124     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.719628         0.000000000        -3578.260197         0.000000000    
 nebbfgs> Energy rose from     -3578.719628     to     -3578.677857     by     0.4177170390E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.719628         0.000000000        -3578.677857         0.000000000    
 nebbfgs> steps:   1772    -170.4150235         36.91626773       47.30%  11.1             0.12014E-04        1000.0    
 nebbfgs> Energy rose from     -3578.715493     to     -3569.660718     by      9.054775639     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.715493         0.000000000        -3569.660718         0.000000000    
 nebbfgs> Energy rose from     -3578.715493     to     -3578.254588     by     0.4609053263     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.715493         0.000000000        -3578.254588         0.000000000    
 nebbfgs> Energy rose from     -3578.715493     to     -3578.673591     by     0.4190254769E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.715493         0.000000000        -3578.673591         0.000000000    
 nebbfgs> steps:   1773    -170.4148260         36.91446546       47.30%  11.1             0.12013E-04        1000.0    
 nebbfgs> Energy rose from     -3578.711345     to     -3569.610702     by      9.100643110     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.711345         0.000000000        -3569.610702         0.000000000    
 nebbfgs> Energy rose from     -3578.711345     to     -3578.248783     by     0.4625622929     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.711345         0.000000000        -3578.248783         0.000000000    
 nebbfgs> Energy rose from     -3578.711345     to     -3578.669299     by     0.4204615447E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.711345         0.000000000        -3578.669299         0.000000000    
 nebbfgs> steps:   1774    -170.4146278         36.91287931       47.30%  11.1             0.12011E-04        1000.0    
 nebbfgs> Energy rose from     -3578.707183     to     -3569.539696     by      9.167487264     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.707183         0.000000000        -3569.539696         0.000000000    
 nebbfgs> Energy rose from     -3578.707183     to     -3578.242531     by     0.4646522225     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.707183         0.000000000        -3578.242531         0.000000000    
 nebbfgs> Energy rose from     -3578.707183     to     -3578.664964     by     0.4221932276E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.707183         0.000000000        -3578.664964         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1775    -170.4144288         36.91130803       47.30%  11.1             0.12009E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1775"
 nebbfgs> Energy rose from     -3578.703004     to     -3569.513858     by      9.189146248     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.703004         0.000000000        -3569.513858         0.000000000    
 nebbfgs> Energy rose from     -3578.703004     to     -3578.237181     by     0.4658228202     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.703004         0.000000000        -3578.237181         0.000000000    
 nebbfgs> Energy rose from     -3578.703004     to     -3578.660674     by     0.4233050470E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.703004         0.000000000        -3578.660674         0.000000000    
 nebbfgs> steps:   1776    -170.4142292         36.90977038       47.30%  11.1             0.12008E-04        1000.0    
 nebbfgs> Energy rose from     -3578.698814     to     -3569.408677     by      9.290137089     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.698814         0.000000000        -3569.408677         0.000000000    
 nebbfgs> Energy rose from     -3578.698814     to     -3578.230179     by     0.4686351760     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.698814         0.000000000        -3578.230179         0.000000000    
 nebbfgs> Energy rose from     -3578.698814     to     -3578.656260     by     0.4255411727E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.698814         0.000000000        -3578.656260         0.000000000    
 nebbfgs> steps:   1777    -170.4140287         36.90854084       47.29%  11.1             0.12004E-04        1000.0    
 nebbfgs> Energy rose from     -3578.694602     to     -3569.385715     by      9.308887135     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.694602         0.000000000        -3569.385715         0.000000000    
 nebbfgs> Energy rose from     -3578.694602     to     -3578.224848     by     0.4697535495     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.694602         0.000000000        -3578.224848         0.000000000    
 nebbfgs> Energy rose from     -3578.694602     to     -3578.651940     by     0.4266213384E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.694602         0.000000000        -3578.651940         0.000000000    
 nebbfgs> steps:   1778    -170.4138276         36.90713513       47.29%  11.1             0.12004E-04        1000.0    
 nebbfgs> Energy rose from     -3578.690379     to     -3569.322975     by      9.367404074     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.690379         0.000000000        -3569.322975         0.000000000    
 nebbfgs> Energy rose from     -3578.690379     to     -3578.218680     by     0.4716993450     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.690379         0.000000000        -3578.218680         0.000000000    
 nebbfgs> Energy rose from     -3578.690379     to     -3578.647552     by     0.4282716059E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.690379         0.000000000        -3578.647552         0.000000000    
 nebbfgs> steps:   1779    -170.4136257         36.90590671       47.29%  11.1             0.12002E-04        1000.0    
 nebbfgs> Energy rose from     -3578.686140     to     -3569.272057     by      9.414082946     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.686140         0.000000000        -3569.272057         0.000000000    
 nebbfgs> Energy rose from     -3578.686140     to     -3578.212739     by     0.4734014223     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.686140         0.000000000        -3578.212739         0.000000000    
 nebbfgs> Energy rose from     -3578.686140     to     -3578.643165     by     0.4297559282E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.686140         0.000000000        -3578.643165         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1780    -170.4134232         36.90468185       47.29%  11.1             0.12000E-04        1000.0    
 nebbfgs> Energy rose from     -3578.681887     to     -3569.228348     by      9.453538448     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.681887         0.000000000        -3569.228348         0.000000000    
 nebbfgs> Energy rose from     -3578.681887     to     -3578.206926     by     0.4749605952     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.681887         0.000000000        -3578.206926         0.000000000    
 nebbfgs> Energy rose from     -3578.681887     to     -3578.638772     by     0.4311454759E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.681887         0.000000000        -3578.638772         0.000000000    
 nebbfgs> steps:   1781    -170.4132200         36.90358273       47.28%  11.1             0.11999E-04        1000.0    
 nebbfgs> Energy rose from     -3578.677619     to     -3569.168034     by      9.509585814     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.677619         0.000000000        -3569.168034         0.000000000    
 nebbfgs> Energy rose from     -3578.677619     to     -3578.200751     by     0.4768685222     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.677619         0.000000000        -3578.200751         0.000000000    
 nebbfgs> Energy rose from     -3578.677619     to     -3578.634342     by     0.4327781386E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.677619         0.000000000        -3578.634342         0.000000000    
 nebbfgs> steps:   1782    -170.4130160         36.90238491       47.28%  11.1             0.11997E-04        1000.0    
 nebbfgs> Energy rose from     -3578.673336     to     -3569.136982     by      9.536353936     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.673336         0.000000000        -3569.136982         0.000000000    
 nebbfgs> Energy rose from     -3578.673336     to     -3578.195163     by     0.4781728327     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.673336         0.000000000        -3578.195163         0.000000000    
 nebbfgs> Energy rose from     -3578.673336     to     -3578.629937     by     0.4339963471E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.673336         0.000000000        -3578.629937         0.000000000    
 nebbfgs> steps:   1783    -170.4128115         36.90135822       47.28%  11.1             0.11996E-04        1000.0    
 nebbfgs> Energy rose from     -3578.669041     to     -3569.046157     by      9.622883615     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.669041         0.000000000        -3569.046157         0.000000000    
 nebbfgs> Energy rose from     -3578.669041     to     -3578.188310     by     0.4807302551     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.669041         0.000000000        -3578.188310         0.000000000    
 nebbfgs> Energy rose from     -3578.669041     to     -3578.625432     by     0.4360878401E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.669041         0.000000000        -3578.625432         0.000000000    
 nebbfgs> steps:   1784    -170.4126059         36.90051882       47.28%  11.1             0.11993E-04        1000.0    
 nebbfgs> Energy rose from     -3578.664725     to     -3569.029145     by      9.635579641     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.664725         0.000000000        -3569.029145         0.000000000    
 nebbfgs> Energy rose from     -3578.664725     to     -3578.182977     by     0.4817473838     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.664725         0.000000000        -3578.182977         0.000000000    
 nebbfgs> Energy rose from     -3578.664725     to     -3578.621014     by     0.4371100296E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.664725         0.000000000        -3578.621014         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1785    -170.4123999         36.89955725       47.28%  11.1             0.11993E-04        1000.0    
 nebbfgs> Energy rose from     -3578.660399     to     -3568.963661     by      9.696738098     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.660399         0.000000000        -3568.963661         0.000000000    
 nebbfgs> Energy rose from     -3578.660399     to     -3578.176611     by     0.4837876353     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.660399         0.000000000        -3578.176611         0.000000000    
 nebbfgs> Energy rose from     -3578.660399     to     -3578.616514     by     0.4388494424E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.660399         0.000000000        -3578.616514         0.000000000    
 nebbfgs> steps:   1786    -170.4121931         36.89883696       47.27%  11.1             0.11991E-04        1000.0    
 nebbfgs> Energy rose from     -3578.656056     to     -3568.921247     by      9.734808712     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.656056         0.000000000        -3568.921247         0.000000000    
 nebbfgs> Energy rose from     -3578.656056     to     -3578.170716     by     0.4853391381     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.656056         0.000000000        -3578.170716         0.000000000    
 nebbfgs> Energy rose from     -3578.656056     to     -3578.612031     by     0.4402462939E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.656056         0.000000000        -3578.612031         0.000000000    
 nebbfgs> steps:   1787    -170.4119856         36.89798406       47.27%  11.1             0.11990E-04        1000.0    
 nebbfgs> Energy rose from     -3578.651699     to     -3568.879871     by      9.771827704     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.651699         0.000000000        -3568.879871         0.000000000    
 nebbfgs> Energy rose from     -3578.651699     to     -3578.164823     by     0.4868757795     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.651699         0.000000000        -3578.164823         0.000000000    
 nebbfgs> Energy rose from     -3578.651699     to     -3578.607535     by     0.4416362483E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.651699         0.000000000        -3578.607535         0.000000000    
 nebbfgs> steps:   1788    -170.4117775         36.89730775       47.27%  11.1             0.11989E-04        1000.0    
 nebbfgs> Energy rose from     -3578.647328     to     -3568.819873     by      9.827454982     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.647328         0.000000000        -3568.819873         0.000000000    
 nebbfgs> Energy rose from     -3578.647328     to     -3578.158519     by     0.4888086306     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.647328         0.000000000        -3578.158519         0.000000000    
 nebbfgs> Energy rose from     -3578.647328     to     -3578.602997     by     0.4433066377E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.647328         0.000000000        -3578.602997         0.000000000    
 nebbfgs> steps:   1789    -170.4115686         36.89653610       47.27%  11.1             0.11987E-04        1000.0    
 nebbfgs> Energy rose from     -3578.642941     to     -3568.796338     by      9.846602271     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.642941         0.000000000        -3568.796338         0.000000000    
 nebbfgs> Energy rose from     -3578.642941     to     -3578.152967     by     0.4899738906     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.642941         0.000000000        -3578.152967         0.000000000    
 nebbfgs> Energy rose from     -3578.642941     to     -3578.598497     by     0.4444385026E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.642941         0.000000000        -3578.598497         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1790    -170.4113591         36.89591961       47.26%  11.1             0.11987E-04        1000.0    
 nebbfgs> Energy rose from     -3578.638542     to     -3568.724284     by      9.914258327     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.638542         0.000000000        -3568.724284         0.000000000    
 nebbfgs> Energy rose from     -3578.638542     to     -3578.146368     by     0.4921737054     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.638542         0.000000000        -3578.146368         0.000000000    
 nebbfgs> Energy rose from     -3578.638542     to     -3578.593912     by     0.4463043563E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.638542         0.000000000        -3578.593912         0.000000000    
 nebbfgs> steps:   1791    -170.4111488         36.89533109       47.26%  11.1             0.11984E-04        1000.0    
 nebbfgs> Energy rose from     -3578.634125     to     -3568.697870     by      9.936254990     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.634125         0.000000000        -3568.697870         0.000000000    
 nebbfgs> Energy rose from     -3578.634125     to     -3578.140721     by     0.4934039825     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.634125         0.000000000        -3578.140721         0.000000000    
 nebbfgs> Energy rose from     -3578.634125     to     -3578.589377     by     0.4474844230E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.634125         0.000000000        -3578.589377         0.000000000    
 nebbfgs> steps:   1792    -170.4109379         36.89480542       47.26%  11.1             0.11984E-04        1000.0    
 nebbfgs> Energy rose from     -3578.629697     to     -3568.643351     by      9.986345895     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.629697         0.000000000        -3568.643351         0.000000000    
 nebbfgs> Energy rose from     -3578.629697     to     -3578.134459     by     0.4952371990     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.629697         0.000000000        -3578.134459         0.000000000    
 nebbfgs> Energy rose from     -3578.629697     to     -3578.584787     by     0.4490947756E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.629697         0.000000000        -3578.584787         0.000000000    
 nebbfgs> steps:   1793    -170.4107263         36.89439934       47.26%  11.1             0.11982E-04        1000.0    
 nebbfgs> Energy rose from     -3578.625252     to     -3568.612484     by      10.01276815     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.625252         0.000000000        -3568.612484         0.000000000    
 nebbfgs> Energy rose from     -3578.625252     to     -3578.128686     by     0.4965658555     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.625252         0.000000000        -3578.128686         0.000000000    
 nebbfgs> Energy rose from     -3578.625252     to     -3578.580218     by     0.4503468652E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.625252         0.000000000        -3578.580218         0.000000000    
 nebbfgs> steps:   1794    -170.4105141         36.89395802       47.25%  11.1             0.11982E-04        1000.0    
 nebbfgs> Energy rose from     -3578.620795     to     -3568.569397     by      10.05139817     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.620795         0.000000000        -3568.569397         0.000000000    
 nebbfgs> Energy rose from     -3578.620795     to     -3578.122636     by     0.4981592355     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.620795         0.000000000        -3578.122636         0.000000000    
 nebbfgs> Energy rose from     -3578.620795     to     -3578.575616     by     0.4517893341E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.620795         0.000000000        -3578.575616         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1795    -170.4103011         36.89360276       47.25%  11.1             0.11981E-04        1000.0    
 nebbfgs> Energy rose from     -3578.616324     to     -3568.536674     by      10.07965037     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.616324         0.000000000        -3568.536674         0.000000000    
 nebbfgs> Energy rose from     -3578.616324     to     -3578.116792     by     0.4995322598     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.616324         0.000000000        -3578.116792         0.000000000    
 nebbfgs> Energy rose from     -3578.616324     to     -3578.571017     by     0.4530756006E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.616324         0.000000000        -3578.571017         0.000000000    
 nebbfgs> steps:   1796    -170.4100876         36.89332388       47.25%  11.1             0.11980E-04        1000.0    
 nebbfgs> Energy rose from     -3578.611840     to     -3568.494014     by      10.11782614     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.611840         0.000000000        -3568.494014         0.000000000    
 nebbfgs> Energy rose from     -3578.611840     to     -3578.110721     by     0.5011194979     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.611840         0.000000000        -3578.110721         0.000000000    
 nebbfgs> Energy rose from     -3578.611840     to     -3578.566389     by     0.4545159290E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.611840         0.000000000        -3578.566389         0.000000000    
 nebbfgs> steps:   1797    -170.4098734         36.89293625       47.25%  11.1             0.11979E-04        1000.0    
 nebbfgs> Energy rose from     -3578.607342     to     -3568.467305     by      10.14003655     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.607342         0.000000000        -3568.467305         0.000000000    
 nebbfgs> Energy rose from     -3578.607342     to     -3578.104975     by     0.5023665970     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.607342         0.000000000        -3578.104975         0.000000000    
 nebbfgs> Energy rose from     -3578.607342     to     -3578.561771     by     0.4557139443E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.607342         0.000000000        -3578.561771         0.000000000    
 nebbfgs> steps:   1798    -170.4096587         36.89270917       47.25%  11.1             0.11978E-04        1000.0    
 nebbfgs> Energy rose from     -3578.602832     to     -3568.418515     by      10.18431676     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.602832         0.000000000        -3568.418515         0.000000000    
 nebbfgs> Energy rose from     -3578.602832     to     -3578.098740     by     0.5040916376     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.602832         0.000000000        -3578.098740         0.000000000    
 nebbfgs> Energy rose from     -3578.602832     to     -3578.557106     by     0.4572565868E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.602832         0.000000000        -3578.557106         0.000000000    
 nebbfgs> steps:   1799    -170.4094432         36.89246599       47.24%  11.1             0.11977E-04        1000.0    
 nebbfgs> Energy rose from     -3578.598306     to     -3568.393631     by      10.20467582     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.598306         0.000000000        -3568.393631         0.000000000    
 nebbfgs> Energy rose from     -3578.598306     to     -3578.093005     by     0.5053014077     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.598306         0.000000000        -3578.093005         0.000000000    
 nebbfgs> Energy rose from     -3578.598306     to     -3578.552463     by     0.4584291110E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.598306         0.000000000        -3578.552463         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1800    -170.4092271         36.89229802       47.24%  11.1             0.11977E-04        1000.0    
 rwg> NEB coordinates were saved to xyz file "neb.1800.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1800"
 nebbfgs> Energy rose from     -3578.593769     to     -3568.351680     by      10.24208878     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.593769         0.000000000        -3568.351680         0.000000000    
 nebbfgs> Energy rose from     -3578.593769     to     -3578.086886     by     0.5068831513     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.593769         0.000000000        -3578.086886         0.000000000    
 nebbfgs> Energy rose from     -3578.593769     to     -3578.547782     by     0.4598713358E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.593769         0.000000000        -3578.547782         0.000000000    
 nebbfgs> steps:   1801    -170.4090104         36.89214179       47.24%  11.1             0.11976E-04        1000.0    
 nebbfgs> Energy rose from     -3578.589218     to     -3568.324244     by      10.26497420     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.589218         0.000000000        -3568.324244         0.000000000    
 nebbfgs> Energy rose from     -3578.589218     to     -3578.081067     by     0.5081509134     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.589218         0.000000000        -3578.081067         0.000000000    
 nebbfgs> Energy rose from     -3578.589218     to     -3578.543109     by     0.4610872564E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.589218         0.000000000        -3578.543109         0.000000000    
 nebbfgs> steps:   1802    -170.4087931         36.89205826       47.24%  11.1             0.11975E-04        1000.0    
 nebbfgs> Energy rose from     -3578.584654     to     -3568.282651     by      10.30200326     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.584654         0.000000000        -3568.282651         0.000000000    
 nebbfgs> Energy rose from     -3578.584654     to     -3578.074927     by     0.5097273033     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.584654         0.000000000        -3578.074927         0.000000000    
 nebbfgs> Energy rose from     -3578.584654     to     -3578.538402     by     0.4625274000E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.584654         0.000000000        -3578.538402         0.000000000    
 nebbfgs> steps:   1803    -170.4085751         36.89198663       47.23%  11.1             0.11974E-04        1000.0    
 nebbfgs> Energy rose from     -3578.580077     to     -3568.256658     by      10.32341821     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.580077         0.000000000        -3568.256658         0.000000000    
 nebbfgs> Energy rose from     -3578.580077     to     -3578.069111     by     0.5109659163     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.580077         0.000000000        -3578.069111         0.000000000    
 nebbfgs> Energy rose from     -3578.580077     to     -3578.533704     by     0.4637235960E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.580077         0.000000000        -3578.533704         0.000000000    
 nebbfgs> steps:   1804    -170.4083565         36.89195805       47.23%  11.1             0.11974E-04        1000.0    
 nebbfgs> Energy rose from     -3578.575487     to     -3568.218660     by      10.35682736     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.575487         0.000000000        -3568.218660         0.000000000    
 nebbfgs> Energy rose from     -3578.575487     to     -3578.063019     by     0.5124678856     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.575487         0.000000000        -3578.063019         0.000000000    
 nebbfgs> Energy rose from     -3578.575487     to     -3578.528976     by     0.4651120266E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.575487         0.000000000        -3578.528976         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1805    -170.4081373         36.89199471       47.23%  11.1             0.11973E-04        1000.0    
 nebbfgs> Energy rose from     -3578.570883     to     -3568.190827     by      10.38005699     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.570883         0.000000000        -3568.190827         0.000000000    
 nebbfgs> Energy rose from     -3578.570883     to     -3578.057135     by     0.5137483333     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.570883         0.000000000        -3578.057135         0.000000000    
 nebbfgs> Energy rose from     -3578.570883     to     -3578.524250     by     0.4663397967E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.570883         0.000000000        -3578.524250         0.000000000    
 nebbfgs> steps:   1806    -170.4079175         36.89202067       47.23%  11.1             0.11973E-04        1000.0    
 nebbfgs> Energy rose from     -3578.566268     to     -3568.156476     by      10.40979169     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.566268         0.000000000        -3568.156476         0.000000000    
 nebbfgs> Energy rose from     -3578.566268     to     -3578.051095     by     0.5151726662     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.566268         0.000000000        -3578.051095         0.000000000    
 nebbfgs> Energy rose from     -3578.566268     to     -3578.519500     by     0.4676731487E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.566268         0.000000000        -3578.519500         0.000000000    
 nebbfgs> steps:   1807    -170.4076971         36.89211262       47.22%  11.1             0.11972E-04        1000.0    
 nebbfgs> Energy rose from     -3578.561639     to     -3568.128690     by      10.43294839     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.561639         0.000000000        -3568.128690         0.000000000    
 nebbfgs> Energy rose from     -3578.561639     to     -3578.045185     by     0.5164538315     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.561639         0.000000000        -3578.045185         0.000000000    
 nebbfgs> Energy rose from     -3578.561639     to     -3578.514749     by     0.4689025641E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.561639         0.000000000        -3578.514749         0.000000000    
 nebbfgs> steps:   1808    -170.4074761         36.89223328       47.22%  11.1             0.11971E-04        1000.0    
 nebbfgs> Energy rose from     -3578.556998     to     -3568.095928     by      10.46107020     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.556998         0.000000000        -3568.095928         0.000000000    
 nebbfgs> Energy rose from     -3578.556998     to     -3578.039153     by     0.5178447455     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.556998         0.000000000        -3578.039153         0.000000000    
 nebbfgs> Energy rose from     -3578.556998     to     -3578.509976     by     0.4702126636E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.556998         0.000000000        -3578.509976         0.000000000    
 nebbfgs> steps:   1809    -170.4072545         36.89233234       47.22%  11.1             0.11971E-04        1000.0    
 nebbfgs> Energy rose from     -3578.552344     to     -3568.070444     by      10.48189944     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.552344         0.000000000        -3568.070444         0.000000000    
 nebbfgs> Energy rose from     -3578.552344     to     -3578.033267     by     0.5190768243     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.552344         0.000000000        -3578.033267         0.000000000    
 nebbfgs> Energy rose from     -3578.552344     to     -3578.505203     by     0.4714071383E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.552344         0.000000000        -3578.505203         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1810    -170.4070323         36.89250992       47.22%  11.1             0.11970E-04        1000.0    
 nebbfgs> Energy rose from     -3578.547677     to     -3568.036665     by      10.51101196     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.547677         0.000000000        -3568.036665         0.000000000    
 nebbfgs> Energy rose from     -3578.547677     to     -3578.027185     by     0.5204923241     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.547677         0.000000000        -3578.027185         0.000000000    
 nebbfgs> Energy rose from     -3578.547677     to     -3578.500404     by     0.4727367082E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.547677         0.000000000        -3578.500404         0.000000000    
 nebbfgs> steps:   1811    -170.4068094         36.89268215       47.21%  11.1             0.11970E-04        1000.0    
 nebbfgs> Energy rose from     -3578.542998     to     -3568.011062     by      10.53193625     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.542998         0.000000000        -3568.011062         0.000000000    
 nebbfgs> Energy rose from     -3578.542998     to     -3578.021270     by     0.5217281322     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.542998         0.000000000        -3578.021270         0.000000000    
 nebbfgs> Energy rose from     -3578.542998     to     -3578.495605     by     0.4739347436E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.542998         0.000000000        -3578.495605         0.000000000    
 nebbfgs> steps:   1812    -170.4065860         36.89289429       47.21%  11.1             0.11969E-04        1000.0    
 nebbfgs> Energy rose from     -3578.538307     to     -3567.978943     by      10.55936335     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.538307         0.000000000        -3567.978943         0.000000000    
 nebbfgs> Energy rose from     -3578.538307     to     -3578.015198     by     0.5231087938     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.538307         0.000000000        -3578.015198         0.000000000    
 nebbfgs> Energy rose from     -3578.538307     to     -3578.490783     by     0.4752399088E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.538307         0.000000000        -3578.490783         0.000000000    
 nebbfgs> steps:   1813    -170.4063620         36.89313809       47.21%  11.1             0.11969E-04        1000.0    
 nebbfgs> Energy rose from     -3578.533603     to     -3567.953172     by      10.58043079     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.533603         0.000000000        -3567.953172         0.000000000    
 nebbfgs> Energy rose from     -3578.533603     to     -3578.009253     by     0.5243494101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.533603         0.000000000        -3578.009253         0.000000000    
 nebbfgs> Energy rose from     -3578.533603     to     -3578.485958     by     0.4764423013E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.533603         0.000000000        -3578.485958         0.000000000    
 nebbfgs> steps:   1814    -170.4061374         36.89340016       47.21%  11.1             0.11968E-04        1000.0    
 nebbfgs> Energy rose from     -3578.528886     to     -3567.921843     by      10.60704341     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.528886         0.000000000        -3567.921843         0.000000000    
 nebbfgs> Energy rose from     -3578.528886     to     -3578.003172     by     0.5257139441     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.528886         0.000000000        -3578.003172         0.000000000    
 nebbfgs> Energy rose from     -3578.528886     to     -3578.481113     by     0.4777366050E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.528886         0.000000000        -3578.481113         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1815    -170.4059122         36.89369502       47.20%  11.1             0.11968E-04        1000.0    
 nebbfgs> Energy rose from     -3578.524157     to     -3567.896237     by      10.62792030     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.524157         0.000000000        -3567.896237         0.000000000    
 nebbfgs> Energy rose from     -3578.524157     to     -3577.997205     by     0.5269518894     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.524157         0.000000000        -3577.997205         0.000000000    
 nebbfgs> Energy rose from     -3578.524157     to     -3578.476263     by     0.4789377672E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.524157         0.000000000        -3578.476263         0.000000000    
 nebbfgs> steps:   1816    -170.4056865         36.89400958       47.20%  11.1             0.11968E-04        1000.0    
 nebbfgs> Energy rose from     -3578.519416     to     -3567.866223     by      10.65319263     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.519416         0.000000000        -3567.866223         0.000000000    
 nebbfgs> Energy rose from     -3578.519416     to     -3577.991128     by     0.5282882594     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.519416         0.000000000        -3577.991128         0.000000000    
 nebbfgs> Energy rose from     -3578.519416     to     -3578.471395     by     0.4802121221E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.519416         0.000000000        -3578.471395         0.000000000    
 nebbfgs> steps:   1817    -170.4054601         36.89434902       47.20%  11.1             0.11967E-04        1000.0    
 nebbfgs> Energy rose from     -3578.514662     to     -3567.841058     by      10.67360402     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.514662         0.000000000        -3567.841058         0.000000000    
 nebbfgs> Energy rose from     -3578.514662     to     -3577.985145     by     0.5295172054     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.514662         0.000000000        -3577.985145         0.000000000    
 nebbfgs> Energy rose from     -3578.514662     to     -3578.466522     by     0.4814072912E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.514662         0.000000000        -3578.466522         0.000000000    
 nebbfgs> steps:   1818    -170.4052332         36.89470949       47.20%  11.1             0.11967E-04        1000.0    
 nebbfgs> Energy rose from     -3578.509897     to     -3567.811561     by      10.69833531     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.509897         0.000000000        -3567.811561         0.000000000    
 nebbfgs> Energy rose from     -3578.509897     to     -3577.979053     by     0.5308432454     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.509897         0.000000000        -3577.979053         0.000000000    
 nebbfgs> Energy rose from     -3578.509897     to     -3578.461629     by     0.4826748879E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.509897         0.000000000        -3578.461629         0.000000000    
 nebbfgs> steps:   1819    -170.4050056         36.89509269       47.20%  11.1             0.11966E-04        1000.0    
 nebbfgs> Energy rose from     -3578.505118     to     -3567.786046     by      10.71907223     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.505118         0.000000000        -3567.786046         0.000000000    
 nebbfgs> Energy rose from     -3578.505118     to     -3577.973038     by     0.5320807406     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.505118         0.000000000        -3577.973038         0.000000000    
 nebbfgs> Energy rose from     -3578.505118     to     -3578.456731     by     0.4838770257E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.505118         0.000000000        -3578.456731         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1820    -170.4047775         36.89549727       47.19%  11.1             0.11966E-04        1000.0    
 nebbfgs> Energy rose from     -3578.500328     to     -3567.757201     by      10.74312689     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.500328         0.000000000        -3567.757201         0.000000000    
 nebbfgs> Energy rose from     -3578.500328     to     -3577.966935     by     0.5333930484     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.500328         0.000000000        -3577.966935         0.000000000    
 nebbfgs> Energy rose from     -3578.500328     to     -3578.451814     by     0.4851351427E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.500328         0.000000000        -3578.451814         0.000000000    
 nebbfgs> steps:   1821    -170.4045488         36.89592316       47.19%  11.1             0.11965E-04        1000.0    
 nebbfgs> Energy rose from     -3578.495525     to     -3567.732379     by      10.76314630     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.495525         0.000000000        -3567.732379         0.000000000    
 nebbfgs> Energy rose from     -3578.495525     to     -3577.960910     by     0.5346155675     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.495525         0.000000000        -3577.960910         0.000000000    
 nebbfgs> Energy rose from     -3578.495525     to     -3578.446892     by     0.4863266660E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.495525         0.000000000        -3578.446892         0.000000000    
 nebbfgs> steps:   1822    -170.4043195         36.89636712       47.19%  11.1             0.11965E-04        1000.0    
 nebbfgs> Energy rose from     -3578.490710     to     -3567.704459     by      10.78625123     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.490710         0.000000000        -3567.704459         0.000000000    
 nebbfgs> Energy rose from     -3578.490710     to     -3577.954803     by     0.5359078412     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.490710         0.000000000        -3577.954803         0.000000000    
 nebbfgs> Energy rose from     -3578.490710     to     -3578.441953     by     0.4875705061E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.490710         0.000000000        -3578.441953         0.000000000    
 nebbfgs> steps:   1823    -170.4040897         36.89683399       47.19%  11.1             0.11965E-04        1000.0    
 nebbfgs> Energy rose from     -3578.485883     to     -3567.679860     by      10.80602310     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.485883         0.000000000        -3567.679860         0.000000000    
 nebbfgs> Energy rose from     -3578.485883     to     -3577.948757     by     0.5371257933     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.485883         0.000000000        -3577.948757         0.000000000    
 nebbfgs> Energy rose from     -3578.485883     to     -3578.437007     by     0.4887591095E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.485883         0.000000000        -3578.437007         0.000000000    
 nebbfgs> steps:   1824    -170.4038593         36.89731377       47.18%  11.1             0.11964E-04        1000.0    
 nebbfgs> Energy rose from     -3578.481044     to     -3567.652303     by      10.82874180     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.481044         0.000000000        -3567.652303         0.000000000    
 nebbfgs> Energy rose from     -3578.481044     to     -3577.942634     by     0.5384105677     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.481044         0.000000000        -3577.942634         0.000000000    
 nebbfgs> Energy rose from     -3578.481044     to     -3578.432045     by     0.4899979548E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.481044         0.000000000        -3578.432045         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1825    -170.4036282         36.89781929       47.18%  11.1             0.11964E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1825"
 nebbfgs> Energy rose from     -3578.476193     to     -3567.627573     by      10.84861978     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.476193         0.000000000        -3567.627573         0.000000000    
 nebbfgs> Energy rose from     -3578.476193     to     -3577.936561     by     0.5396318254     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.476193         0.000000000        -3577.936561         0.000000000    
 nebbfgs> Energy rose from     -3578.476193     to     -3578.427074     by     0.4911894798E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.476193         0.000000000        -3578.427074         0.000000000    
 nebbfgs> steps:   1826    -170.4033967         36.89833490       47.18%  11.1             0.11964E-04        1000.0    
 nebbfgs> Energy rose from     -3578.471330     to     -3567.600593     by      10.87073650     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.471330         0.000000000        -3567.600593         0.000000000    
 nebbfgs> Energy rose from     -3578.471330     to     -3577.930426     by     0.5409040355     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.471330         0.000000000        -3577.930426         0.000000000    
 nebbfgs> Energy rose from     -3578.471330     to     -3578.422088     by     0.4924194389E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.471330         0.000000000        -3578.422088         0.000000000    
 nebbfgs> steps:   1827    -170.4031645         36.89887598       47.18%  11.1             0.11963E-04        1000.0    
 nebbfgs> Energy rose from     -3578.466454     to     -3567.576170     by      10.89028431     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.466454         0.000000000        -3567.576170         0.000000000    
 nebbfgs> Energy rose from     -3578.466454     to     -3577.924336     by     0.5421186661     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.466454         0.000000000        -3577.924336         0.000000000    
 nebbfgs> Energy rose from     -3578.466454     to     -3578.417094     by     0.4936064002E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.466454         0.000000000        -3578.417094         0.000000000    
 nebbfgs> steps:   1828    -170.4029318         36.89942549       47.17%  11.1             0.11963E-04        1000.0    
 nebbfgs> Energy rose from     -3578.461567     to     -3567.549737     by      10.91182958     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.461567         0.000000000        -3567.549737         0.000000000    
 nebbfgs> Energy rose from     -3578.461567     to     -3577.918188     by     0.5433788688     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.461567         0.000000000        -3577.918188         0.000000000    
 nebbfgs> Energy rose from     -3578.461567     to     -3578.412084     by     0.4948278186E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.461567         0.000000000        -3578.412084         0.000000000    
 nebbfgs> steps:   1829    -170.4026984         36.89999931       47.17%  11.1             0.11963E-04        1000.0    
 nebbfgs> Energy rose from     -3578.456667     to     -3567.525410     by      10.93125763     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.456667         0.000000000        -3567.525410         0.000000000    
 nebbfgs> Energy rose from     -3578.456667     to     -3577.912076     by     0.5445915310     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.456667         0.000000000        -3577.912076         0.000000000    
 nebbfgs> Energy rose from     -3578.456667     to     -3578.407066     by     0.4960136654E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.456667         0.000000000        -3578.407066         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1830    -170.4024646         36.90058080       47.17%  11.1             0.11962E-04        1000.0    
 nebbfgs> Energy rose from     -3578.451756     to     -3567.499302     by      10.95245439     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.451756         0.000000000        -3567.499302         0.000000000    
 nebbfgs> Energy rose from     -3578.451756     to     -3577.905911     by     0.5458446523     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.451756         0.000000000        -3577.905911         0.000000000    
 nebbfgs> Energy rose from     -3578.451756     to     -3578.402033     by     0.4972301781E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.451756         0.000000000        -3578.402033         0.000000000    
 nebbfgs> steps:   1831    -170.4022301         36.90118595       47.17%  11.1             0.11962E-04        1000.0    
 nebbfgs> Energy rose from     -3578.446833     to     -3567.475080     by      10.97175295     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.446833         0.000000000        -3567.475080         0.000000000    
 nebbfgs> Energy rose from     -3578.446833     to     -3577.899778     by     0.5470550423     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.446833         0.000000000        -3577.899778         0.000000000    
 nebbfgs> Energy rose from     -3578.446833     to     -3578.396991     by     0.4984146424E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.446833         0.000000000        -3578.396991         0.000000000    
 nebbfgs> steps:   1832    -170.4019951         36.90179755       47.16%  11.1             0.11962E-04        1000.0    
 nebbfgs> Energy rose from     -3578.441897     to     -3567.449363     by      10.99253464     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.441897         0.000000000        -3567.449363         0.000000000    
 nebbfgs> Energy rose from     -3578.441897     to     -3577.893598     by     0.5482994558     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.441897         0.000000000        -3577.893598         0.000000000    
 nebbfgs> Energy rose from     -3578.441897     to     -3578.391935     by     0.4996249642E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.441897         0.000000000        -3578.391935         0.000000000    
 nebbfgs> steps:   1833    -170.4017595         36.90243247       47.16%  11.1             0.11962E-04        1000.0    
 nebbfgs> Energy rose from     -3578.436950     to     -3567.425326     by      11.01162420     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.436950         0.000000000        -3567.425326         0.000000000    
 nebbfgs> Energy rose from     -3578.436950     to     -3577.887444     by     0.5495056860     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.436950         0.000000000        -3577.887444         0.000000000    
 nebbfgs> Energy rose from     -3578.436950     to     -3578.386869     by     0.5008065835E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.436950         0.000000000        -3578.386869         0.000000000    
 nebbfgs> steps:   1834    -170.4015234         36.90307222       47.16%  11.1             0.11961E-04        1000.0    
 nebbfgs> Energy rose from     -3578.431991     to     -3567.399931     by      11.03205955     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.431991         0.000000000        -3567.399931         0.000000000    
 nebbfgs> Energy rose from     -3578.431991     to     -3577.881248     by     0.5507428536     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.431991         0.000000000        -3577.881248         0.000000000    
 nebbfgs> Energy rose from     -3578.431991     to     -3578.381790     by     0.5020117639E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.431991         0.000000000        -3578.381790         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1835    -170.4012866         36.90373507       47.16%  11.1             0.11961E-04        1000.0    
 nebbfgs> Energy rose from     -3578.427020     to     -3567.376005     by      11.05101459     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.427020         0.000000000        -3567.376005         0.000000000    
 nebbfgs> Energy rose from     -3578.427020     to     -3577.875073     by     0.5519465445     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.427020         0.000000000        -3577.875073         0.000000000    
 nebbfgs> Energy rose from     -3578.427020     to     -3578.376700     by     0.5031917254E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.427020         0.000000000        -3578.376700         0.000000000    
 nebbfgs> steps:   1836    -170.4010494         36.90440149       47.15%  11.1             0.11961E-04        1000.0    
 nebbfgs> Energy rose from     -3578.422037     to     -3567.350878     by      11.07115847     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.422037         0.000000000        -3567.350878         0.000000000    
 nebbfgs> Energy rose from     -3578.422037     to     -3577.868859     by     0.5531776252     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.422037         0.000000000        -3577.868859         0.000000000    
 nebbfgs> Energy rose from     -3578.422037     to     -3578.371597     by     0.5043925930E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.422037         0.000000000        -3578.371597         0.000000000    
 nebbfgs> steps:   1837    -170.4008115         36.90509068       47.15%  11.1             0.11960E-04        1000.0    
 nebbfgs> Energy rose from     -3578.417042     to     -3567.327075     by      11.08996648     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.417042         0.000000000        -3567.327075         0.000000000    
 nebbfgs> Energy rose from     -3578.417042     to     -3577.862663     by     0.5543784233     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.417042         0.000000000        -3577.862663         0.000000000    
 nebbfgs> Energy rose from     -3578.417042     to     -3578.366485     by     0.5055705966E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.417042         0.000000000        -3578.366485         0.000000000    
 nebbfgs> steps:   1838    -170.4005731         36.90578222       47.15%  11.1             0.11960E-04        1000.0    
 nebbfgs> Energy rose from     -3578.412035     to     -3567.302218     by      11.10981710     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.412035         0.000000000        -3567.302218         0.000000000    
 nebbfgs> Energy rose from     -3578.412035     to     -3577.856432     by     0.5556032916     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.412035         0.000000000        -3577.856432         0.000000000    
 nebbfgs> Energy rose from     -3578.412035     to     -3578.361358     by     0.5067670122E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.412035         0.000000000        -3578.361358         0.000000000    
 nebbfgs> steps:   1839    -170.4003341         36.90649621       47.15%  11.1             0.11960E-04        1000.0    
 nebbfgs> Energy rose from     -3578.407016     to     -3567.278539     by      11.12847688     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.407016         0.000000000        -3567.278539         0.000000000    
 nebbfgs> Energy rose from     -3578.407016     to     -3577.850215     by     0.5568011037     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.407016         0.000000000        -3577.850215         0.000000000    
 nebbfgs> Energy rose from     -3578.407016     to     -3578.356222     by     0.5079429552E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.407016         0.000000000        -3578.356222         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1840    -170.4000946         36.90721133       47.14%  11.1             0.11960E-04        1000.0    
 nebbfgs> Energy rose from     -3578.401986     to     -3567.253917     by      11.14806925     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.401986         0.000000000        -3567.253917         0.000000000    
 nebbfgs> Energy rose from     -3578.401986     to     -3577.843965     by     0.5580204836     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.401986         0.000000000        -3577.843965         0.000000000    
 nebbfgs> Energy rose from     -3578.401986     to     -3578.351072     by     0.5091354279E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.401986         0.000000000        -3578.351072         0.000000000    
 nebbfgs> steps:   1841    -170.3998545         36.90794860       47.14%  11.1             0.11960E-04        1000.0    
 nebbfgs> Energy rose from     -3578.396944     to     -3567.230343     by      11.16660067     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.396944         0.000000000        -3567.230343         0.000000000    
 nebbfgs> Energy rose from     -3578.396944     to     -3577.837728     by     0.5592157048     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.396944         0.000000000        -3577.837728         0.000000000    
 nebbfgs> Energy rose from     -3578.396944     to     -3578.345913     by     0.5103095815E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.396944         0.000000000        -3578.345913         0.000000000    
 nebbfgs> steps:   1842    -170.3996138         36.90868590       47.14%  11.1             0.11959E-04        1000.0    
 nebbfgs> Energy rose from     -3578.391890     to     -3567.205933     by      11.18595667     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.391890         0.000000000        -3567.205933         0.000000000    
 nebbfgs> Energy rose from     -3578.391890     to     -3577.831460     by     0.5604300274     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.391890         0.000000000        -3577.831460         0.000000000    
 nebbfgs> Energy rose from     -3578.391890     to     -3578.340740     by     0.5114984030E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.391890         0.000000000        -3578.340740         0.000000000    
 nebbfgs> steps:   1843    -170.3993726         36.90944501       47.14%  11.1             0.11959E-04        1000.0    
 nebbfgs> Energy rose from     -3578.386824     to     -3567.182463     by      11.20436052     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.386824         0.000000000        -3567.182463         0.000000000    
 nebbfgs> Energy rose from     -3578.386824     to     -3577.825201     by     0.5616226201     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.386824         0.000000000        -3577.825201         0.000000000    
 nebbfgs> Energy rose from     -3578.386824     to     -3578.335557     by     0.5126707113E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.386824         0.000000000        -3578.335557         0.000000000    
 nebbfgs> steps:   1844    -170.3991308         36.91020310       47.13%  11.1             0.11959E-04        1000.0    
 nebbfgs> Energy rose from     -3578.381746     to     -3567.158251     by      11.22349465     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.381746         0.000000000        -3567.158251         0.000000000    
 nebbfgs> Energy rose from     -3578.381746     to     -3577.818914     by     0.5628321536     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.381746         0.000000000        -3577.818914         0.000000000    
 nebbfgs> Energy rose from     -3578.381746     to     -3578.330361     by     0.5138560521E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.381746         0.000000000        -3578.330361         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1845    -170.3988884         36.91098267       47.13%  11.1             0.11959E-04        1000.0    
 nebbfgs> Energy rose from     -3578.376657     to     -3567.134879     by      11.24177750     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.376657         0.000000000        -3567.134879         0.000000000    
 nebbfgs> Energy rose from     -3578.376657     to     -3577.812634     by     0.5640222158     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.376657         0.000000000        -3577.812634         0.000000000    
 nebbfgs> Energy rose from     -3578.376657     to     -3578.325154     by     0.5150265645E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.376657         0.000000000        -3578.325154         0.000000000    
 nebbfgs> steps:   1846    -170.3986455         36.91176021       47.13%  11.1             0.11958E-04        1000.0    
 nebbfgs> Energy rose from     -3578.371556     to     -3567.110846     by      11.26070947     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.371556         0.000000000        -3567.110846         0.000000000    
 nebbfgs> Energy rose from     -3578.371556     to     -3577.806328     by     0.5652273540     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.371556         0.000000000        -3577.806328         0.000000000    
 nebbfgs> Energy rose from     -3578.371556     to     -3578.319935     by     0.5162086944E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.371556         0.000000000        -3578.319935         0.000000000    
 nebbfgs> steps:   1847    -170.3984020         36.91255888       47.13%  11.1             0.11958E-04        1000.0    
 nebbfgs> Energy rose from     -3578.366443     to     -3567.087564     by      11.27887886     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.366443         0.000000000        -3567.087564         0.000000000    
 nebbfgs> Energy rose from     -3578.366443     to     -3577.800028     by     0.5664150110     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.366443         0.000000000        -3577.800028         0.000000000    
 nebbfgs> Energy rose from     -3578.366443     to     -3578.314705     by     0.5173774830E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.366443         0.000000000        -3578.314705         0.000000000    
 nebbfgs> steps:   1848    -170.3981580         36.91335460       47.12%  11.1             0.11958E-04        1000.0    
 nebbfgs> Energy rose from     -3578.361318     to     -3567.063694     by      11.29762390     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.361318         0.000000000        -3567.063694         0.000000000    
 nebbfgs> Energy rose from     -3578.361318     to     -3577.793702     by     0.5676160497     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.361318         0.000000000        -3577.793702         0.000000000    
 nebbfgs> Energy rose from     -3578.361318     to     -3578.309462     by     0.5185566000E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.361318         0.000000000        -3578.309462         0.000000000    
 nebbfgs> steps:   1849    -170.3979134         36.91417106       47.12%  11.1             0.11958E-04        1000.0    
 nebbfgs> Energy rose from     -3578.356182     to     -3567.040497     by      11.31568452     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.356182         0.000000000        -3567.040497         0.000000000    
 nebbfgs> Energy rose from     -3578.356182     to     -3577.787380     by     0.5688013640     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.356182         0.000000000        -3577.787380         0.000000000    
 nebbfgs> Energy rose from     -3578.356182     to     -3578.304209     by     0.5197236906E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.356182         0.000000000        -3578.304209         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1850    -170.3976683         36.91498371       47.12%  11.1             0.11958E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1850"
 nebbfgs> Energy rose from     -3578.351034     to     -3567.016777     by      11.33425650     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.351034         0.000000000        -3567.016777         0.000000000    
 nebbfgs> Energy rose from     -3578.351034     to     -3577.781035     by     0.5699985734     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.351034         0.000000000        -3577.781035         0.000000000    
 nebbfgs> Energy rose from     -3578.351034     to     -3578.298944     by     0.5208999753E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.351034         0.000000000        -3578.298944         0.000000000    
 nebbfgs> steps:   1851    -170.3974226         36.91581671       47.12%  11.1             0.11957E-04        1000.0    
 nebbfgs> Energy rose from     -3578.345874     to     -3566.993660     by      11.35221405     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.345874         0.000000000        -3566.993660         0.000000000    
 nebbfgs> Energy rose from     -3578.345874     to     -3577.774692     by     0.5711816342     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.345874         0.000000000        -3577.774692         0.000000000    
 nebbfgs> Energy rose from     -3578.345874     to     -3578.293667     by     0.5220654156E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.345874         0.000000000        -3578.293667         0.000000000    
 nebbfgs> steps:   1852    -170.3971763         36.91664508       47.11%  11.1             0.11957E-04        1000.0    
 nebbfgs> Energy rose from     -3578.340702     to     -3566.970076     by      11.37062642     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.340702         0.000000000        -3566.970076         0.000000000    
 nebbfgs> Energy rose from     -3578.340702     to     -3577.768327     by     0.5723752780     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.340702         0.000000000        -3577.768327         0.000000000    
 nebbfgs> Energy rose from     -3578.340702     to     -3578.288379     by     0.5232390466E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.340702         0.000000000        -3578.288379         0.000000000    
 nebbfgs> steps:   1853    -170.3969295         36.91749341       47.11%  11.1             0.11957E-04        1000.0    
 nebbfgs> Energy rose from     -3578.335519     to     -3566.947033     by      11.38848618     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.335519         0.000000000        -3566.947033         0.000000000    
 nebbfgs> Energy rose from     -3578.335519     to     -3577.761963     by     0.5735561678     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.335519         0.000000000        -3577.761963         0.000000000    
 nebbfgs> Energy rose from     -3578.335519     to     -3578.283079     by     0.5244028807E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.335519         0.000000000        -3578.283079         0.000000000    
 nebbfgs> steps:   1854    -170.3966821         36.91833633       47.11%  11.1             0.11957E-04        1000.0    
 nebbfgs> Energy rose from     -3578.330325     to     -3566.923574     by      11.40675077     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.330325         0.000000000        -3566.923574         0.000000000    
 nebbfgs> Energy rose from     -3578.330325     to     -3577.755578     by     0.5747464768     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.330325         0.000000000        -3577.755578         0.000000000    
 nebbfgs> Energy rose from     -3578.330325     to     -3578.277767     by     0.5255740131E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.330325         0.000000000        -3578.277767         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1855    -170.3964342         36.91919881       47.11%  11.1             0.11957E-04        1000.0    
 nebbfgs> Energy rose from     -3578.325118     to     -3566.900601     by      11.42451761     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.325118         0.000000000        -3566.900601         0.000000000    
 nebbfgs> Energy rose from     -3578.325118     to     -3577.749193     by     0.5759252714     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.325118         0.000000000        -3577.749193         0.000000000    
 nebbfgs> Energy rose from     -3578.325118     to     -3578.272445     by     0.5267362813E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.325118         0.000000000        -3578.272445         0.000000000    
 nebbfgs> steps:   1856    -170.3961857         36.92005514       47.11%  11.1             0.11956E-04        1000.0    
 nebbfgs> Energy rose from     -3578.319900     to     -3566.877255     by      11.44264534     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.319900         0.000000000        -3566.877255         0.000000000    
 nebbfgs> Energy rose from     -3578.319900     to     -3577.742788     by     0.5771124592     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.319900         0.000000000        -3577.742788         0.000000000    
 nebbfgs> Energy rose from     -3578.319900     to     -3578.267110     by     0.5279050591E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.319900         0.000000000        -3578.267110         0.000000000    
 nebbfgs> steps:   1857    -170.3959367         36.92093064       47.10%  11.1             0.11956E-04        1000.0    
 nebbfgs> Energy rose from     -3578.314670     to     -3566.854346     by      11.46032407     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.314670         0.000000000        -3566.854346         0.000000000    
 nebbfgs> Energy rose from     -3578.314670     to     -3577.736381     by     0.5782892355     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.314670         0.000000000        -3577.736381         0.000000000    
 nebbfgs> Energy rose from     -3578.314670     to     -3578.261764     by     0.5290658037E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.314670         0.000000000        -3578.261764         0.000000000    
 nebbfgs> steps:   1858    -170.3956871         36.92179928       47.10%  11.1             0.11956E-04        1000.0    
 nebbfgs> Energy rose from     -3578.309429     to     -3566.831104     by      11.47832498     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.309429         0.000000000        -3566.831104         0.000000000    
 nebbfgs> Energy rose from     -3578.309429     to     -3577.729956     by     0.5794734983     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.309429         0.000000000        -3577.729956         0.000000000    
 nebbfgs> Energy rose from     -3578.309429     to     -3578.256406     by     0.5302323593E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.309429         0.000000000        -3578.256406         0.000000000    
 nebbfgs> steps:   1859    -170.3954370         36.92268668       47.10%  11.1             0.11956E-04        1000.0    
 nebbfgs> Energy rose from     -3578.304176     to     -3566.808256     by      11.49592015     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.304176         0.000000000        -3566.808256         0.000000000    
 nebbfgs> Energy rose from     -3578.304176     to     -3577.723528     by     0.5806483296     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.304176         0.000000000        -3577.723528         0.000000000    
 nebbfgs> Energy rose from     -3578.304176     to     -3578.251037     by     0.5313916212E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.304176         0.000000000        -3578.251037         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1860    -170.3951863         36.92356657       47.10%  11.1             0.11956E-04        1000.0    
 nebbfgs> Energy rose from     -3578.298911     to     -3566.785108     by      11.51380339     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.298911         0.000000000        -3566.785108         0.000000000    
 nebbfgs> Energy rose from     -3578.298911     to     -3577.717082     by     0.5818298461     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.298911         0.000000000        -3577.717082         0.000000000    
 nebbfgs> Energy rose from     -3578.298911     to     -3578.245656     by     0.5325560749E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.298911         0.000000000        -3578.245656         0.000000000    
 nebbfgs> steps:   1861    -170.3949350         36.92446480       47.09%  11.1             0.11956E-04        1000.0    
 nebbfgs> Energy rose from     -3578.293635     to     -3566.762316     by      11.53131936     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.293635         0.000000000        -3566.762316         0.000000000    
 nebbfgs> Energy rose from     -3578.293635     to     -3577.710632     by     0.5830028033     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.293635         0.000000000        -3577.710632         0.000000000    
 nebbfgs> Energy rose from     -3578.293635     to     -3578.240264     by     0.5337138942E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.293635         0.000000000        -3578.240264         0.000000000    
 nebbfgs> steps:   1862    -170.3946832         36.92535489       47.09%  11.1             0.11955E-04        1000.0    
 nebbfgs> Energy rose from     -3578.288348     to     -3566.739254     by      11.54909336     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.288348         0.000000000        -3566.739254         0.000000000    
 nebbfgs> Energy rose from     -3578.288348     to     -3577.704166     by     0.5841817377     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.288348         0.000000000        -3577.704166         0.000000000    
 nebbfgs> Energy rose from     -3578.288348     to     -3578.234860     by     0.5348763568E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.288348         0.000000000        -3578.234860         0.000000000    
 nebbfgs> steps:   1863    -170.3944309         36.92626292       47.09%  11.1             0.11955E-04        1000.0    
 nebbfgs> Energy rose from     -3578.283048     to     -3566.716514     by      11.56653429     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.283048         0.000000000        -3566.716514         0.000000000    
 nebbfgs> Energy rose from     -3578.283048     to     -3577.697695     by     0.5853528898     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.283048         0.000000000        -3577.697695         0.000000000    
 nebbfgs> Energy rose from     -3578.283048     to     -3578.229445     by     0.5360327730E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.283048         0.000000000        -3578.229445         0.000000000    
 nebbfgs> steps:   1864    -170.3941780         36.92716220       47.09%  11.1             0.11955E-04        1000.0    
 nebbfgs> Energy rose from     -3578.277737     to     -3566.693530     by      11.58420675     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.277737         0.000000000        -3566.693530         0.000000000    
 nebbfgs> Energy rose from     -3578.277737     to     -3577.691208     by     0.5865293923     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.277737         0.000000000        -3577.691208         0.000000000    
 nebbfgs> Energy rose from     -3578.277737     to     -3578.224018     by     0.5371933458E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.277737         0.000000000        -3578.224018         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1865    -170.3939245         36.92807902       47.08%  11.1             0.11955E-04        1000.0    
 nebbfgs> Energy rose from     -3578.272415     to     -3566.670838     by      11.60157662     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.272415         0.000000000        -3566.670838         0.000000000    
 nebbfgs> Energy rose from     -3578.272415     to     -3577.684716     by     0.5876988055     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.272415         0.000000000        -3577.684716         0.000000000    
 nebbfgs> Energy rose from     -3578.272415     to     -3578.218580     by     0.5383483972E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.272415         0.000000000        -3578.218580         0.000000000    
 nebbfgs> steps:   1866    -170.3936705         36.92898650       47.08%  11.1             0.11955E-04        1000.0    
 nebbfgs> Energy rose from     -3578.267081     to     -3566.647926     by      11.61915464     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.267081         0.000000000        -3566.647926         0.000000000    
 nebbfgs> Energy rose from     -3578.267081     to     -3577.678208     by     0.5888730142     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.267081         0.000000000        -3577.678208         0.000000000    
 nebbfgs> Energy rose from     -3578.267081     to     -3578.213130     by     0.5395071734E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.267081         0.000000000        -3578.213130         0.000000000    
 nebbfgs> steps:   1867    -170.3934160         36.92991112       47.08%  11.1             0.11955E-04        1000.0    
 nebbfgs> Energy rose from     -3578.261735     to     -3566.625278     by      11.63645726     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.261735         0.000000000        -3566.625278         0.000000000    
 nebbfgs> Energy rose from     -3578.261735     to     -3577.671694     by     0.5900407524     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.261735         0.000000000        -3577.671694         0.000000000    
 nebbfgs> Energy rose from     -3578.261735     to     -3578.207669     by     0.5406608974E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.261735         0.000000000        -3578.207669         0.000000000    
 nebbfgs> steps:   1868    -170.3931608         36.93082586       47.08%  11.1             0.11954E-04        1000.0    
 nebbfgs> Energy rose from     -3578.256378     to     -3566.602430     by      11.65394735     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.256378         0.000000000        -3566.602430         0.000000000    
 nebbfgs> Energy rose from     -3578.256378     to     -3577.665165     by     0.5912127940     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.256378         0.000000000        -3577.665165         0.000000000    
 nebbfgs> Energy rose from     -3578.256378     to     -3578.202196     by     0.5418179623E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.256378         0.000000000        -3578.202196         0.000000000    
 nebbfgs> steps:   1869    -170.3929052         36.93175733       47.07%  11.1             0.11954E-04        1000.0    
 nebbfgs> Energy rose from     -3578.251009     to     -3566.579823     by      11.67118633     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.251009         0.000000000        -3566.579823         0.000000000    
 nebbfgs> Energy rose from     -3578.251009     to     -3577.658630     by     0.5923789185     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.251009         0.000000000        -3577.658630         0.000000000    
 nebbfgs> Energy rose from     -3578.251009     to     -3578.196712     by     0.5429703952E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.251009         0.000000000        -3578.196712         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1870    -170.3926490         36.93267840       47.07%  11.1             0.11954E-04        1000.0    
 nebbfgs> Energy rose from     -3578.245629     to     -3566.557034     by      11.68859450     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.245629         0.000000000        -3566.557034         0.000000000    
 nebbfgs> Energy rose from     -3578.245629     to     -3577.652080     by     0.5935489099     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.245629         0.000000000        -3577.652080         0.000000000    
 nebbfgs> Energy rose from     -3578.245629     to     -3578.191216     by     0.5441258274E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.245629         0.000000000        -3578.191216         0.000000000    
 nebbfgs> steps:   1871    -170.3923922         36.93361580       47.07%  11.1             0.11954E-04        1000.0    
 nebbfgs> Energy rose from     -3578.240237     to     -3566.534464     by      11.70577329     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.240237         0.000000000        -3566.534464         0.000000000    
 nebbfgs> Energy rose from     -3578.240237     to     -3577.645524     by     0.5947134795     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.240237         0.000000000        -3577.645524         0.000000000    
 nebbfgs> Energy rose from     -3578.240237     to     -3578.185709     by     0.5452770044E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.240237         0.000000000        -3578.185709         0.000000000    
 nebbfgs> steps:   1872    -170.3921349         36.93454228       47.07%  11.1             0.11954E-04        1000.0    
 nebbfgs> Energy rose from     -3578.234834     to     -3566.511729     by      11.72310507     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.234834         0.000000000        -3566.511729         0.000000000    
 nebbfgs> Energy rose from     -3578.234834     to     -3577.638952     by     0.5958815279     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.234834         0.000000000        -3577.638952         0.000000000    
 nebbfgs> Energy rose from     -3578.234834     to     -3578.180191     by     0.5464308763E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.234834         0.000000000        -3578.180191         0.000000000    
 nebbfgs> steps:   1873    -170.3918771         36.93548470       47.06%  11.1             0.11954E-04        1000.0    
 nebbfgs> Energy rose from     -3578.229419     to     -3566.489192     by      11.74022695     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.229419         0.000000000        -3566.489192         0.000000000    
 nebbfgs> Energy rose from     -3578.229419     to     -3577.632374     by     0.5970445992     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.229419         0.000000000        -3577.632374         0.000000000    
 nebbfgs> Energy rose from     -3578.229419     to     -3578.174661     by     0.5475808311E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.229419         0.000000000        -3578.174661         0.000000000    
 nebbfgs> steps:   1874    -170.3916187         36.93641572       47.06%  11.1             0.11954E-04        1000.0    
 nebbfgs> Energy rose from     -3578.223993     to     -3566.466505     by      11.75748746     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.223993         0.000000000        -3566.466505         0.000000000    
 nebbfgs> Energy rose from     -3578.223993     to     -3577.625782     by     0.5982108037     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.223993         0.000000000        -3577.625782         0.000000000    
 nebbfgs> Energy rose from     -3578.223993     to     -3578.169119     by     0.5487332094E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.223993         0.000000000        -3578.169119         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1875    -170.3913598         36.93736229       47.06%  11.1             0.11953E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1875"
 nebbfgs> Energy rose from     -3578.218555     to     -3566.443999     by      11.77455554     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.218555         0.000000000        -3566.443999         0.000000000    
 nebbfgs> Energy rose from     -3578.218555     to     -3577.619182     by     0.5993724305     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.218555         0.000000000        -3577.619182         0.000000000    
 nebbfgs> Energy rose from     -3578.218555     to     -3578.163567     by     0.5498819748E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.218555         0.000000000        -3578.163567         0.000000000    
 nebbfgs> steps:   1876    -170.3911003         36.93829699       47.06%  11.1             0.11953E-04        1000.0    
 nebbfgs> Energy rose from     -3578.213106     to     -3566.421356     by      11.79174951     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.213106         0.000000000        -3566.421356         0.000000000    
 nebbfgs> Energy rose from     -3578.213106     to     -3577.612569     by     0.6005368826     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.213106         0.000000000        -3577.612569         0.000000000    
 nebbfgs> Energy rose from     -3578.213106     to     -3578.158002     by     0.5510329210E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.213106         0.000000000        -3578.158002         0.000000000    
 nebbfgs> steps:   1877    -170.3908402         36.93924686       47.06%  11.1             0.11953E-04        1000.0    
 nebbfgs> Energy rose from     -3578.207645     to     -3566.398878     by      11.80876676     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.207645         0.000000000        -3566.398878         0.000000000    
 nebbfgs> Energy rose from     -3578.207645     to     -3577.605948     by     0.6016971164     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.207645         0.000000000        -3577.605948         0.000000000    
 nebbfgs> Energy rose from     -3578.207645     to     -3578.152427     by     0.5521805283E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.207645         0.000000000        -3578.152427         0.000000000    
 nebbfgs> steps:   1878    -170.3905796         36.94018440       47.05%  11.1             0.11953E-04        1000.0    
 nebbfgs> Energy rose from     -3578.202172     to     -3566.376274     by      11.82589854     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.202172         0.000000000        -3566.376274         0.000000000    
 nebbfgs> Energy rose from     -3578.202172     to     -3577.599313     by     0.6028599007     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.202172         0.000000000        -3577.599313         0.000000000    
 nebbfgs> Energy rose from     -3578.202172     to     -3578.146839     by     0.5533300992E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.202172         0.000000000        -3578.146839         0.000000000    
 nebbfgs> steps:   1879    -170.3903185         36.94113675       47.05%  11.1             0.11953E-04        1000.0    
 nebbfgs> Energy rose from     -3578.196689     to     -3566.353821     by      11.84286777     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.196689         0.000000000        -3566.353821         0.000000000    
 nebbfgs> Energy rose from     -3578.196689     to     -3577.592670     by     0.6040187906     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.196689         0.000000000        -3577.592670         0.000000000    
 nebbfgs> Energy rose from     -3578.196689     to     -3578.141241     by     0.5544765786E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.196689         0.000000000        -3578.141241         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1880    -170.3900568         36.94207631       47.05%  11.1             0.11953E-04        1000.0    
 nebbfgs> Energy rose from     -3578.191194     to     -3566.331252     by      11.85994143     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.191194         0.000000000        -3566.331252         0.000000000    
 nebbfgs> Energy rose from     -3578.191194     to     -3577.586014     by     0.6051799852     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.191194         0.000000000        -3577.586014         0.000000000    
 nebbfgs> Energy rose from     -3578.191194     to     -3578.135631     by     0.5556248268E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.191194         0.000000000        -3578.135631         0.000000000    
 nebbfgs> steps:   1881    -170.3897946         36.94303033       47.05%  11.1             0.11953E-04        1000.0    
 nebbfgs> Energy rose from     -3578.185687     to     -3566.308822     by      11.87686531     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.185687         0.000000000        -3566.308822         0.000000000    
 nebbfgs> Energy rose from     -3578.185687     to     -3577.579349     by     0.6063375782     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.185687         0.000000000        -3577.579349         0.000000000    
 nebbfgs> Energy rose from     -3578.185687     to     -3578.130010     by     0.5567702071E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.185687         0.000000000        -3578.130010         0.000000000    
 nebbfgs> steps:   1882    -170.3895318         36.94397112       47.04%  11.1             0.11953E-04        1000.0    
 nebbfgs> Energy rose from     -3578.180169     to     -3566.286284     by      11.89388459     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.180169         0.000000000        -3566.286284         0.000000000    
 nebbfgs> Energy rose from     -3578.180169     to     -3577.572671     by     0.6074972557     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.180169         0.000000000        -3577.572671         0.000000000    
 nebbfgs> Energy rose from     -3578.180169     to     -3578.124377     by     0.5579171813E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.180169         0.000000000        -3578.124377         0.000000000    
 nebbfgs> steps:   1883    -170.3892685         36.94492602       47.04%  11.1             0.11952E-04        1000.0    
 nebbfgs> Energy rose from     -3578.174639     to     -3566.263873     by      11.91076566     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.174639         0.000000000        -3566.263873         0.000000000    
 nebbfgs> Energy rose from     -3578.174639     to     -3577.565986     by     0.6086535963     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.174639         0.000000000        -3577.565986         0.000000000    
 nebbfgs> Energy rose from     -3578.174639     to     -3578.118733     by     0.5590614901E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.174639         0.000000000        -3578.118733         0.000000000    
 nebbfgs> steps:   1884    -170.3890047         36.94586729       47.04%  11.1             0.11952E-04        1000.0    
 nebbfgs> Energy rose from     -3578.169098     to     -3566.241364     by      11.92773406     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.169098         0.000000000        -3566.241364         0.000000000    
 nebbfgs> Energy rose from     -3578.169098     to     -3577.559286     by     0.6098118239     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.169098         0.000000000        -3577.559286         0.000000000    
 nebbfgs> Energy rose from     -3578.169098     to     -3578.113077     by     0.5602072354E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.169098         0.000000000        -3578.113077         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1885    -170.3887403         36.94682231       47.04%  11.1             0.11952E-04        1000.0    
 nebbfgs> Energy rose from     -3578.163546     to     -3566.218971     by      11.94457471     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.163546         0.000000000        -3566.218971         0.000000000    
 nebbfgs> Energy rose from     -3578.163546     to     -3577.552579     by     0.6109669547     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.163546         0.000000000        -3577.552579         0.000000000    
 nebbfgs> Energy rose from     -3578.163546     to     -3578.107411     by     0.5613504991E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.163546         0.000000000        -3578.107411         0.000000000    
 nebbfgs> steps:   1886    -170.3884753         36.94776328       47.04%  11.1             0.11952E-04        1000.0    
 nebbfgs> Energy rose from     -3578.157982     to     -3566.196486     by      11.96149547     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.157982         0.000000000        -3566.196486         0.000000000    
 nebbfgs> Energy rose from     -3578.157982     to     -3577.545858     by     0.6121237947     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.157982         0.000000000        -3577.545858         0.000000000    
 nebbfgs> Energy rose from     -3578.157982     to     -3578.101732     by     0.5624950574E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.157982         0.000000000        -3578.101732         0.000000000    
 nebbfgs> steps:   1887    -170.3882098         36.94871768       47.03%  11.1             0.11952E-04        1000.0    
 nebbfgs> Energy rose from     -3578.152406     to     -3566.174108     by      11.97829798     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.152406         0.000000000        -3566.174108         0.000000000    
 nebbfgs> Energy rose from     -3578.152406     to     -3577.539129     by     0.6132777560     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.152406         0.000000000        -3577.539129         0.000000000    
 nebbfgs> Energy rose from     -3578.152406     to     -3578.096043     by     0.5636373012E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.152406         0.000000000        -3578.096043         0.000000000    
 nebbfgs> steps:   1888    -170.3879438         36.94965763       47.03%  11.1             0.11952E-04        1000.0    
 nebbfgs> Energy rose from     -3578.146820     to     -3566.151646     by      11.99517412     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.146820         0.000000000        -3566.151646         0.000000000    
 nebbfgs> Energy rose from     -3578.146820     to     -3577.532386     by     0.6144332665     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.146820         0.000000000        -3577.532386         0.000000000    
 nebbfgs> Energy rose from     -3578.146820     to     -3578.090342     by     0.5647807114E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.146820         0.000000000        -3578.090342         0.000000000    
 nebbfgs> steps:   1889    -170.3876772         36.95061069       47.03%  11.1             0.11952E-04        1000.0    
 nebbfgs> Energy rose from     -3578.141221     to     -3566.129281     by      12.01194064     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.141221         0.000000000        -3566.129281         0.000000000    
 nebbfgs> Energy rose from     -3578.141221     to     -3577.525635     by     0.6155860967     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.141221         0.000000000        -3577.525635         0.000000000    
 nebbfgs> Energy rose from     -3578.141221     to     -3578.084629     by     0.5659219592E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.141221         0.000000000        -3578.084629         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1890    -170.3874101         36.95154891       47.03%  11.1             0.11952E-04        1000.0    
 nebbfgs> Energy rose from     -3578.135612     to     -3566.106837     by      12.02877497     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.135612         0.000000000        -3566.106837         0.000000000    
 nebbfgs> Energy rose from     -3578.135612     to     -3577.518872     by     0.6167403317     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.135612         0.000000000        -3577.518872         0.000000000    
 nebbfgs> Energy rose from     -3578.135612     to     -3578.078905     by     0.5670642576E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.135612         0.000000000        -3578.078905         0.000000000    
 nebbfgs> steps:   1891    -170.3871424         36.95249992       47.03%  11.1             0.11951E-04        1000.0    
 nebbfgs> Energy rose from     -3578.129991     to     -3566.084483     by      12.04550755     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.129991         0.000000000        -3566.084483         0.000000000    
 nebbfgs> Energy rose from     -3578.129991     to     -3577.512099     by     0.6178920673     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.129991         0.000000000        -3577.512099         0.000000000    
 nebbfgs> Energy rose from     -3578.129991     to     -3578.073170     by     0.5682045322E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.129991         0.000000000        -3578.073170         0.000000000    
 nebbfgs> steps:   1892    -170.3868742         36.95343571       47.02%  11.1             0.11951E-04        1000.0    
 nebbfgs> Energy rose from     -3578.124358     to     -3566.062056     by      12.06230269     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.124358         0.000000000        -3566.062056         0.000000000    
 nebbfgs> Energy rose from     -3578.124358     to     -3577.505313     by     0.6190450770     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.124358         0.000000000        -3577.505313         0.000000000    
 nebbfgs> Energy rose from     -3578.124358     to     -3578.067424     by     0.5693457525E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.124358         0.000000000        -3578.067424         0.000000000    
 nebbfgs> steps:   1893    -170.3866055         36.95438399       47.02%  11.1             0.11951E-04        1000.0    
 nebbfgs> Energy rose from     -3578.118715     to     -3566.039711     by      12.07900326     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.118715         0.000000000        -3566.039711         0.000000000    
 nebbfgs> Energy rose from     -3578.118715     to     -3577.498519     by     0.6201957526     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.118715         0.000000000        -3577.498519         0.000000000    
 nebbfgs> Energy rose from     -3578.118715     to     -3578.061666     by     0.5704850758E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.118715         0.000000000        -3578.061666         0.000000000    
 nebbfgs> steps:   1894    -170.3863362         36.95531668       47.02%  11.1             0.11951E-04        1000.0    
 nebbfgs> Energy rose from     -3578.113060     to     -3566.017298     by      12.09576167     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.113060         0.000000000        -3566.017298         0.000000000    
 nebbfgs> Energy rose from     -3578.113060     to     -3577.491712     by     0.6213475840     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.113060         0.000000000        -3577.491712         0.000000000    
 nebbfgs> Energy rose from     -3578.113060     to     -3578.055897     by     0.5716252492E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.113060         0.000000000        -3578.055897         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1895    -170.3860663         36.95626157       47.02%  11.1             0.11951E-04        1000.0    
 nebbfgs> Energy rose from     -3578.107393     to     -3565.994961     by      12.11243206     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.107393         0.000000000        -3565.994961         0.000000000    
 nebbfgs> Energy rose from     -3578.107393     to     -3577.484896     by     0.6224972323     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.107393         0.000000000        -3577.484896         0.000000000    
 nebbfgs> Energy rose from     -3578.107393     to     -3578.050117     by     0.5727636419E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.107393         0.000000000        -3578.050117         0.000000000    
 nebbfgs> steps:   1896    -170.3857960         36.95719049       47.02%  11.1             0.11951E-04        1000.0    
 nebbfgs> Energy rose from     -3578.101715     to     -3565.972559     by      12.12915602     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.101715         0.000000000        -3565.972559         0.000000000    
 nebbfgs> Energy rose from     -3578.101715     to     -3577.478067     by     0.6236479291     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.101715         0.000000000        -3577.478067         0.000000000    
 nebbfgs> Energy rose from     -3578.101715     to     -3578.044325     by     0.5739027978E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.101715         0.000000000        -3578.044325         0.000000000    
 nebbfgs> steps:   1897    -170.3855250         36.95813133       47.01%  11.1             0.11951E-04        1000.0    
 nebbfgs> Energy rose from     -3578.096026     to     -3565.950228     by      12.14579796     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.096026         0.000000000        -3565.950228         0.000000000    
 nebbfgs> Energy rose from     -3578.096026     to     -3577.471229     by     0.6247965814     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.096026         0.000000000        -3577.471229         0.000000000    
 nebbfgs> Energy rose from     -3578.096026     to     -3578.038522     by     0.5750402796E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.096026         0.000000000        -3578.038522         0.000000000    
 nebbfgs> steps:   1898    -170.3852536         36.95905585       47.01%  11.1             0.11951E-04        1000.0    
 nebbfgs> Energy rose from     -3578.090325     to     -3565.927835     by      12.16248961     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.090325         0.000000000        -3565.927835         0.000000000    
 nebbfgs> Energy rose from     -3578.090325     to     -3577.464379     by     0.6259461844     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.090325         0.000000000        -3577.464379         0.000000000    
 nebbfgs> Energy rose from     -3578.090325     to     -3578.032707     by     0.5761784453E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.090325         0.000000000        -3578.032707         0.000000000    
 nebbfgs> steps:   1899    -170.3849816         36.95999202       47.01%  11.1             0.11951E-04        1000.0    
 nebbfgs> Energy rose from     -3578.084613     to     -3565.905508     by      12.17910476     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.084613         0.000000000        -3565.905508         0.000000000    
 nebbfgs> Energy rose from     -3578.084613     to     -3577.457519     by     0.6270938702     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.084613         0.000000000        -3577.457519         0.000000000    
 nebbfgs> Energy rose from     -3578.084613     to     -3578.026881     by     0.5773150348E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.084613         0.000000000        -3578.026881         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1900    -170.3847090         36.96091151       47.01%  11.1             0.11951E-04        1000.0    
 rwg> NEB coordinates were saved to xyz file "neb.1900.xyz"
 writeprofile> NEB profile was saved to file "neb.EofS.1900"
 nebbfgs> Energy rose from     -3578.078889     to     -3565.883123     by      12.19576610     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.078889         0.000000000        -3565.883123         0.000000000    
 nebbfgs> Energy rose from     -3578.078889     to     -3577.450647     by     0.6282424176     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.078889         0.000000000        -3577.450647         0.000000000    
 nebbfgs> Energy rose from     -3578.078889     to     -3578.021044     by     0.5784522357E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.078889         0.000000000        -3578.021044         0.000000000    
 nebbfgs> steps:   1901    -170.3844359         36.96184240       47.01%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.073155     to     -3565.860799     by      12.21235600     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.073155         0.000000000        -3565.860799         0.000000000    
 nebbfgs> Energy rose from     -3578.073155     to     -3577.443765     by     0.6293891649     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.073155         0.000000000        -3577.443765         0.000000000    
 nebbfgs> Energy rose from     -3578.073155     to     -3578.015196     by     0.5795879509E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.073155         0.000000000        -3578.015196         0.000000000    
 nebbfgs> steps:   1902    -170.3841623         36.96275625       47.00%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.067408     to     -3565.838420     by      12.22898890     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.067408         0.000000000        -3565.838420         0.000000000    
 nebbfgs> Energy rose from     -3578.067408     to     -3577.436872     by     0.6305366924     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.067408         0.000000000        -3577.436872         0.000000000    
 nebbfgs> Energy rose from     -3578.067408     to     -3578.009336     by     0.5807242109E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.067408         0.000000000        -3578.009336         0.000000000    
 nebbfgs> steps:   1903    -170.3838881         36.96368125       47.00%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.061651     to     -3565.816096     by      12.24555503     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.061651         0.000000000        -3565.816096         0.000000000    
 nebbfgs> Energy rose from     -3578.061651     to     -3577.429968     by     0.6316825276     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.061651         0.000000000        -3577.429968         0.000000000    
 nebbfgs> Energy rose from     -3578.061651     to     -3578.003465     by     0.5818590683E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.061651         0.000000000        -3578.003465         0.000000000    
 nebbfgs> steps:   1904    -170.3836134         36.96458888       47.00%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.055882     to     -3565.793721     by      12.26216125     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.055882         0.000000000        -3565.793721         0.000000000    
 nebbfgs> Energy rose from     -3578.055882     to     -3577.423053     by     0.6328290686     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.055882         0.000000000        -3577.423053         0.000000000    
 nebbfgs> Energy rose from     -3578.055882     to     -3577.997583     by     0.5829944097E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.055882         0.000000000        -3577.997583         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1905    -170.3833382         36.96550742       47.00%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.050102     to     -3565.771397     by      12.27870500     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.050102         0.000000000        -3565.771397         0.000000000    
 nebbfgs> Energy rose from     -3578.050102     to     -3577.416128     by     0.6339740170     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.050102         0.000000000        -3577.416128         0.000000000    
 nebbfgs> Energy rose from     -3578.050102     to     -3577.991689     by     0.5841284256E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.050102         0.000000000        -3577.991689         0.000000000    
 nebbfgs> steps:   1906    -170.3830624         36.96640825       47.00%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.044310     to     -3565.749024     by      12.29528619     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.044310         0.000000000        -3565.749024         0.000000000    
 nebbfgs> Energy rose from     -3578.044310     to     -3577.409191     by     0.6351196028     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.044310         0.000000000        -3577.409191         0.000000000    
 nebbfgs> Energy rose from     -3578.044310     to     -3577.985784     by     0.5852628692E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.044310         0.000000000        -3577.985784         0.000000000    
 nebbfgs> steps:   1907    -170.3827861         36.96731976       46.99%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.038508     to     -3565.726699     by      12.31180888     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.038508         0.000000000        -3565.726699         0.000000000    
 nebbfgs> Energy rose from     -3578.038508     to     -3577.402244     by     0.6362636881     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.038508         0.000000000        -3577.402244         0.000000000    
 nebbfgs> Energy rose from     -3578.038508     to     -3577.979868     by     0.5863960586E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.038508         0.000000000        -3577.979868         0.000000000    
 nebbfgs> steps:   1908    -170.3825092         36.96821322       46.99%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.032693     to     -3565.704327     by      12.32836658     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.032693         0.000000000        -3565.704327         0.000000000    
 nebbfgs> Energy rose from     -3578.032693     to     -3577.395285     by     0.6374083479     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.032693         0.000000000        -3577.395285         0.000000000    
 nebbfgs> Energy rose from     -3578.032693     to     -3577.973940     by     0.5875296240E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.032693         0.000000000        -3577.973940         0.000000000    
 nebbfgs> steps:   1909    -170.3822318         36.96911716       46.99%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.026868     to     -3565.681998     by      12.34486946     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.026868         0.000000000        -3565.681998         0.000000000    
 nebbfgs> Energy rose from     -3578.026868     to     -3577.388316     by     0.6385515928     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.026868         0.000000000        -3577.388316         0.000000000    
 nebbfgs> Energy rose from     -3578.026868     to     -3577.968002     by     0.5886620013E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.026868         0.000000000        -3577.968002         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1910    -170.3819539         36.97000272       46.99%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.021031     to     -3565.659626     by      12.36140513     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.021031         0.000000000        -3565.659626         0.000000000    
 nebbfgs> Energy rose from     -3578.021031     to     -3577.381336     by     0.6396953541     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.021031         0.000000000        -3577.381336         0.000000000    
 nebbfgs> Energy rose from     -3578.021031     to     -3577.962052     by     0.5897947066E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.021031         0.000000000        -3577.962052         0.000000000    
 nebbfgs> steps:   1911    -170.3816754         36.97089854       46.98%  11.1             0.11950E-04        1000.0    
 nebbfgs> Energy rose from     -3578.015183     to     -3565.637293     by      12.37788938     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.015183         0.000000000        -3565.637293         0.000000000    
 nebbfgs> Energy rose from     -3578.015183     to     -3577.374345     by     0.6408377798     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.015183         0.000000000        -3577.374345         0.000000000    
 nebbfgs> Energy rose from     -3578.015183     to     -3577.956090     by     0.5909262854E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.015183         0.000000000        -3577.956090         0.000000000    
 nebbfgs> steps:   1912    -170.3813964         36.97177567       46.98%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3578.009323     to     -3565.614919     by      12.39440437     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.009323         0.000000000        -3565.614919         0.000000000    
 nebbfgs> Energy rose from     -3578.009323     to     -3577.367343     by     0.6419806683     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.009323         0.000000000        -3577.367343         0.000000000    
 nebbfgs> Energy rose from     -3578.009323     to     -3577.950118     by     0.5920581479E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.009323         0.000000000        -3577.950118         0.000000000    
 nebbfgs> steps:   1913    -170.3811168         36.97266287       46.98%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3578.003453     to     -3565.592581     by      12.41087111     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.003453         0.000000000        -3565.592581         0.000000000    
 nebbfgs> Energy rose from     -3578.003453     to     -3577.360330     by     0.6431222951     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.003453         0.000000000        -3577.360330         0.000000000    
 nebbfgs> Energy rose from     -3578.003453     to     -3577.944134     by     0.5931889411E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3578.003453         0.000000000        -3577.944134         0.000000000    
 nebbfgs> steps:   1914    -170.3808367         36.97353104       46.98%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.997571     to     -3565.570204     by      12.42736672     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.997571         0.000000000        -3565.570204         0.000000000    
 nebbfgs> Energy rose from     -3577.997571     to     -3577.353306     by     0.6442643349     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.997571         0.000000000        -3577.353306         0.000000000    
 nebbfgs> Energy rose from     -3577.997571     to     -3577.938139     by     0.5943199767E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.997571         0.000000000        -3577.938139         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1915    -170.3805561         36.97440911       46.98%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.991677     to     -3565.547860     by      12.44381700     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.991677         0.000000000        -3565.547860         0.000000000    
 nebbfgs> Energy rose from     -3577.991677     to     -3577.346272     by     0.6454051819     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.991677         0.000000000        -3577.346272         0.000000000    
 nebbfgs> Energy rose from     -3577.991677     to     -3577.932132     by     0.5954499965E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.991677         0.000000000        -3577.932132         0.000000000    
 nebbfgs> steps:   1916    -170.3802749         36.97526783       46.97%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.985772     to     -3565.525478     by      12.46029442     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.985772         0.000000000        -3565.525478         0.000000000    
 nebbfgs> Energy rose from     -3577.985772     to     -3577.339226     by     0.6465463957     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.985772         0.000000000        -3577.339226         0.000000000    
 nebbfgs> Energy rose from     -3577.985772     to     -3577.926114     by     0.5965802202E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.985772         0.000000000        -3577.926114         0.000000000    
 nebbfgs> steps:   1917    -170.3799932         36.97613628       46.97%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.979856     to     -3565.503127     by      12.47672926     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.979856         0.000000000        -3565.503127         0.000000000    
 nebbfgs> Energy rose from     -3577.979856     to     -3577.332170     by     0.6476864809     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.979856         0.000000000        -3577.332170         0.000000000    
 nebbfgs> Energy rose from     -3577.979856     to     -3577.920086     by     0.5977094781E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.979856         0.000000000        -3577.920086         0.000000000    
 nebbfgs> steps:   1918    -170.3797109         36.97698507       46.97%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.973929     to     -3565.480740     by      12.49318962     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.973929         0.000000000        -3565.480740         0.000000000    
 nebbfgs> Energy rose from     -3577.973929     to     -3577.325102     by     0.6488268900     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.973929         0.000000000        -3577.325102         0.000000000    
 nebbfgs> Energy rose from     -3577.973929     to     -3577.914045     by     0.5988389041E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.973929         0.000000000        -3577.914045         0.000000000    
 nebbfgs> steps:   1919    -170.3794281         36.97784342       46.97%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.967991     to     -3565.458381     by      12.50960996     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.967991         0.000000000        -3565.458381         0.000000000    
 nebbfgs> Energy rose from     -3577.967991     to     -3577.318024     by     0.6499662304     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.967991         0.000000000        -3577.318024         0.000000000    
 nebbfgs> Energy rose from     -3577.967991     to     -3577.907994     by     0.5999674110E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.967991         0.000000000        -3577.907994         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1920    -170.3791448         36.97868181       46.97%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.962041     to     -3565.435987     by      12.52605432     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.962041         0.000000000        -3565.435987         0.000000000    
 nebbfgs> Energy rose from     -3577.962041     to     -3577.310935     by     0.6511058547     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.962041         0.000000000        -3577.310935         0.000000000    
 nebbfgs> Energy rose from     -3577.962041     to     -3577.901931     by     0.6010960524E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.962041         0.000000000        -3577.901931         0.000000000    
 nebbfgs> steps:   1921    -170.3788609         36.97952960       46.96%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.956080     to     -3565.413619     by      12.54246106     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.956080         0.000000000        -3565.413619         0.000000000    
 nebbfgs> Energy rose from     -3577.956080     to     -3577.303835     by     0.6522444666     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.956080         0.000000000        -3577.303835         0.000000000    
 nebbfgs> Energy rose from     -3577.956080     to     -3577.895857     by     0.6022238185E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.956080         0.000000000        -3577.895857         0.000000000    
 nebbfgs> steps:   1922    -170.3785765         36.98035712       46.96%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.950107     to     -3565.391217     by      12.55889044     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.950107         0.000000000        -3565.391217         0.000000000    
 nebbfgs> Energy rose from     -3577.950107     to     -3577.296724     by     0.6533833248     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.950107         0.000000000        -3577.296724         0.000000000    
 nebbfgs> Energy rose from     -3577.950107     to     -3577.889772     by     0.6033516877E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.950107         0.000000000        -3577.889772         0.000000000    
 nebbfgs> steps:   1923    -170.3782916         36.98119390       46.96%  11.1             0.11949E-04        1000.0    
 nebbfgs> Energy rose from     -3577.944124     to     -3565.368839     by      12.57528442     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.944124         0.000000000        -3565.368839         0.000000000    
 nebbfgs> Energy rose from     -3577.944124     to     -3577.289603     by     0.6545212233     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.944124         0.000000000        -3577.289603         0.000000000    
 nebbfgs> Energy rose from     -3577.944124     to     -3577.883676     by     0.6044787228E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.944124         0.000000000        -3577.883676         0.000000000    
 nebbfgs> steps:   1924    -170.3780061         36.98201012       46.96%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.938129     to     -3565.346429     by      12.59169975     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.938129         0.000000000        -3565.346429         0.000000000    
 nebbfgs> Energy rose from     -3577.938129     to     -3577.282470     by     0.6556593330     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.938129         0.000000000        -3577.282470         0.000000000    
 nebbfgs> Energy rose from     -3577.938129     to     -3577.877568     by     0.6056058313E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.938129         0.000000000        -3577.877568         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1925    -170.3777201         36.98283546       46.96%  11.1             0.11948E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1925"
 nebbfgs> Energy rose from     -3577.932123     to     -3565.324041     by      12.60808178     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.932123         0.000000000        -3565.324041         0.000000000    
 nebbfgs> Energy rose from     -3577.932123     to     -3577.275326     by     0.6567965324     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.932123         0.000000000        -3577.275326         0.000000000    
 nebbfgs> Energy rose from     -3577.932123     to     -3577.871449     by     0.6067321445E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.932123         0.000000000        -3577.871449         0.000000000    
 nebbfgs> steps:   1926    -170.3774336         36.98363994       46.95%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.926105     to     -3565.301621     by      12.62448395     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.926105         0.000000000        -3565.301621         0.000000000    
 nebbfgs> Energy rose from     -3577.926105     to     -3577.268171     by     0.6579339101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.926105         0.000000000        -3577.268171         0.000000000    
 nebbfgs> Energy rose from     -3577.926105     to     -3577.865319     by     0.6078585033E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.926105         0.000000000        -3577.865319         0.000000000    
 nebbfgs> steps:   1927    -170.3771465         36.98445341       46.95%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.920077     to     -3565.279222     by      12.64085479     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.920077         0.000000000        -3565.279222         0.000000000    
 nebbfgs> Energy rose from     -3577.920077     to     -3577.261006     by     0.6590704241     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.920077         0.000000000        -3577.261006         0.000000000    
 nebbfgs> Energy rose from     -3577.920077     to     -3577.859178     by     0.6089841031E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.920077         0.000000000        -3577.859178         0.000000000    
 nebbfgs> steps:   1928    -170.3768589         36.98524573       46.95%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.914037     to     -3565.256792     by      12.65724464     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.914037         0.000000000        -3565.256792         0.000000000    
 nebbfgs> Energy rose from     -3577.914037     to     -3577.253830     by     0.6602070852     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.914037         0.000000000        -3577.253830         0.000000000    
 nebbfgs> Energy rose from     -3577.914037     to     -3577.853026     by     0.6101097223E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.914037         0.000000000        -3577.853026         0.000000000    
 nebbfgs> steps:   1929    -170.3765707         36.98604694       46.95%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.907985     to     -3565.234380     by      12.67360500     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.907985         0.000000000        -3565.234380         0.000000000    
 nebbfgs> Energy rose from     -3577.907985     to     -3577.246643     by     0.6613429265     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.907985         0.000000000        -3577.246643         0.000000000    
 nebbfgs> Energy rose from     -3577.907985     to     -3577.846862     by     0.6112346169E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.907985         0.000000000        -3577.846862         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1930    -170.3762820         36.98682669       46.94%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.901923     to     -3565.211940     by      12.68998331     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.901923         0.000000000        -3565.211940         0.000000000    
 nebbfgs> Energy rose from     -3577.901923     to     -3577.239444     by     0.6624788855     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.901923         0.000000000        -3577.239444         0.000000000    
 nebbfgs> Energy rose from     -3577.901923     to     -3577.840687     by     0.6123595059E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.901923         0.000000000        -3577.840687         0.000000000    
 nebbfgs> steps:   1931    -170.3759928         36.98761523       46.94%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.895849     to     -3565.189515     by      12.70633387     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.895849         0.000000000        -3565.189515         0.000000000    
 nebbfgs> Energy rose from     -3577.895849     to     -3577.232235     by     0.6636140661     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.895849         0.000000000        -3577.232235         0.000000000    
 nebbfgs> Energy rose from     -3577.895849     to     -3577.834501     by     0.6134837030E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.895849         0.000000000        -3577.834501         0.000000000    
 nebbfgs> steps:   1932    -170.3757031         36.98838202       46.94%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.889764     to     -3565.167063     by      12.72270138     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.889764         0.000000000        -3565.167063         0.000000000    
 nebbfgs> Energy rose from     -3577.889764     to     -3577.225015     by     0.6647493367     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.889764         0.000000000        -3577.225015         0.000000000    
 nebbfgs> Energy rose from     -3577.889764     to     -3577.828304     by     0.6146078707E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.889764         0.000000000        -3577.828304         0.000000000    
 nebbfgs> steps:   1933    -170.3754128         36.98915751       46.94%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.883668     to     -3565.144626     by      12.73904279     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.883668         0.000000000        -3565.144626         0.000000000    
 nebbfgs> Energy rose from     -3577.883668     to     -3577.217784     by     0.6658838679     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.883668         0.000000000        -3577.217784         0.000000000    
 nebbfgs> Energy rose from     -3577.883668     to     -3577.822095     by     0.6157313772E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.883668         0.000000000        -3577.822095         0.000000000    
 nebbfgs> steps:   1934    -170.3751220         36.98991097       46.94%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.877561     to     -3565.122161     by      12.75540020     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.877561         0.000000000        -3565.122161         0.000000000    
 nebbfgs> Energy rose from     -3577.877561     to     -3577.210542     by     0.6670184628     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.877561         0.000000000        -3577.210542         0.000000000    
 nebbfgs> Energy rose from     -3577.877561     to     -3577.815875     by     0.6168548321E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.877561         0.000000000        -3577.815875         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1935    -170.3748306         36.99067303       46.93%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.871442     to     -3565.099709     by      12.77173305     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.871442         0.000000000        -3565.099709         0.000000000    
 nebbfgs> Energy rose from     -3577.871442     to     -3577.203290     by     0.6681523551     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.871442         0.000000000        -3577.203290         0.000000000    
 nebbfgs> Energy rose from     -3577.871442     to     -3577.809645     by     0.6179776547E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.871442         0.000000000        -3577.809645         0.000000000    
 nebbfgs> steps:   1936    -170.3745387         36.99141278       46.93%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.865313     to     -3565.077232     by      12.78808101     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.865313         0.000000000        -3565.077232         0.000000000    
 nebbfgs> Energy rose from     -3577.865313     to     -3577.196026     by     0.6692862862     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.865313         0.000000000        -3577.196026         0.000000000    
 nebbfgs> Energy rose from     -3577.865313     to     -3577.803403     by     0.6191004044E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.865313         0.000000000        -3577.803403         0.000000000    
 nebbfgs> steps:   1937    -170.3742463         36.99216105       46.93%  11.1             0.11948E-04        1000.0    
 nebbfgs> Energy rose from     -3577.859172     to     -3565.054766     by      12.80440587     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.859172         0.000000000        -3565.054766         0.000000000    
 nebbfgs> Energy rose from     -3577.859172     to     -3577.188752     by     0.6704195497     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.859172         0.000000000        -3577.188752         0.000000000    
 nebbfgs> Energy rose from     -3577.859172     to     -3577.797149     by     0.6202225494E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.859172         0.000000000        -3577.797149         0.000000000    
 nebbfgs> steps:   1938    -170.3739533         36.99288674       46.93%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.853019     to     -3565.032274     by      12.82074500     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.853019         0.000000000        -3565.032274         0.000000000    
 nebbfgs> Energy rose from     -3577.853019     to     -3577.181466     by     0.6715528282     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.853019         0.000000000        -3577.181466         0.000000000    
 nebbfgs> Energy rose from     -3577.853019     to     -3577.790885     by     0.6213446011E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.853019         0.000000000        -3577.790885         0.000000000    
 nebbfgs> steps:   1939    -170.3736598         36.99362088       46.93%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.846856     to     -3565.009793     by      12.83706241     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.846856         0.000000000        -3565.009793         0.000000000    
 nebbfgs> Energy rose from     -3577.846856     to     -3577.174170     by     0.6726854721     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.846856         0.000000000        -3577.174170         0.000000000    
 nebbfgs> Energy rose from     -3577.846856     to     -3577.784609     by     0.6224660744E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.846856         0.000000000        -3577.784609         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1940    -170.3733658         36.99433216       46.92%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.840681     to     -3564.987288     by      12.85339330     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.840681         0.000000000        -3564.987288         0.000000000    
 nebbfgs> Energy rose from     -3577.840681     to     -3577.166863     by     0.6738181084     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.840681         0.000000000        -3577.166863         0.000000000    
 nebbfgs> Energy rose from     -3577.840681     to     -3577.778322     by     0.6235874348E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.840681         0.000000000        -3577.778322         0.000000000    
 nebbfgs> steps:   1941    -170.3730712         36.99505183       46.92%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.834495     to     -3564.964792     by      12.86970376     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.834495         0.000000000        -3564.964792         0.000000000    
 nebbfgs> Energy rose from     -3577.834495     to     -3577.159545     by     0.6749501414     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.834495         0.000000000        -3577.159545         0.000000000    
 nebbfgs> Energy rose from     -3577.834495     to     -3577.772024     by     0.6247082416E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.834495         0.000000000        -3577.772024         0.000000000    
 nebbfgs> steps:   1942    -170.3727761         36.99574836       46.92%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.828298     to     -3564.942271     by      12.88602694     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.828298         0.000000000        -3564.942271         0.000000000    
 nebbfgs> Energy rose from     -3577.828298     to     -3577.152216     by     0.6760821453     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.828298         0.000000000        -3577.152216         0.000000000    
 nebbfgs> Energy rose from     -3577.828298     to     -3577.765715     by     0.6258289171E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.828298         0.000000000        -3577.765715         0.000000000    
 nebbfgs> steps:   1943    -170.3724805         36.99645323       46.92%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.822090     to     -3564.919759     by      12.90233093     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.822090         0.000000000        -3564.919759         0.000000000    
 nebbfgs> Energy rose from     -3577.822090     to     -3577.144876     by     0.6772135756     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.822090         0.000000000        -3577.144876         0.000000000    
 nebbfgs> Energy rose from     -3577.822090     to     -3577.759395     by     0.6269490625E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.822090         0.000000000        -3577.759395         0.000000000    
 nebbfgs> steps:   1944    -170.3721843         36.99713470       46.91%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.815870     to     -3564.897224     by      12.91864691     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.815870         0.000000000        -3564.897224         0.000000000    
 nebbfgs> Energy rose from     -3577.815870     to     -3577.137526     by     0.6783449561     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.815870         0.000000000        -3577.137526         0.000000000    
 nebbfgs> Energy rose from     -3577.815870     to     -3577.753064     by     0.6280690587E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.815870         0.000000000        -3577.753064         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1945    -170.3718876         36.99782446       46.91%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.809640     to     -3564.874695     by      12.93494488     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.809640         0.000000000        -3564.874695         0.000000000    
 nebbfgs> Energy rose from     -3577.809640     to     -3577.130164     by     0.6794757912     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.809640         0.000000000        -3577.130164         0.000000000    
 nebbfgs> Energy rose from     -3577.809640     to     -3577.746721     by     0.6291885473E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.809640         0.000000000        -3577.746721         0.000000000    
 nebbfgs> steps:   1946    -170.3715904         36.99849055       46.91%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.803398     to     -3564.852144     by      12.95125414     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.803398         0.000000000        -3564.852144         0.000000000    
 nebbfgs> Energy rose from     -3577.803398     to     -3577.122791     by     0.6806065568     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.803398         0.000000000        -3577.122791         0.000000000    
 nebbfgs> Energy rose from     -3577.803398     to     -3577.740367     by     0.6303078698E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.803398         0.000000000        -3577.740367         0.000000000    
 nebbfgs> steps:   1947    -170.3712926         36.99916489       46.91%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.797145     to     -3564.829598     by      12.96754650     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.797145         0.000000000        -3564.829598         0.000000000    
 nebbfgs> Energy rose from     -3577.797145     to     -3577.115408     by     0.6817368037     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.797145         0.000000000        -3577.115408         0.000000000    
 nebbfgs> Energy rose from     -3577.797145     to     -3577.734002     by     0.6314267058E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.797145         0.000000000        -3577.734002         0.000000000    
 nebbfgs> steps:   1948    -170.3709943         36.99981531       46.91%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.790881     to     -3564.807031     by      12.98384950     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.790881         0.000000000        -3564.807031         0.000000000    
 nebbfgs> Energy rose from     -3577.790881     to     -3577.108014     by     0.6828669622     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.790881         0.000000000        -3577.108014         0.000000000    
 nebbfgs> Energy rose from     -3577.790881     to     -3577.727626     by     0.6325453593E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.790881         0.000000000        -3577.727626         0.000000000    
 nebbfgs> steps:   1949    -170.3706955         37.00047393       46.90%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.784605     to     -3564.784469     by      13.00013665     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.784605         0.000000000        -3564.784469         0.000000000    
 nebbfgs> Energy rose from     -3577.784605     to     -3577.100609     by     0.6839966275     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.784605         0.000000000        -3577.100609         0.000000000    
 nebbfgs> Energy rose from     -3577.784605     to     -3577.721239     by     0.6336635467E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.784605         0.000000000        -3577.721239         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1950    -170.3703961         37.00110838       46.90%  11.1             0.11947E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1950"
 nebbfgs> Energy rose from     -3577.778319     to     -3564.761885     by      13.01643380     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.778319         0.000000000        -3564.761885         0.000000000    
 nebbfgs> Energy rose from     -3577.778319     to     -3577.093193     by     0.6851261862     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.778319         0.000000000        -3577.093193         0.000000000    
 nebbfgs> Energy rose from     -3577.778319     to     -3577.714841     by     0.6347815359E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.778319         0.000000000        -3577.714841         0.000000000    
 nebbfgs> steps:   1951    -170.3700962         37.00175101       46.90%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.772021     to     -3564.739305     by      13.03271610     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.772021         0.000000000        -3564.739305         0.000000000    
 nebbfgs> Energy rose from     -3577.772021     to     -3577.085766     by     0.6862552758     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.772021         0.000000000        -3577.085766         0.000000000    
 nebbfgs> Energy rose from     -3577.772021     to     -3577.708431     by     0.6358990781E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.772021         0.000000000        -3577.708431         0.000000000    
 nebbfgs> steps:   1952    -170.3697958         37.00236921       46.90%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.765712     to     -3564.716704     by      13.04900780     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.765712         0.000000000        -3564.716704         0.000000000    
 nebbfgs> Energy rose from     -3577.765712     to     -3577.078328     by     0.6873842415     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.765712         0.000000000        -3577.078328         0.000000000    
 nebbfgs> Energy rose from     -3577.765712     to     -3577.702010     by     0.6370164072E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.765712         0.000000000        -3577.702010         0.000000000    
 nebbfgs> steps:   1953    -170.3694949         37.00299558       46.90%  11.1             0.11947E-04        1000.0    
 nebbfgs> Energy rose from     -3577.759392     to     -3564.694106     by      13.06528560     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.759392         0.000000000        -3564.694106         0.000000000    
 nebbfgs> Energy rose from     -3577.759392     to     -3577.070879     by     0.6885127608     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.759392         0.000000000        -3577.070879         0.000000000    
 nebbfgs> Energy rose from     -3577.759392     to     -3577.695579     by     0.6381333075E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.759392         0.000000000        -3577.695579         0.000000000    
 nebbfgs> steps:   1954    -170.3691934         37.00359726       46.89%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.753061     to     -3564.671489     by      13.08157221     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.753061         0.000000000        -3564.671489         0.000000000    
 nebbfgs> Energy rose from     -3577.753061     to     -3577.063420     by     0.6896411396     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.753061         0.000000000        -3577.063420         0.000000000    
 nebbfgs> Energy rose from     -3577.753061     to     -3577.689136     by     0.6392499802E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.753061         0.000000000        -3577.689136         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1955    -170.3688914         37.00420709       46.89%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.746718     to     -3564.648873     by      13.09784583     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.746718         0.000000000        -3564.648873         0.000000000    
 nebbfgs> Energy rose from     -3577.746718     to     -3577.055949     by     0.6907690938     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.746718         0.000000000        -3577.055949         0.000000000    
 nebbfgs> Energy rose from     -3577.746718     to     -3577.682682     by     0.6403662414E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.746718         0.000000000        -3577.682682         0.000000000    
 nebbfgs> steps:   1956    -170.3685888         37.00479200       46.89%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.740365     to     -3564.626237     by      13.11412770     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.740365         0.000000000        -3564.626237         0.000000000    
 nebbfgs> Energy rose from     -3577.740365     to     -3577.048468     by     0.6918968914     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.740365         0.000000000        -3577.048468         0.000000000    
 nebbfgs> Energy rose from     -3577.740365     to     -3577.676217     by     0.6414822612E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.740365         0.000000000        -3577.676217         0.000000000    
 nebbfgs> steps:   1957    -170.3682857         37.00538505       46.89%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.734000     to     -3564.603603     by      13.13039743     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.734000         0.000000000        -3564.603603         0.000000000    
 nebbfgs> Energy rose from     -3577.734000     to     -3577.040976     by     0.6930242849     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.734000         0.000000000        -3577.040976         0.000000000    
 nebbfgs> Energy rose from     -3577.734000     to     -3577.669740     by     0.6425978859E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.734000         0.000000000        -3577.669740         0.000000000    
 nebbfgs> steps:   1958    -170.3679821         37.00595292       46.88%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.727624     to     -3564.580949     by      13.14667488     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.727624         0.000000000        -3564.580949         0.000000000    
 nebbfgs> Energy rose from     -3577.727624     to     -3577.033473     by     0.6941515067     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.727624         0.000000000        -3577.033473         0.000000000    
 nebbfgs> Energy rose from     -3577.727624     to     -3577.663253     by     0.6437132560E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.727624         0.000000000        -3577.663253         0.000000000    
 nebbfgs> steps:   1959    -170.3676780         37.00652894       46.88%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.721237     to     -3564.558296     by      13.16294100     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.721237         0.000000000        -3564.558296         0.000000000    
 nebbfgs> Energy rose from     -3577.721237     to     -3577.025959     by     0.6952783437     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.721237         0.000000000        -3577.025959         0.000000000    
 nebbfgs> Energy rose from     -3577.721237     to     -3577.656755     by     0.6448282464E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.721237         0.000000000        -3577.656755         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1960    -170.3673733         37.00707955       46.88%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.714839     to     -3564.535625     by      13.17921432     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.714839         0.000000000        -3564.535625         0.000000000    
 nebbfgs> Energy rose from     -3577.714839     to     -3577.018434     by     0.6964049942     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.714839         0.000000000        -3577.018434         0.000000000    
 nebbfgs> Energy rose from     -3577.714839     to     -3577.650245     by     0.6459429694E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.714839         0.000000000        -3577.650245         0.000000000    
 nebbfgs> steps:   1961    -170.3670681         37.00763831       46.88%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.708430     to     -3564.512953     by      13.19547709     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.708430         0.000000000        -3564.512953         0.000000000    
 nebbfgs> Energy rose from     -3577.708430     to     -3577.010899     by     0.6975312784     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.708430         0.000000000        -3577.010899         0.000000000    
 nebbfgs> Energy rose from     -3577.708430     to     -3577.643724     by     0.6470573276E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.708430         0.000000000        -3577.643724         0.000000000    
 nebbfgs> steps:   1962    -170.3667624         37.00817143       46.88%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.702010     to     -3564.490263     by      13.21174656     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.702010         0.000000000        -3564.490263         0.000000000    
 nebbfgs> Energy rose from     -3577.702010     to     -3577.003352     by     0.6986573620     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.702010         0.000000000        -3577.003352         0.000000000    
 nebbfgs> Energy rose from     -3577.702010     to     -3577.637192     by     0.6481714060E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.702010         0.000000000        -3577.637192         0.000000000    
 nebbfgs> steps:   1963    -170.3664561         37.00871270       46.87%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.695578     to     -3564.467572     by      13.22800621     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.695578         0.000000000        -3564.467572         0.000000000    
 nebbfgs> Energy rose from     -3577.695578     to     -3576.995795     by     0.6997830967     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.695578         0.000000000        -3576.995795         0.000000000    
 nebbfgs> Energy rose from     -3577.695578     to     -3577.630649     by     0.6492851334E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.695578         0.000000000        -3577.630649         0.000000000    
 nebbfgs> steps:   1964    -170.3661493         37.00922809       46.87%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.689135     to     -3564.444863     by      13.24427208     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.689135         0.000000000        -3564.444863         0.000000000    
 nebbfgs> Energy rose from     -3577.689135     to     -3576.988227     by     0.7009086172     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.689135         0.000000000        -3576.988227         0.000000000    
 nebbfgs> Energy rose from     -3577.689135     to     -3577.624095     by     0.6503985694E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.689135         0.000000000        -3577.624095         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1965    -170.3658420         37.00975166       46.87%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.682682     to     -3564.422153     by      13.26052883     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.682682         0.000000000        -3564.422153         0.000000000    
 nebbfgs> Energy rose from     -3577.682682     to     -3576.980648     by     0.7020338051     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.682682         0.000000000        -3576.980648         0.000000000    
 nebbfgs> Energy rose from     -3577.682682     to     -3577.617530     by     0.6515116675E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.682682         0.000000000        -3577.617530         0.000000000    
 nebbfgs> steps:   1966    -170.3655341         37.01024913       46.87%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.676217     to     -3564.399425     by      13.27679134     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.676217         0.000000000        -3564.399425         0.000000000    
 nebbfgs> Energy rose from     -3577.676217     to     -3576.973058     by     0.7031587660     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.676217         0.000000000        -3576.973058         0.000000000    
 nebbfgs> Energy rose from     -3577.676217     to     -3577.610954     by     0.6526244629E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.676217         0.000000000        -3577.610954         0.000000000    
 nebbfgs> steps:   1967    -170.3652257         37.01075479       46.87%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.669741     to     -3564.376695     by      13.29304537     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.669741         0.000000000        -3564.376695         0.000000000    
 nebbfgs> Energy rose from     -3577.669741     to     -3576.965457     by     0.7042834097     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.669741         0.000000000        -3576.965457         0.000000000    
 nebbfgs> Energy rose from     -3577.669741     to     -3577.604367     by     0.6537369328E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.669741         0.000000000        -3577.604367         0.000000000    
 nebbfgs> steps:   1968    -170.3649168         37.01123412       46.86%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.663253     to     -3564.353949     by      13.30930474     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.663253         0.000000000        -3564.353949         0.000000000    
 nebbfgs> Energy rose from     -3577.663253     to     -3576.957846     by     0.7054078139     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.663253         0.000000000        -3576.957846         0.000000000    
 nebbfgs> Energy rose from     -3577.663253     to     -3577.597769     by     0.6548490891E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.663253         0.000000000        -3577.597769         0.000000000    
 nebbfgs> steps:   1969    -170.3646074         37.01172167       46.86%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.656755     to     -3564.331199     by      13.32555625     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.656755         0.000000000        -3564.331199         0.000000000    
 nebbfgs> Energy rose from     -3577.656755     to     -3576.950223     by     0.7065319156     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.656755         0.000000000        -3576.950223         0.000000000    
 nebbfgs> Energy rose from     -3577.656755     to     -3577.591159     by     0.6559609315E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.656755         0.000000000        -3577.591159         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1970    -170.3642974         37.01218268       46.86%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.650246     to     -3564.308433     by      13.34181265     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.650246         0.000000000        -3564.308433         0.000000000    
 nebbfgs> Energy rose from     -3577.650246     to     -3576.942590     by     0.7076557657     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.650246         0.000000000        -3576.942590         0.000000000    
 nebbfgs> Energy rose from     -3577.650246     to     -3577.584539     by     0.6570724500E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.650246         0.000000000        -3577.584539         0.000000000    
 nebbfgs> steps:   1971    -170.3639869         37.01265193       46.86%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.643725     to     -3564.285663     by      13.35806180     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.643725         0.000000000        -3564.285663         0.000000000    
 nebbfgs> Energy rose from     -3577.643725     to     -3576.934946     by     0.7087793269     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.643725         0.000000000        -3576.934946         0.000000000    
 nebbfgs> Energy rose from     -3577.643725     to     -3577.577907     by     0.6581836655E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.643725         0.000000000        -3577.577907         0.000000000    
 nebbfgs> steps:   1972    -170.3636759         37.01309442       46.85%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.637194     to     -3564.262878     by      13.37431543     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.637194         0.000000000        -3564.262878         0.000000000    
 nebbfgs> Energy rose from     -3577.637194     to     -3576.927291     by     0.7099026252     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.637194         0.000000000        -3576.927291         0.000000000    
 nebbfgs> Energy rose from     -3577.637194     to     -3577.571264     by     0.6592945471E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.637194         0.000000000        -3577.571264         0.000000000    
 nebbfgs> steps:   1973    -170.3633643         37.01354520       46.85%  11.1             0.11946E-04        1000.0    
 nebbfgs> Energy rose from     -3577.630651     to     -3564.240089     by      13.39056235     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.630651         0.000000000        -3564.240089         0.000000000    
 nebbfgs> Energy rose from     -3577.630651     to     -3576.919625     by     0.7110256473     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.630651         0.000000000        -3576.919625         0.000000000    
 nebbfgs> Energy rose from     -3577.630651     to     -3577.564611     by     0.6604051359E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.630651         0.000000000        -3577.564611         0.000000000    
 nebbfgs> steps:   1974    -170.3630522         37.01396900       46.85%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.624097     to     -3564.217284     by      13.40681336     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.624097         0.000000000        -3564.217284         0.000000000    
 nebbfgs> Energy rose from     -3577.624097     to     -3576.911949     by     0.7121483957     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.624097         0.000000000        -3576.911949         0.000000000    
 nebbfgs> Energy rose from     -3577.624097     to     -3577.557946     by     0.6615153813E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.624097         0.000000000        -3577.557946         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1975    -170.3627396         37.01440113       46.85%  11.1             0.11945E-04        1000.0    
 writeprofile> NEB profile was saved to file "neb.EofS.1975"
 nebbfgs> Energy rose from     -3577.617532     to     -3564.194474     by      13.42305820     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.617532         0.000000000        -3564.194474         0.000000000    
 nebbfgs> Energy rose from     -3577.617532     to     -3576.904261     by     0.7132708796     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.617532         0.000000000        -3576.904261         0.000000000    
 nebbfgs> Energy rose from     -3577.617532     to     -3577.551270     by     0.6626253434E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.617532         0.000000000        -3577.551270         0.000000000    
 nebbfgs> steps:   1976    -170.3624265         37.01480607       46.85%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.610956     to     -3564.171650     by      13.43930674     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.610956         0.000000000        -3564.171650         0.000000000    
 nebbfgs> Energy rose from     -3577.610956     to     -3576.896563     by     0.7143930794     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.610956         0.000000000        -3576.896563         0.000000000    
 nebbfgs> Energy rose from     -3577.610956     to     -3577.544583     by     0.6637349531E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.610956         0.000000000        -3577.544583         0.000000000    
 nebbfgs> steps:   1977    -170.3621128         37.01521939       46.84%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.604369     to     -3564.148820     by      13.45554959     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.604369         0.000000000        -3564.148820         0.000000000    
 nebbfgs> Energy rose from     -3577.604369     to     -3576.888854     by     0.7155150259     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.604369         0.000000000        -3576.888854         0.000000000    
 nebbfgs> Energy rose from     -3577.604369     to     -3577.537885     by     0.6648442882E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.604369         0.000000000        -3577.537885         0.000000000    
 nebbfgs> steps:   1978    -170.3617986         37.01560531       46.84%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.597771     to     -3564.125975     by      13.47179578     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.597771         0.000000000        -3564.125975         0.000000000    
 nebbfgs> Energy rose from     -3577.597771     to     -3576.881135     by     0.7166366783     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.597771         0.000000000        -3576.881135         0.000000000    
 nebbfgs> Energy rose from     -3577.597771     to     -3577.531176     by     0.6659532623E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.597771         0.000000000        -3577.531176         0.000000000    
 nebbfgs> steps:   1979    -170.3614839         37.01599965       46.84%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.591162     to     -3564.103125     by      13.48803676     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.591162         0.000000000        -3564.103125         0.000000000    
 nebbfgs> Energy rose from     -3577.591162     to     -3576.873404     by     0.7177580874     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.591162         0.000000000        -3576.873404         0.000000000    
 nebbfgs> Energy rose from     -3577.591162     to     -3577.524456     by     0.6670619698E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.591162         0.000000000        -3577.524456         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1980    -170.3611687         37.01636640       46.84%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.584542     to     -3564.080261     by      13.50428072     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.584542         0.000000000        -3564.080261         0.000000000    
 nebbfgs> Energy rose from     -3577.584542     to     -3576.865662     by     0.7188791933     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.584542         0.000000000        -3576.865662         0.000000000    
 nebbfgs> Energy rose from     -3577.584542     to     -3577.517725     by     0.6681703083E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.584542         0.000000000        -3577.517725         0.000000000    
 nebbfgs> steps:   1981    -170.3608529         37.01674163       46.84%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.577910     to     -3564.057390     by      13.52051989     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.577910         0.000000000        -3564.057390         0.000000000    
 nebbfgs> Energy rose from     -3577.577910     to     -3576.857910     by     0.7200000651     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.577910         0.000000000        -3576.857910         0.000000000    
 nebbfgs> Energy rose from     -3577.577910     to     -3577.510982     by     0.6692783874E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.577910         0.000000000        -3577.510982         0.000000000    
 nebbfgs> steps:   1982    -170.3605366         37.01708906       46.83%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.571268     to     -3564.034506     by      13.53676171     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.571268         0.000000000        -3564.034506         0.000000000    
 nebbfgs> Energy rose from     -3577.571268     to     -3576.850147     by     0.7211206246     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.571268         0.000000000        -3576.850147         0.000000000    
 nebbfgs> Energy rose from     -3577.571268     to     -3577.504229     by     0.6703860899E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.571268         0.000000000        -3577.504229         0.000000000    
 nebbfgs> steps:   1983    -170.3602197         37.01744502       46.83%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.564614     to     -3564.011615     by      13.55299916     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.564614         0.000000000        -3564.011615         0.000000000    
 nebbfgs> Energy rose from     -3577.564614     to     -3576.842373     by     0.7222409587     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.564614         0.000000000        -3576.842373         0.000000000    
 nebbfgs> Energy rose from     -3577.564614     to     -3577.497465     by     0.6714935396E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.564614         0.000000000        -3577.497465         0.000000000    
 nebbfgs> steps:   1984    -170.3599024         37.01777300       46.83%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.557950     to     -3563.988711     by      13.56923891     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.557950         0.000000000        -3563.988711         0.000000000    
 nebbfgs> Energy rose from     -3577.557950     to     -3576.834589     by     0.7233609721     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.557950         0.000000000        -3576.834589         0.000000000    
 nebbfgs> Energy rose from     -3577.557950     to     -3577.490690     by     0.6726006054E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.557950         0.000000000        -3577.490690         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1985    -170.3595845         37.01810957       46.83%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.551274     to     -3563.965799     by      13.58547468     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.551274         0.000000000        -3563.965799         0.000000000    
 nebbfgs> Energy rose from     -3577.551274     to     -3576.826793     by     0.7244807677     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.551274         0.000000000        -3576.826793         0.000000000    
 nebbfgs> Energy rose from     -3577.551274     to     -3577.483903     by     0.6737074245E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.551274         0.000000000        -3577.483903         0.000000000    
 nebbfgs> steps:   1986    -170.3592661         37.01841796       46.82%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.544587     to     -3563.942875     by      13.60171245     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.544587         0.000000000        -3563.942875         0.000000000    
 nebbfgs> Energy rose from     -3577.544587     to     -3576.818987     by     0.7256002347     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.544587         0.000000000        -3576.818987         0.000000000    
 nebbfgs> Energy rose from     -3577.544587     to     -3577.477106     by     0.6748138527E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.544587         0.000000000        -3577.477106         0.000000000    
 nebbfgs> steps:   1987    -170.3589471         37.01873502       46.82%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.537890     to     -3563.919943     by      13.61794658     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.537890         0.000000000        -3563.919943         0.000000000    
 nebbfgs> Energy rose from     -3577.537890     to     -3576.811170     by     0.7267194907     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.537890         0.000000000        -3576.811170         0.000000000    
 nebbfgs> Energy rose from     -3577.537890     to     -3577.470298     by     0.6759200395E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.537890         0.000000000        -3577.470298         0.000000000    
 nebbfgs> steps:   1988    -170.3586277         37.01902370       46.82%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.531181     to     -3563.896998     by      13.63418240     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.531181         0.000000000        -3563.896998         0.000000000    
 nebbfgs> Energy rose from     -3577.531181     to     -3576.803342     by     0.7278384107     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.531181         0.000000000        -3576.803342         0.000000000    
 nebbfgs> Energy rose from     -3577.531181     to     -3577.463478     by     0.6770258291E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.531181         0.000000000        -3577.463478         0.000000000    
 nebbfgs> steps:   1989    -170.3583077         37.01932112       46.82%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.524461     to     -3563.874046     by      13.65041493     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.524461         0.000000000        -3563.874046         0.000000000    
 nebbfgs> Energy rose from     -3577.524461     to     -3576.795504     by     0.7289571257     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.524461         0.000000000        -3576.795504         0.000000000    
 nebbfgs> Energy rose from     -3577.524461     to     -3577.456648     by     0.6781313819E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.524461         0.000000000        -3577.456648         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1990    -170.3579871         37.01958998       46.82%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.517730     to     -3563.851081     by      13.66664885     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.517730         0.000000000        -3563.851081         0.000000000    
 nebbfgs> Energy rose from     -3577.517730     to     -3576.787655     by     0.7300754977     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.517730         0.000000000        -3576.787655         0.000000000    
 nebbfgs> Energy rose from     -3577.517730     to     -3577.449806     by     0.6792365315E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.517730         0.000000000        -3577.449806         0.000000000    
 nebbfgs> steps:   1991    -170.3576661         37.01986765       46.81%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.510988     to     -3563.828108     by      13.68287977     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.510988         0.000000000        -3563.828108         0.000000000    
 nebbfgs> Energy rose from     -3577.510988     to     -3576.779794     by     0.7311936701     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.510988         0.000000000        -3576.779794         0.000000000    
 nebbfgs> Energy rose from     -3577.510988     to     -3577.442954     by     0.6803414482E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.510988         0.000000000        -3577.442954         0.000000000    
 nebbfgs> steps:   1992    -170.3573445         37.02011659       46.81%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.504235     to     -3563.805123     by      13.69911182     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.504235         0.000000000        -3563.805123         0.000000000    
 nebbfgs> Energy rose from     -3577.504235     to     -3576.771924     by     0.7323114930     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.504235         0.000000000        -3576.771924         0.000000000    
 nebbfgs> Energy rose from     -3577.504235     to     -3577.436091     by     0.6814459562E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.504235         0.000000000        -3577.436091         0.000000000    
 nebbfgs> steps:   1993    -170.3570224         37.02037440       46.81%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.497471     to     -3563.782130     by      13.71534115     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.497471         0.000000000        -3563.782130         0.000000000    
 nebbfgs> Energy rose from     -3577.497471     to     -3576.764042     by     0.7334291207     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.497471         0.000000000        -3576.764042         0.000000000    
 nebbfgs> Energy rose from     -3577.497471     to     -3577.429216     by     0.6825502345E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.497471         0.000000000        -3577.429216         0.000000000    
 nebbfgs> steps:   1994    -170.3566998         37.02060330       46.81%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.490696     to     -3563.759125     by      13.73157133     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.490696         0.000000000        -3563.759125         0.000000000    
 nebbfgs> Energy rose from     -3577.490696     to     -3576.756150     by     0.7345463929     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.490696         0.000000000        -3576.756150         0.000000000    
 nebbfgs> Energy rose from     -3577.490696     to     -3577.422331     by     0.6836540991E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.490696         0.000000000        -3577.422331         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   1995    -170.3563767         37.02084116       46.80%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.483910     to     -3563.736111     by      13.74779905     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.483910         0.000000000        -3563.736111         0.000000000    
 nebbfgs> Energy rose from     -3577.483910     to     -3576.748247     by     0.7356634735     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.483910         0.000000000        -3576.748247         0.000000000    
 nebbfgs> Energy rose from     -3577.483910     to     -3577.415434     by     0.6847577366E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.483910         0.000000000        -3577.415434         0.000000000    
 nebbfgs> steps:   1996    -170.3560530         37.02104994       46.80%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.477113     to     -3563.713086     by      13.76402737     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.477113         0.000000000        -3563.713086         0.000000000    
 nebbfgs> Energy rose from     -3577.477113     to     -3576.740333     by     0.7367801931     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.477113         0.000000000        -3576.740333         0.000000000    
 nebbfgs> Energy rose from     -3577.477113     to     -3577.408527     by     0.6858609555E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.477113         0.000000000        -3577.408527         0.000000000    
 nebbfgs> steps:   1997    -170.3557288         37.02126776       46.80%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.470305     to     -3563.690051     by      13.78025345     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.470305         0.000000000        -3563.690051         0.000000000    
 nebbfgs> Energy rose from     -3577.470305     to     -3576.732408     by     0.7378967241     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.470305         0.000000000        -3576.732408         0.000000000    
 nebbfgs> Energy rose from     -3577.470305     to     -3577.401608     by     0.6869639494E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.470305         0.000000000        -3577.401608         0.000000000    
 nebbfgs> steps:   1998    -170.3554041         37.02145633       46.80%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.463486     to     -3563.667006     by      13.79647989     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.463486         0.000000000        -3563.667006         0.000000000    
 nebbfgs> Energy rose from     -3577.463486     to     -3576.724473     by     0.7390128890     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.463486         0.000000000        -3576.724473         0.000000000    
 nebbfgs> Energy rose from     -3577.463486     to     -3577.394679     by     0.6880665205E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.463486         0.000000000        -3577.394679         0.000000000    
 nebbfgs> steps:   1999    -170.3550788         37.02165401       46.80%  11.1             0.11945E-04        1000.0    
 nebbfgs> Energy rose from     -3577.456655     to     -3563.643951     by      13.81270430     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.456655         0.000000000        -3563.643951         0.000000000    
 nebbfgs> Energy rose from     -3577.456655     to     -3576.716527     by     0.7401288674     decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.456655         0.000000000        -3576.716527         0.000000000    
 nebbfgs> Energy rose from     -3577.456655     to     -3577.387739     by     0.6891688678E-01 decreasing step
 nebbfgs> ENOLD,ESPRINGOLD,ETOTAL,ESPRING=    -3577.456655         0.000000000        -3577.387739         0.000000000    
 nebbfgs> Increasing DNEB force constant to      1000.000000    
 nebbfgs> steps:   2000    -170.3547531         37.02182229       46.79%  11.1             0.11945E-04        1000.0    
 nebbfgs> Final DNEB force constant      1000.000000    
 newneb> mean image separation is       0.5030
 writeprofile> NEB profile was saved to file "neb.EofS"
 rwg> NEB coordinates were saved to xyz file "neb.xyz"
 Time to go through NEB:    6.2930439999999992     
 Reached maximal number of iterations limit.
 time= 6.29 sec (0. sec/iteration)
 Following    5 images are candidates for TS:    6    9   11   14   17  
 Index of first candidate is            7
bfgsts> WARNING - CONVU <= MINMAX - resetting CONVU
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.2681        -5.2681        -5.2681     -0.637919125268E-03  0.632651050267E-03  -170.029115383      1.90    
 secdiag> predicted and actual gradient components,=   -0.6352850878       -0.6352879838    
 xmylbfgs> Eigenvalue and RMS=    -5.268063480         1.896944900     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4955        -5.4955        -5.4955     -0.106795922329E-02  0.106246371101E-02  -170.029115383      3.89    
 secdiag> predicted and actual gradient components,=    -1.065211467        -1.065214651    
 xmylbfgs> Eigenvalue, RMS, % change=   -5.495492875        3.887650291        4.138471283     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.3410        -6.3410        -6.3410     -0.100819176268E-02  0.100185076681E-02  -170.029115383      1.46    
 secdiag> predicted and actual gradient components,=    -1.005021265        -1.005024932    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.340977753        1.455307286        13.33366732        16.92032861     after      2 steps, step: 0.0311722224
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7242        -6.7242        -6.7242     -0.110666006708E-02  0.109993583993E-02  -170.029115383     0.971    
 secdiag> predicted and actual gradient components,=    -1.103297954        -1.103302172    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.724207647       0.9708080898        5.699257286        18.27300460     after      3 steps, step: 0.0393566780
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.1410        -7.1410        -7.1410     -0.132378992595E-02  0.131664891273E-02  -170.029115383      1.18    
 secdiag> predicted and actual gradient components,=    -1.320219419        -1.320224411    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.140989452        1.178535934        5.836471378        11.20309314     after      4 steps, step: 0.0755496191
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.5528        -7.5528        -7.5529     -0.154698043076E-02  0.153942759158E-02  -170.029115383      1.27    
 secdiag> predicted and actual gradient components,=    -1.543204011        -1.543209481    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.552811407        1.268606400        5.452565049        10.97079903     after      5 steps, step: 0.0955318920
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.4817        -7.4817        -7.4818     -0.167632502530E-02  0.166884329471E-02  -170.029115383      2.71    
 secdiag> predicted and actual gradient components,=    -1.672584160        -1.672589982    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.481697296        2.706248674       0.9505077372        4.553884364     after      6 steps, step: 0.1442268581
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.8724        -7.8724        -7.8724     -0.168706683050E-02  0.167919444698E-02  -170.029115383     0.552    
 secdiag> predicted and actual gradient components,=    -1.683130639        -1.683136269    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.872352172       0.5515873611        4.962365350        4.059025279     after      7 steps, step: 0.0445806864
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.9144        -7.9144        -7.9145     -0.166907776554E-02  0.166116331613E-02  -170.029115383     0.427    
 secdiag> predicted and actual gradient components,=    -1.665120541        -1.665126105    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.914418502       0.4272814912       0.5315151007        5.467504729     after      8 steps, step: 0.0119872274
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.9937        -7.9936        -7.9937     -0.168342038052E-02  0.167542671448E-02  -170.029115383     0.342    
 secdiag> predicted and actual gradient components,=    -1.679423548        -1.679429193    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.993635759       0.3418423723       0.9910040917        1.517251856     after      9 steps, step: 0.0359459079
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.9995        -7.9995        -7.9996     -0.172441773302E-02  0.171641820245E-02  -170.029115383     0.796    
 secdiag> predicted and actual gradient components,=    -1.720417968        -1.720423625    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.999499115       0.7964509269       0.7329654413E-01    1.063574264     after     10 steps, step: 0.0390393605
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0359        -8.0359        -8.0359     -0.173574835853E-02  0.172771247128E-02  -170.029115383     0.221    
 secdiag> predicted and actual gradient components,=    -1.731730415        -1.731736217    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.035856217       0.2212337650       0.4524359415       0.5254008657     after     11 steps, step: 0.0077224640
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0432        -8.0431        -8.0432     -0.174724264059E-02  0.173919946943E-02  -170.029115383     0.151    
 secdiag> predicted and actual gradient components,=    -1.743221055        -1.743226928    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.043140152       0.1512645985       0.9056082938E-01   0.5425870411     after     12 steps, step: 0.0054608066
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0523        -8.0523        -8.0523     -0.177716628636E-02  0.176911398790E-02  -170.029115383     0.144    
 secdiag> predicted and actual gradient components,=    -1.773140137        -1.773146131    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.052267120       0.1439228746       0.1133465703       0.2038047521     after     13 steps, step: 0.0136983107
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0539        -8.0538        -8.0539     -0.177100258551E-02  0.176294871898E-02  -170.029115383     0.351    
 secdiag> predicted and actual gradient components,=    -1.766975652        -1.766981739    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.053835028       0.3511694896       0.1946783660E-01   0.1327923408     after     14 steps, step: 0.0136604821
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0602        -8.0602        -8.0603     -0.178930555785E-02  0.178124531996E-02  -170.029115383     0.878E-01
 secdiag> predicted and actual gradient components,=    -1.785275439        -1.785281512    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.060206284       0.8778044812E-01   0.7904582579E-01   0.9849827388E-01 after     15 steps, step: 0.0034747101
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0615        -8.0614        -8.0615     -0.178770545756E-02  0.177964398853E-02  -170.029115383     0.580E-01
 secdiag> predicted and actual gradient components,=    -1.783674723        -1.783680778    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.061437472       0.5800750553E-01   0.1527256016E-01   0.9430631364E-01 after     16 steps, step: 0.0021188241
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0628        -8.0628        -8.0628     -0.178296537996E-02  0.177490258500E-02  -170.029115383     0.613E-01
 secdiag> predicted and actual gradient components,=    -1.778933982        -1.778940022    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.062763549       0.6133470427E-01   0.1644692511E-01   0.3171697340E-01 after     17 steps, step: 0.0041591825
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0633        -8.0633        -8.0634     -0.177526039317E-02  0.176719704876E-02  -170.029115383     0.935E-01
 secdiag> predicted and actual gradient components,=    -1.771228721        -1.771234750    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.063313093       0.9347965358E-01   0.6815368682E-02   0.2326117287E-01 after     18 steps, step: 0.0044672808
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0638        -8.0638        -8.0638     -0.177618816991E-02  0.176812437303E-02  -170.029115383     0.346E-01
 secdiag> predicted and actual gradient components,=    -1.772156271        -1.772162306    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.063765637       0.3458396357E-01   0.5612068995E-02   0.1242705519E-01 after     19 steps, step: 0.0015797130
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0639        -8.0638        -8.0639     -0.177639275773E-02  0.176832887897E-02  -170.029115383     0.178E-01
 secdiag> predicted and actual gradient components,=    -1.772360818        -1.772366857    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.063847534       0.1775591217E-01   0.1015600728E-02   0.6627612727E-02 after     20 steps, step: 0.0006485690
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0639        -8.0639        -8.0640     -0.177621258888E-02  0.176814864676E-02  -170.029115383     0.112E-01
 secdiag> predicted and actual gradient components,=    -1.772180618        -1.772186660    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.063910911       0.1119698595E-01   0.7859342789E-03   0.1801527025E-02 after     21 steps, step: 0.0004737980
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0640     -0.177578467640E-02  0.176772067852E-02  -170.029115383     0.101E-01
 secdiag> predicted and actual gradient components,=    -1.771752677        -1.771758722    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.063966730       0.1012508496E-01   0.6922081493E-03   0.1478136988E-02 after     22 steps, step: 0.0008875468
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0640     -0.177423475512E-02  0.176617075977E-02  -170.029115383     0.253E-01
 secdiag> predicted and actual gradient components,=    -1.770202757        -1.770208798    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.063964089       0.2534889366E-01   0.3275018552E-04   0.6594581905E-03 after     23 steps, step: 0.0009567451
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177481146773E-02  0.176674743972E-02  -170.029115383     0.562E-02
 secdiag> predicted and actual gradient components,=    -1.770779454        -1.770785496    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.063996863       0.5623434465E-02   0.4064171505E-03   0.3736670981E-03 after     24 steps, step: 0.0002265802
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177470843298E-02  0.176664440096E-02  -170.029115383     0.376E-02
 secdiag> predicted and actual gradient components,=    -1.770676417        -1.770682458    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064000780       0.3763009868E-02   0.4856881579E-04   0.4549857689E-03 after     25 steps, step: 0.0000922953
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177427398697E-02  0.176620994966E-02  -170.029115383     0.374E-02
 secdiag> predicted and actual gradient components,=    -1.770241968        -1.770248008    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064006168       0.3735373180E-02   0.6682462166E-04   0.1153934050E-03 after     26 steps, step: 0.0002472493
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177384635958E-02  0.176578231810E-02  -170.029115383     0.492E-02
 secdiag> predicted and actual gradient components,=    -1.769814339        -1.769820377    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064010348       0.4919127262E-02   0.5183454718E-04   0.1186591342E-03 after     27 steps, step: 0.0002844571
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177324709560E-02  0.176518305187E-02  -170.029115383     0.417E-02
 secdiag> predicted and actual gradient components,=    -1.769215074        -1.769221110    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064012581       0.4174982725E-02   0.2768423168E-04   0.7951876451E-04 after     28 steps, step: 0.0002778199
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177336795997E-02  0.176530391465E-02  -170.029115383     0.204E-02
 secdiag> predicted and actual gradient components,=    -1.769335937        -1.769341974    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064014101       0.2035776586E-02   0.1885883094E-04   0.4654305740E-04 after     29 steps, step: 0.0000613939
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177336494775E-02  0.176530090133E-02  -170.029115383     0.165E-02
 secdiag> predicted and actual gradient components,=    -1.769332925        -1.769338961    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064015208       0.1646944254E-02   0.1372526090E-04   0.3258408925E-04 after     30 steps, step: 0.0000916850
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177331260210E-02  0.176524855488E-02  -170.029115383     0.156E-02
 secdiag> predicted and actual gradient components,=    -1.769280578        -1.769286614    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064016026       0.1559475556E-02   0.1014062086E-04   0.2386588037E-04 after     31 steps, step: 0.0001234094
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177298488134E-02  0.176492083412E-02  -170.029115383     0.326E-02
 secdiag> predicted and actual gradient components,=    -1.768952858        -1.768958893    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064015986       0.3260466022E-02   0.4952973972E-06   0.9645323517E-05 after     32 steps, step: 0.0001496395
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177314768510E-02  0.176508363722E-02  -170.029115383     0.744E-03
 secdiag> predicted and actual gradient components,=    -1.769115661        -1.769121696    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064016569       0.7442395126E-03   0.7228054747E-05   0.6732757385E-05 after     33 steps, step: 0.0000400193
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177315473491E-02  0.176509068703E-02  -170.029115383     0.555E-03
 secdiag> predicted and actual gradient components,=    -1.769122711        -1.769128746    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064016647       0.5552924270E-03   0.9741602742E-06   0.8202214950E-05 after     34 steps, step: 0.0000141105
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177312988237E-02  0.176506583441E-02  -170.029115383     0.533E-03
 secdiag> predicted and actual gradient components,=    -1.769097858        -1.769103894    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064016782       0.5329647122E-03   0.1667560478E-05   0.2641720736E-05 after     35 steps, step: 0.0000450233
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177304453277E-02  0.176498048469E-02  -170.029115383     0.118E-02
 secdiag> predicted and actual gradient components,=    -1.769012509        -1.769018544    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064016824       0.1180480242E-02   0.5185224140E-06   0.2186082883E-05 after     36 steps, step: 0.0000515761
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.0640        -8.0640        -8.0641     -0.177305268210E-02  0.176498863399E-02  -170.029115383     0.343E-03
 secdiag> predicted and actual gradient components,=    -1.769020658        -1.769026693    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.064016908       0.3434548958E-03   0.1049186094E-05   0.1567708502E-05 after     37 steps, step: 0.0000161170
 xmylbfgs> Smallest eigenvalue converged in   37 steps. Eigenvalue=     -8.0640169 RMS force=      0.0003435 % changes=    0.10492E-05    0.15677E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0015163987
 beig> Overlap with previous vector=      0.9200913
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.176903E+01   -0.806402E+01 -0.100000E+00  0.110000E+00    0.148934E+00
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.89703915336909290        0.8819207246     after      0 steps
 energy increase:    -169.897039153369     to     -168.698205473398     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.97039051548841826        0.5350665582     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -170.04589761917708302        0.3844110221     after      2 steps, step:  0.20078E-01
 mylbfgs> Energy and RMS force=    -170.09828664819735877        0.3974627613     after      3 steps, step:  0.21011E-01
 mylbfgs> Energy and RMS force=    -170.17960801580747443        0.3535187102     after      4 steps, step:  0.46842E-01
 energy increase:    -170.179608015807     to     -170.171891671446     decreasing step to  0.67381313E-02
 mylbfgs> Energy and RMS force=    -170.19177213345545852        0.3076886135     after      5 steps, step:  0.67381E-02
 mylbfgs> Energy and RMS force=    -170.24866926099147690        0.2397935987     after      6 steps, step:  0.51336E-01
 mylbfgs> Energy and RMS force=    -170.28089424150039122        0.2156155750     after      7 steps, step:  0.32921E-01
 energy increase:    -170.280894241500     to     -170.272922390926     decreasing step to  0.68757779E-02
 mylbfgs> Energy and RMS force=    -170.28818039809695506        0.1962494375     after      8 steps, step:  0.68758E-02
 mylbfgs> Energy and RMS force=    -170.32073657892894403        0.1191844283     after      9 steps, step:  0.52645E-01
 mylbfgs> Energy and RMS force=    -170.33156459057926213        0.1486894305     after     10 steps, step:  0.18699E-01
 mylbfgs> Energy and RMS force=    -170.33940548508576285        0.1186824406     after     11 steps, step:  0.22235E-01
 mylbfgs> Energy and RMS force=    -170.34271094840073602        0.7448927892E-01 after     12 steps, step:  0.56410E-02
 mylbfgs> Energy and RMS force=    -170.34511324729402304        0.6890378721E-01 after     13 steps, step:  0.54927E-02
 mylbfgs> Energy and RMS force=    -170.34805239848319047        0.6362022019E-01 after     14 steps, step:  0.13125E-01
 energy increase:    -170.348052398483     to     -170.347500668775     decreasing step to  0.11532830E-02
 mylbfgs> Energy and RMS force=    -170.34837498296855074        0.5180677269E-01 after     15 steps, step:  0.11533E-02
 mylbfgs> Energy and RMS force=    -170.34936068399136389        0.2749643519E-01 after     16 steps, step:  0.64273E-02
 mylbfgs> Energy and RMS force=    -170.34969726607343432        0.2470335979E-01 after     17 steps, step:  0.26064E-02
 mylbfgs> Energy and RMS force=    -170.34992195988127150        0.3678630175E-01 after     18 steps, step:  0.41848E-02
 mylbfgs> Energy and RMS force=    -170.35009134705231304        0.1407763985E-01 after     19 steps, step:  0.15374E-02
 mylbfgs> Energy and RMS force=    -170.35013236003570114        0.8341446257E-02 after     20 steps, step:  0.64918E-03
 bfgsts> RMS grad=    0.9235092829E-01 subspace grad=    0.8341446257E-02 unscaled EF step length=    0.2097239619    

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.5683        -4.5682        -4.5683     -0.984287757063E-03  0.979719502425E-03  -170.350132360      2.12    
 secdiag> predicted and actual gradient components,=   -0.9820036297       -0.9820076880    
 xmylbfgs> Eigenvalue and RMS=    -4.568210193         2.117976635     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.0922        -4.0922        -4.0922     -0.978658457370E-03  0.974566253177E-03  -170.350132360      4.12    
 secdiag> predicted and actual gradient components,=   -0.9766123553       -0.9766168561    
 xmylbfgs> Eigenvalue, RMS, % change=   -4.092161025        4.122036811        11.63319734     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.1867        -5.1866        -5.1867     -0.982848698300E-03  0.977662041521E-03  -170.350132360     0.640    
 secdiag> predicted and actual gradient components,=   -0.9802553699       -0.9802596437    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.186612386       0.6395054200        21.10146815        11.92304624     after      2 steps, step: 0.0519069130
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.2374        -5.2373        -5.2374     -0.982622615709E-03  0.977385254600E-03  -170.350132360     0.439    
 secdiag> predicted and actual gradient components,=   -0.9800039352       -0.9800082348    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.237316888       0.4389784020       0.9681389000        21.86531553     after      3 steps, step: 0.0092229830
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.3161        -5.3160        -5.3161     -0.981020119070E-03  0.975704065780E-03  -170.350132360     0.432    
 secdiag> predicted and actual gradient components,=   -0.9783620924       -0.9783664236    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.316009860       0.4324582201        1.480301467        2.434108992     after      4 steps, step: 0.0306050704
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.3426        -5.3425        -5.3426     -0.979826468949E-03  0.974483917844E-03  -170.350132360     0.700    
 secdiag> predicted and actual gradient components,=   -0.9771551934       -0.9771595192    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.342509079       0.7003748963       0.4960069870        1.968966055     after      5 steps, step: 0.0247202999
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.3744        -5.3744        -5.3745     -0.979451960319E-03  0.974077529008E-03  -170.350132360     0.369    
 secdiag> predicted and actual gradient components,=   -0.9767647447       -0.9767690353    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.374389458       0.3688596341       0.5931907217        1.086255441     after      6 steps, step: 0.0082923488
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4059        -5.4058        -5.4059     -0.978298239318E-03  0.972892372630E-03  -170.350132360     0.252    
 secdiag> predicted and actual gradient components,=   -0.9755953060       -0.9755995309    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.405825757       0.2523238339       0.5815263032        1.171267465     after      7 steps, step: 0.0203547595
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4216        -5.4215        -5.4216     -0.977229825907E-03  0.971808264325E-03  -170.350132360     0.235    
 secdiag> predicted and actual gradient components,=   -0.9745190451       -0.9745232591    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.421521392       0.2350169467       0.2895060908       0.8693488399     after      8 steps, step: 0.0150182783
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4255        -5.4254        -5.4255     -0.975065826651E-03  0.969640359983E-03  -170.350132360     0.450    
 secdiag> predicted and actual gradient components,=   -0.9723530933       -0.9723573307    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.425427529       0.4498080264       0.7199685951E-01   0.3612945150     after      9 steps, step: 0.0254845741
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4363        -5.4362        -5.4363     -0.974960830717E-03  0.969524573122E-03  -170.350132360     0.161    
 secdiag> predicted and actual gradient components,=   -0.9722427019       -0.9722469390    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.436218505       0.1608743248       0.1985015089       0.2703554535     after     10 steps, step: 0.0062568115
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4380        -5.4379        -5.4380     -0.975408038187E-03  0.969970053433E-03  -170.350132360     0.400E-01
 secdiag> predicted and actual gradient components,=   -0.9726890458       -0.9726932781    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.437945420       0.4002668045E-01   0.3175675059E-01   0.2301952219     after     11 steps, step: 0.0045887858
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4382        -5.4381        -5.4382     -0.975369214615E-03  0.969931030454E-03  -170.350132360     0.277E-01
 secdiag> predicted and actual gradient components,=   -0.9726501225       -0.9726543518    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438144898       0.2771149505E-01   0.3668124680E-02   0.3542371040E-01 after     12 steps, step: 0.0007127189
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4384        -5.4384        -5.4385     -0.975250754948E-03  0.969812318573E-03  -170.350132360     0.260E-01
 secdiag> predicted and actual gradient components,=   -0.9725315368       -0.9725357552    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438397158       0.2597218795E-01   0.4638500709E-02   0.8306455243E-02 after     13 steps, step: 0.0017184430
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4386        -5.4385        -5.4386     -0.975142952626E-03  0.969704399949E-03  -170.350132360     0.324E-01
 secdiag> predicted and actual gradient components,=   -0.9724236763       -0.9724278839    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438513445       0.3238467262E-01   0.2138219138E-02   0.6776620665E-02 after     14 steps, step: 0.0016603258
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4386        -5.4386        -5.4387     -0.975115453599E-03  0.969676816254E-03  -170.350132360     0.136E-01
 secdiag> predicted and actual gradient components,=   -0.9723961349       -0.9724003353    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438598188       0.1362841579E-01   0.1558185805E-02   0.3696371625E-02 after     15 steps, step: 0.0007697003
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4387        -5.4386        -5.4387     -0.975127156210E-03  0.969688490869E-03  -170.350132360     0.113E-01
 secdiag> predicted and actual gradient components,=   -0.9724078235       -0.9724120232    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438626141       0.1126456203E-01   0.5139591985E-03   0.2072136995E-02 after     16 steps, step: 0.0002967221
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4387        -5.4387        -5.4387     -0.975150162844E-03  0.969711454900E-03  -170.350132360     0.112E-01
 secdiag> predicted and actual gradient components,=   -0.9724308089       -0.9724350040    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438668705       0.1116721416E-01   0.7826265766E-03   0.1296581753E-02 after     17 steps, step: 0.0009401521
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4387        -5.4387        -5.4388     -0.975178171984E-03  0.969739446276E-03  -170.350132360     0.165E-01
 secdiag> predicted and actual gradient components,=   -0.9724588091       -0.9724629984    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438686406       0.1648056110E-01   0.3254667466E-03   0.1108090776E-02 after     18 steps, step: 0.0007876505
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4387        -5.4387        -5.4388     -0.975176757237E-03  0.969738016153E-03  -170.350132360     0.640E-02
 secdiag> predicted and actual gradient components,=   -0.9724573867       -0.9724615761    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438701829       0.6403904414E-02   0.2835672504E-03   0.6090330741E-03 after     19 steps, step: 0.0001452601
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4387        -5.4387        -5.4388     -0.975180144223E-03  0.969741397370E-03  -170.350132360     0.381E-02
 secdiag> predicted and actual gradient components,=   -0.9724607708       -0.9724649592    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438707667       0.3813895704E-02   0.1073423030E-03   0.3909092491E-03 after     20 steps, step: 0.0002034543
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975183083654E-03  0.969744333588E-03  -170.350132360     0.366E-02
 secdiag> predicted and actual gradient components,=   -0.9724637086       -0.9724678965    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438710863       0.3655308411E-02   0.5876225965E-04   0.1661044996E-03 after     21 steps, step: 0.0001700068
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975185936824E-03  0.969747181841E-03  -170.350132360     0.319E-02
 secdiag> predicted and actual gradient components,=   -0.9724665593       -0.9724707480    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438715707       0.3193456852E-02   0.8907902135E-04   0.1478412287E-03 after     22 steps, step: 0.0003357743
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975195807484E-03  0.969757056197E-03  -170.350132360     0.943E-02
 secdiag> predicted and actual gradient components,=   -0.9724764318       -0.9724806214    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438712130       0.9430747525E-02   0.6577635107E-04   0.2330272887E-04 after     23 steps, step: 0.0002799632
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975190558961E-03  0.969751802387E-03  -170.350132360     0.154E-02
 secdiag> predicted and actual gradient components,=   -0.9724711807       -0.9724753701    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438717300       0.1535329753E-02   0.9506215633E-04   0.2928586778E-04 after     24 steps, step: 0.0001499988
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975191600048E-03  0.969752843218E-03  -170.350132360     0.116E-02
 secdiag> predicted and actual gradient components,=   -0.9724722216       -0.9724764112    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438717594       0.1164940449E-02   0.5411278456E-05   0.1004734296E-03 after     25 steps, step: 0.0000249561
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975198811858E-03  0.969760054346E-03  -170.350132360     0.128E-02
 secdiag> predicted and actual gradient components,=   -0.9724794331       -0.9724836238    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438718344       0.1284936078E-02   0.1377372496E-04   0.1918500267E-04 after     26 steps, step: 0.0001366862
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975204770583E-03  0.969766012872E-03  -170.350132360     0.247E-02
 secdiag> predicted and actual gradient components,=   -0.9724853917       -0.9724895830    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438718456       0.2469966918E-02   0.2061131868E-05   0.1583485654E-04 after     27 steps, step: 0.0000916684
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975204658488E-03  0.969765900464E-03  -170.350132360     0.927E-03
 secdiag> predicted and actual gradient components,=   -0.9724852795       -0.9724894707    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438718748       0.9271203548E-03   0.5381584437E-05   0.7442716194E-05 after     28 steps, step: 0.0000175467
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975206121097E-03  0.969767362989E-03  -170.350132360     0.538E-03
 secdiag> predicted and actual gradient components,=   -0.9724867420       -0.9724909332    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438718884       0.5375008280E-03   0.2487767276E-05   0.7869351579E-05 after     29 steps, step: 0.0000269500
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975208389690E-03  0.969769631496E-03  -170.350132360     0.625E-03
 secdiag> predicted and actual gradient components,=   -0.9724890106       -0.9724932018    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438718993       0.6253969510E-03   0.2015818000E-05   0.4503585226E-05 after     30 steps, step: 0.0000426070
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4388        -5.4387        -5.4388     -0.975209871882E-03  0.969771113517E-03  -170.350132360     0.465E-03
 secdiag> predicted and actual gradient components,=   -0.9724904927       -0.9724946840    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.438719092       0.4650330629E-03   0.1811391763E-05   0.3827209726E-05 after     31 steps, step: 0.0000472430
 xmylbfgs> Smallest eigenvalue converged in   31 steps. Eigenvalue=     -5.4387191 RMS force=      0.0004650 % changes=    0.18114E-05    0.38272E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0045616434
 beig> Overlap with previous vector=      0.9902320
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.972495E+00   -0.543872E+01 -0.110000E+00  0.121000E+00    0.754481E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.27871979606979380        0.4758380304E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -170.28037943280179434        0.2915506276E-01 after      1 steps, step:  0.11380E-01
 mylbfgs> Energy and RMS force=    -170.28068840995260302        0.3509909712E-01 after      2 steps, step:  0.33554E-02
 mylbfgs> Energy and RMS force=    -170.28093653381262129        0.1449338536E-01 after      3 steps, step:  0.18171E-02
 mylbfgs> Energy and RMS force=    -170.28101929921783153        0.1099768601E-01 after      4 steps, step:  0.11795E-02
 mylbfgs> Energy and RMS force=    -170.28110517111309719        0.1035115094E-01 after      5 steps, step:  0.16831E-02
 mylbfgs> Energy and RMS force=    -170.28112684193746418        0.1752411621E-01 after      6 steps, step:  0.18611E-02
 mylbfgs> Energy and RMS force=    -170.28116936111013047        0.4540669225E-02 after      7 steps, step:  0.44206E-03
 mylbfgs> Energy and RMS force=    -170.28117652713416419        0.3072709733E-02 after      8 steps, step:  0.25482E-03
 mylbfgs> Energy and RMS force=    -170.28118387021478952        0.2861929151E-02 after      9 steps, step:  0.41277E-03
 mylbfgs> Energy and RMS force=    -170.28118909952704030        0.3106576029E-02 after     10 steps, step:  0.50677E-03
 mylbfgs> Energy and RMS force=    -170.28118979193939708        0.3231849027E-02 after     11 steps, step:  0.41418E-03
 mylbfgs> Energy and RMS force=    -170.28119149829214507        0.7815718540E-03 after     12 steps, step:  0.16733E-03
 mylbfgs> Energy and RMS force=    -170.28119173547796095        0.6502812907E-03 after     13 steps, step:  0.38877E-04
 mylbfgs> Energy and RMS force=    -170.28119224581257640        0.7123394174E-03 after     14 steps, step:  0.14123E-03
 mylbfgs> Energy and RMS force=    -170.28119219087199099        0.1571960780E-02 after     15 steps, step:  0.13987E-03
 mylbfgs> Energy and RMS force=    -170.28119251685623681        0.3985551472E-03 after     16 steps, step:  0.43061E-04
 mylbfgs> Energy and RMS force=    -170.28119257145792176        0.2564312513E-03 after     17 steps, step:  0.24726E-04
 mylbfgs> Energy and RMS force=    -170.28119264251040477        0.2262807426E-03 after     18 steps, step:  0.57540E-04
 mylbfgs> Energy and RMS force=    -170.28119266814638877        0.2534163552E-03 after     19 steps, step:  0.41109E-04
 mylbfgs> Energy and RMS force=    -170.28119267599421960        0.1571775580E-03 after     20 steps, step:  0.25000E-04
 bfgsts> RMS grad=    0.2508462940E-01 subspace grad=    0.1571775580E-03 unscaled EF step length=    0.1734312069    

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.0043        -6.0042        -6.0043     -0.270831788669E-03  0.264827494988E-03  -170.281192676      1.51    
 secdiag> predicted and actual gradient components,=   -0.2678296418       -0.2678252978    
 xmylbfgs> Eigenvalue and RMS=    -6.004248917         1.514101084     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.1346        -5.1346        -5.1347     -0.269063508256E-03  0.263928893332E-03  -170.281192676      4.86    
 secdiag> predicted and actual gradient components,=   -0.2664962008       -0.2664957941    
 xmylbfgs> Eigenvalue, RMS, % change=   -5.134573348        4.856362168        16.93764039     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4251        -6.4250        -6.4251     -0.270736769181E-03  0.264311689989E-03  -170.281192676     0.794    
 secdiag> predicted and actual gradient components,=   -0.2675242296       -0.2675216953    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.425035960       0.7938819196        20.08490878        6.549178013     after      2 steps, step: 0.0569129086
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4998        -6.4998        -6.4999     -0.270669585660E-03  0.264169771469E-03  -170.281192676     0.583    
 secdiag> predicted and actual gradient components,=   -0.2674196786       -0.2674173349    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.499771583       0.5827385694        1.149819227        21.00378787     after      3 steps, step: 0.0109890372
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.6765        -6.6764        -6.6765     -0.269728350958E-03  0.263051865062E-03  -170.281192676     0.515    
 secdiag> predicted and actual gradient components,=   -0.2663901080       -0.2663889160    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.676445712       0.5151121114        2.646230292        3.765622654     after      4 steps, step: 0.0537439120
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.6798        -6.6798        -6.6799     -0.269023929491E-03  0.262344089379E-03  -170.281192676      1.05    
 secdiag> predicted and actual gradient components,=   -0.2656840094       -0.2656831695    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.679801400        1.053646993       0.5023634171E-01    2.695137264     after      5 steps, step: 0.0326150299
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7343        -6.7342        -6.7343     -0.269044250047E-03  0.262309983839E-03  -170.281192676     0.287    
 secdiag> predicted and actual gradient components,=   -0.2656771169       -0.2656763779    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.734227447       0.2865316042       0.8082003162       0.8580306476     after      6 steps, step: 0.0086441851
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7439        -6.7439        -6.7440     -0.268982033845E-03  0.262238101811E-03  -170.281192676     0.159    
 secdiag> predicted and actual gradient components,=   -0.2656100678       -0.2656093712    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.743893390       0.1594648854       0.1433288146       0.9503707468     after      7 steps, step: 0.0050783589
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7518        -6.7518        -6.7519     -0.268832753193E-03  0.262080933339E-03  -170.281192676     0.142    
 secdiag> predicted and actual gradient components,=   -0.2654568433       -0.2654561983    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.751781513       0.1415729033       0.1168302519       0.2599916150     after      8 steps, step: 0.0087816180
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7567        -6.7566        -6.7567     -0.268725710953E-03  0.261969029509E-03  -170.281192676     0.932E-01
 secdiag> predicted and actual gradient components,=   -0.2653473702       -0.2653467463    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.756643384       0.9316647230E-01   0.7195689582E-01   0.1887030803     after      9 steps, step: 0.0077892064
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7578        -6.7578        -6.7578     -0.268652227646E-03  0.261894422465E-03  -170.281192676     0.115    
 secdiag> predicted and actual gradient components,=   -0.2652733251       -0.2652727197    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.757767066       0.1151556256       0.1662800800E-01   0.8857293883E-01 after     10 steps, step: 0.0061299771
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7588        -6.7588        -6.7588     -0.268656818037E-03  0.261898006983E-03  -170.281192676     0.454E-01
 secdiag> predicted and actual gradient components,=   -0.2652774125       -0.2652767850    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.758772846       0.4535080436E-01   0.1488110881E-01   0.3150664238E-01 after     11 steps, step: 0.0016992782
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7591        -6.7591        -6.7591     -0.268665160775E-03  0.261906052060E-03  -170.281192676     0.328E-01
 secdiag> predicted and actual gradient components,=   -0.2652856064       -0.2652849741    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759070452       0.3284143444E-01   0.4403056178E-02   0.1928350977E-01 after     12 steps, step: 0.0010448914
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7595        -6.7595        -6.7595     -0.268662175927E-03  0.261902668967E-03  -170.281192676     0.266E-01
 secdiag> predicted and actual gradient components,=   -0.2652824224       -0.2652817918    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759468542       0.2660878604E-01   0.5889374706E-02   0.1029217157E-01 after     13 steps, step: 0.0024925182
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7596        -6.7595        -6.7596     -0.268633800488E-03  0.261874230148E-03  -170.281192676     0.650E-01
 secdiag> predicted and actual gradient components,=   -0.2652540153       -0.2652533900    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759531898       0.6496857153E-01   0.9372725252E-03   0.6826592031E-02 after     14 steps, step: 0.0031372018
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7598        -6.7598        -6.7599     -0.268632383182E-03  0.261872565858E-03  -170.281192676     0.187E-01
 secdiag> predicted and actual gradient components,=   -0.2652524745       -0.2652518528    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759778810       0.1868195459E-01   0.3652663288E-02   0.4589901578E-02 after     15 steps, step: 0.0006149976
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7598        -6.7599     -0.268625726335E-03  0.261865857055E-03  -170.281192676     0.110E-01
 secdiag> predicted and actual gradient components,=   -0.2652457917       -0.2652451719    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759830800       0.1103544665E-01   0.7691032043E-03   0.4421738399E-02 after     16 steps, step: 0.0004860550
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7599        -6.7600     -0.268614059479E-03  0.261854147908E-03  -170.281192676     0.111E-01
 secdiag> predicted and actual gradient components,=   -0.2652341037       -0.2652334870    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759873082       0.1106251564E-01   0.6254940593E-03   0.1394592453E-02 after     17 steps, step: 0.0008533040
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7599        -6.7599     -0.268605363800E-03  0.261845453451E-03  -170.281192676     0.260E-01
 secdiag> predicted and actual gradient components,=   -0.2652254086       -0.2652247949    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759871897       0.2604763520E-01   0.1753517609E-04   0.6079589929E-03 after     18 steps, step: 0.0008866200
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7599        -6.7600     -0.268605983194E-03  0.261846040672E-03  -170.281192676     0.463E-02
 secdiag> predicted and actual gradient components,=   -0.2652260119       -0.2652253984    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759904105       0.4626967487E-02   0.4764610297E-03   0.4589259372E-03 after     19 steps, step: 0.0002293632
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7599        -6.7600     -0.268606818821E-03  0.261846873912E-03  -170.281192676     0.278E-02
 secdiag> predicted and actual gradient components,=   -0.2652268464       -0.2652262331    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759906489       0.2777595026E-02   0.3526905022E-04   0.5117299119E-03 after     20 steps, step: 0.0000774772
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7599        -6.7600     -0.268607989057E-03  0.261848041816E-03  -170.281192676     0.250E-02
 secdiag> predicted and actual gradient components,=   -0.2652280154       -0.2652274025    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759908815       0.2497640696E-02   0.3439474226E-04   0.6966378036E-04 after     21 steps, step: 0.0001358277
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7599        -6.7600     -0.268610165733E-03  0.261850216702E-03  -170.281192676     0.205E-02
 secdiag> predicted and actual gradient components,=   -0.2652301912       -0.2652295780    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759910540       0.2046157984E-02   0.2552044807E-04   0.5991518155E-04 after     22 steps, step: 0.0001396863
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7599        -6.7600     -0.268613392137E-03  0.261853443106E-03  -170.281192676     0.406E-02
 secdiag> predicted and actual gradient components,=   -0.2652334176       -0.2652328022    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759910513       0.4061841220E-02   0.3947258917E-06   0.2512572228E-04 after     23 steps, step: 0.0001651239
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7599        -6.7600     -0.268612877591E-03  0.261852927650E-03  -170.281192676     0.988E-03
 secdiag> predicted and actual gradient components,=   -0.2652329026       -0.2652322879    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759911454       0.9884537838E-03   0.1392274957E-04   0.1352802373E-04 after     24 steps, step: 0.0000514161
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7599        -6.7599        -6.7600     -0.268613102662E-03  0.261853152665E-03  -170.281192676     0.718E-03
 secdiag> predicted and actual gradient components,=   -0.2652331277       -0.2652325128    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759911589       0.7179680942E-03   0.1996578227E-05   0.1591932752E-04 after     25 steps, step: 0.0000171983
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7600        -6.7599        -6.7600     -0.268614288530E-03  0.261854338191E-03  -170.281192676     0.714E-03
 secdiag> predicted and actual gradient components,=   -0.2652343134       -0.2652336978    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759911819       0.7136500507E-03   0.3399307278E-05   0.5395885437E-05 after     26 steps, step: 0.0000618154
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7600        -6.7599        -6.7600     -0.268615037953E-03  0.261855087587E-03  -170.281192676     0.182E-02
 secdiag> predicted and actual gradient components,=   -0.2652350628       -0.2652344468    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759911784       0.1821073822E-02   0.5240573722E-06   0.2875249924E-05 after     27 steps, step: 0.0000574575
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7600        -6.7599        -6.7600     -0.268614924209E-03  0.261854973729E-03  -170.281192676     0.461E-03
 secdiag> predicted and actual gradient components,=   -0.2652349490       -0.2652343330    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.759911930       0.4614004229E-03   0.2173862360E-05   0.1649804999E-05 after     28 steps, step: 0.0000164691
 xmylbfgs> Smallest eigenvalue converged in   28 steps. Eigenvalue=     -6.7599119 RMS force=      0.0004614 % changes=    0.21739E-05    0.16498E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0010920019
 beig> Overlap with previous vector=      0.9902859
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.265234E+00   -0.675991E+01 -0.391761E-01  0.133100E+00    0.283531E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.27590661469048428        0.8403392967E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -170.27599183627103230        0.3554700775E-02 after      1 steps, step:  0.30002E-02
 mylbfgs> Energy and RMS force=    -170.27597496624767359        0.1188488032E-01 after      2 steps, step:  0.95862E-03
 mylbfgs> Energy and RMS force=    -170.27599959383420014        0.1370919017E-02 after      3 steps, step:  0.48900E-03
 mylbfgs> Energy and RMS force=    -170.27600018055278497        0.9746952877E-03 after      4 steps, step:  0.60057E-04
 mylbfgs> Energy and RMS force=    -170.27600128539407365        0.9259687201E-03 after      5 steps, step:  0.19129E-03
 mylbfgs> Energy and RMS force=    -170.27600213285410291        0.1062755897E-02 after      6 steps, step:  0.19803E-03
 mylbfgs> Energy and RMS force=    -170.27600246133337691        0.1585612420E-02 after      7 steps, step:  0.34011E-03
 mylbfgs> Energy and RMS force=    -170.27600296494620125        0.3971933750E-03 after      8 steps, step:  0.77103E-04
 mylbfgs> Energy and RMS force=    -170.27600301671969873        0.2208661167E-03 after      9 steps, step:  0.27369E-04
 mylbfgs> Energy and RMS force=    -170.27600305175963058        0.1656968655E-03 after     10 steps, step:  0.27783E-04
 mylbfgs> Energy and RMS force=    -170.27600306618120385        0.3392949322E-03 after     11 steps, step:  0.43700E-04
 mylbfgs> Energy and RMS force=    -170.27600308617064684        0.1264525485E-03 after     12 steps, step:  0.11771E-04
 mylbfgs> Energy and RMS force=    -170.27600309474041751        0.1103004888E-03 after     13 steps, step:  0.11091E-04
 mylbfgs> Energy and RMS force=    -170.27600310681714291        0.1287295128E-03 after     14 steps, step:  0.22923E-04
 mylbfgs> Energy and RMS force=    -170.27600312297897744        0.1357787606E-03 after     15 steps, step:  0.37543E-04
 mylbfgs> Energy and RMS force=    -170.27600310930665728        0.4467936041E-03 after     16 steps, step:  0.78513E-04
 mylbfgs> Energy and RMS force=    -170.27600314003694848        0.7021097200E-04 after     17 steps, step:  0.22343E-04
 mylbfgs> Energy and RMS force=    -170.27600314241698243        0.4918039491E-04 after     18 steps, step:  0.46930E-05
 mylbfgs> Energy and RMS force=    -170.27600314527251157        0.4545235087E-04 after     19 steps, step:  0.15082E-04
 mylbfgs> Energy and RMS force=    -170.27600314345974652        0.1371553467E-03 after     20 steps, step:  0.10677E-04
 bfgsts> RMS grad=    0.3553462950E-03 subspace grad=    0.1371553467E-03 unscaled EF step length=    0.3917614046E-01

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.3777        -6.3777        -6.3778     -0.669256144192E-05  0.314822472092E-06  -170.276003143     0.588    
 secdiag> predicted and actual gradient components,=   -0.3503691957E-02   -0.3500053091E-02
 xmylbfgs> Eigenvalue and RMS=    -6.377698660        0.5879237753     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1545        -4.1544        -4.1545     -0.555387569534E-05  0.139941772659E-05  -170.276003143      6.08    
 secdiag> predicted and actual gradient components,=   -0.3476646711E-02   -0.3476986705E-02
 xmylbfgs> Eigenvalue, RMS, % change=   -4.154421795        6.080723541        53.51591567     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4306        -6.4306        -6.4306     -0.671747923775E-05  0.286872705146E-06  -170.276003143     0.276    
 secdiag> predicted and actual gradient components,=   -0.3502175971E-02   -0.3499142251E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.430566884       0.2762843911        35.39571440       0.8221394009     after      2 steps, step: 0.0853352508
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4399        -6.4398        -6.4399     -0.672188986073E-05  0.282009210650E-06  -170.276003143     0.224    
 secdiag> predicted and actual gradient components,=   -0.3501949536E-02   -0.3499012867E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.439841210       0.2243358958       0.1440148310        35.48875415     after      3 steps, step: 0.0040385509
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4601        -6.4601        -6.4601     -0.672959038184E-05  0.269483876991E-06  -170.276003143     0.310    
 secdiag> predicted and actual gradient components,=   -0.3499537129E-02   -0.3497123208E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.460068654       0.3098510275       0.3131149966       0.4566788956     after      4 steps, step: 0.0245352062
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4523        -6.4522        -6.4523     -0.672423900028E-05  0.271979729405E-06  -170.276003143     0.519    
 secdiag> predicted and actual gradient components,=   -0.3498109365E-02   -0.3495792055E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.452221845       0.5186354239       0.1216140619       0.1918817266     after      5 steps, step: 0.0110655718
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4665        -6.4664        -6.4665     -0.673264113971E-05  0.266180592234E-06  -170.276003143     0.698E-01
 secdiag> predicted and actual gradient components,=   -0.3499410866E-02   -0.3496981688E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.466422639       0.6980251473E-01   0.2196082033       0.9826121581E-01 after      6 steps, step: 0.0083809799
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4670        -6.4670        -6.4671     -0.673290202258E-05  0.265886939133E-06  -170.276003143     0.555E-01
 secdiag> predicted and actual gradient components,=   -0.3499394481E-02   -0.3496967005E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.466977152       0.5547642444E-01   0.8574524558E-02   0.2281638975     after      7 steps, step: 0.0009071263
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4685        -6.4685        -6.4686     -0.673331533108E-05  0.264765418478E-06  -170.276003143     0.441E-01
 secdiag> predicted and actual gradient components,=   -0.3499040375E-02   -0.3496651882E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.468512263       0.4414411710E-01   0.2373206261E-01   0.3230455225E-01 after      8 steps, step: 0.0056825639
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4680        -6.4679        -6.4680     -0.673294050557E-05  0.264953541773E-06  -170.276003143     0.128    
 secdiag> predicted and actual gradient components,=   -0.3498947024E-02   -0.3496532721E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.467949421       0.1275607945       0.8702019527E-02   0.1503210825E-01 after      9 steps, step: 0.0029867521
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4688        -6.4688        -6.4688     -0.673336492696E-05  0.264564363306E-06  -170.276003143     0.216E-01
 secdiag> predicted and actual gradient components,=   -0.3498964645E-02   -0.3496572212E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.468762987       0.2156027836E-01   0.1257684084E-01   0.3875915753E-02 after     10 steps, step: 0.0016784027
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4688        -6.4688        -6.4689     -0.673337098078E-05  0.264521275994E-06  -170.276003143     0.155E-01
 secdiag> predicted and actual gradient components,=   -0.3498946128E-02   -0.3496556221E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.468812109       0.1545699778E-01   0.7593611305E-03   0.1333610647E-01 after     11 steps, step: 0.0002835563
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4690        -6.4689        -6.4690     -0.673335856050E-05  0.264390308757E-06  -170.276003143     0.146E-01
 secdiag> predicted and actual gradient components,=   -0.3498874435E-02   -0.3496491568E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.468930656       0.1464706046E-01   0.1832563124E-02   0.2591910339E-02 after     12 steps, step: 0.0013563075
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4690        -6.4690        -6.4691     -0.673334079693E-05  0.264322608245E-06  -170.276003143     0.182E-01
 secdiag> predicted and actual gradient components,=   -0.3498831703E-02   -0.3496447304E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.468980606       0.1819482426E-01   0.7721479013E-03   0.2604696875E-02 after     13 steps, step: 0.0009091184
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4690        -6.4691     -0.673333823897E-05  0.264283215756E-06  -170.276003143     0.926E-02
 secdiag> predicted and actual gradient components,=   -0.3498810727E-02   -0.3496423518E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469017275       0.9255951026E-02   0.5668387198E-03   0.1338982244E-02 after     14 steps, step: 0.0009398911
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4690        -6.4691     -0.673334912449E-05  0.264281226237E-06  -170.276003143     0.625E-02
 secdiag> predicted and actual gradient components,=   -0.3498815175E-02   -0.3496425259E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469030203       0.6250580527E-02   0.1998522081E-03   0.7666897951E-03 after     15 steps, step: 0.0002160942
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4690        -6.4691     -0.673335964052E-05  0.264279236717E-06  -170.276003143     0.518E-02
 secdiag> predicted and actual gradient components,=   -0.3498819439E-02   -0.3496427447E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469042706       0.5181999631E-02   0.1932709260E-03   0.3931227479E-03 after     16 steps, step: 0.0003929935
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4691        -6.4691     -0.673336901968E-05  0.264281197815E-06  -170.276003143     0.630E-02
 secdiag> predicted and actual gradient components,=   -0.3498825109E-02   -0.3496434816E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469050062       0.6304096778E-02   0.1137144883E-03   0.3069851946E-03 after     17 steps, step: 0.0004674267
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4691        -6.4691     -0.673337569879E-05  0.264286228457E-06  -170.276003143     0.472E-02
 secdiag> predicted and actual gradient components,=   -0.3498830964E-02   -0.3496439986E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469051840       0.4718215040E-02   0.2747694654E-04   0.1411914036E-03 after     18 steps, step: 0.0002298651
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4691        -6.4691     -0.673337277135E-05  0.264281680984E-06  -170.276003143     0.115E-02
 secdiag> predicted and actual gradient components,=   -0.3498827226E-02   -0.3496436988E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469053397       0.1148088812E-02   0.2407066683E-04   0.5154760676E-04 after     19 steps, step: 0.0001076760
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4691        -6.4691     -0.673337376611E-05  0.264282505213E-06  -170.276003143     0.787E-03
 secdiag> predicted and actual gradient components,=   -0.3498828136E-02   -0.3496437852E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469053583       0.7871252705E-03   0.2866966614E-05   0.2693763275E-04 after     20 steps, step: 0.0000196700
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4691        -6.4691     -0.673337422086E-05  0.264282789431E-06  -170.276003143     0.732E-03
 secdiag> predicted and actual gradient components,=   -0.3498828505E-02   -0.3496438434E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469053804       0.7316799970E-03   0.3423849657E-05   0.6290816172E-05 after     21 steps, step: 0.0000607487
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4691        -6.4691     -0.673337513035E-05  0.264283613660E-06  -170.276003143     0.113E-02
 secdiag> predicted and actual gradient components,=   -0.3498829372E-02   -0.3496439167E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469053808       0.1129008069E-02   0.6288653186E-07   0.3486736186E-05 after     22 steps, step: 0.0000296714
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4691        -6.4691        -6.4691     -0.673337450507E-05  0.264282931539E-06  -170.276003143     0.288E-03
 secdiag> predicted and actual gradient components,=   -0.3498828718E-02   -0.3496438567E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.469053866       0.2875010249E-03   0.8913220610E-06   0.9542085923E-06 after     23 steps, step: 0.0000115531
 xmylbfgs> Smallest eigenvalue converged in   23 steps. Eigenvalue=     -6.4690539 RMS force=      0.0002875 % changes=    0.89132E-06    0.95421E-06
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0010413560
 beig> Overlap with previous vector=      0.9990080
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.349644E-02   -0.646905E+01 -0.540487E-03  0.146410E+00    0.590841E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.27600219820229199        0.1380965058E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -170.27600220138737086        0.2095552532E-04 after      1 steps, step:  0.86301E-05
 mylbfgs> Energy and RMS force=    -170.27600220153320265        0.1329365446E-04 after      2 steps, step:  0.13922E-05
 mylbfgs> Energy and RMS force=    -170.27600220172141121        0.1069837624E-04 after      3 steps, step:  0.26435E-05
 mylbfgs> Energy and RMS force=    -170.27600220181412283        0.8180984215E-05 after      4 steps, step:  0.17709E-05
 mylbfgs> Energy and RMS force=    -170.27600220175762047        0.2536753326E-04 after      5 steps, step:  0.26272E-05
 mylbfgs> Energy and RMS force=    -170.27600220186693036        0.2259601488E-05 after      6 steps, step:  0.10499E-05
 mylbfgs> Energy and RMS force=    -170.27600220186897673        0.1560334121E-05 after      7 steps, step:  0.16642E-06
 mylbfgs> Energy and RMS force=    -170.27600220187082414        0.1818239798E-05 after      8 steps, step:  0.32970E-06
 mylbfgs> Energy and RMS force=    -170.27600220187085256        0.2024043279E-05 after      9 steps, step:  0.16344E-06
 mylbfgs> Energy and RMS force=    -170.27600220187159152        0.3182001412E-06 after     10 steps, step:  0.99770E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0029904893
 mylbfgs> Final energy is   -170.27600220187159    
 bfgsts> RMS grad=    0.3660682783E-06 subspace grad=    0.3182001412E-06 unscaled EF step length=    0.5404866954E-03
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.7674962660E-05   -0.6773052235E-06
 Converged to TS (number of iterations):          4
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.2994         7.2995         7.2994      0.109718710706E-02 -0.108988766820E-02  -167.845299598      6.28    
 secdiag> predicted and actual gradient components,=     1.093537388         1.093542521    
 xmylbfgs> Eigenvalue and RMS=     7.299460759         6.279250416     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1517         3.1518         3.1517      0.109425818138E-02 -0.109110643595E-02  -167.845299598      3.21    
 secdiag> predicted and actual gradient components,=     1.092682309         1.092685850    
 xmylbfgs> Eigenvalue, RMS, % change=    3.151764748        3.214433059        131.5991625     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.3739         1.3739         1.3739      0.109993134402E-02 -0.109855745706E-02  -167.845299598      2.47    
 secdiag> predicted and actual gradient components,=     1.099244401         1.099247250    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.373903829        2.467251646        129.4021373        431.2934286     after      2 steps, step: 0.0868680051
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.10068        0.10069        0.10066      0.111095034620E-02 -0.111084966994E-02  -167.845299598      2.56    
 secdiag> predicted and actual gradient components,=     1.110900008         1.110902460    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.1006908713        2.557166944        1264.477048        3030.139511     after      3 steps, step: 0.1098099473
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.92588       -0.92587       -0.92590      0.112238057483E-02 -0.112330645965E-02  -167.845299598      1.91    
 secdiag> predicted and actual gradient components,=     1.122843517         1.122845634    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.9258714589        1.910916966        110.8752538        248.3903425     after      4 steps, step: 0.0978952074
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.6851        -1.6851        -1.6851      0.112947035009E-02 -0.113115545668E-02  -167.845299598      1.57    
 secdiag> predicted and actual gradient components,=     1.130312903         1.130314968    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.685094123        1.565062407        45.05520812        105.9753856     after      5 steps, step: 0.0949376266
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.1341        -2.1341        -2.1342      0.112620008019E-02 -0.112833421969E-02  -167.845299598      1.80    
 secdiag> predicted and actual gradient components,=     1.127267150         1.127269027    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.134128017        1.802371325        21.04062599        56.61593628     after      6 steps, step: 0.1115036158
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.4625        -2.4625        -2.4625      0.112118071110E-02 -0.112364322155E-02  -167.845299598     0.964    
 secdiag> predicted and actual gradient components,=     1.122411966         1.122413950    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.462499129       0.9639737551        13.33487220        31.56975761     after      7 steps, step: 0.0403493485
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6632        -2.6632        -2.6632      0.111445033673E-02 -0.111711352341E-02  -167.845299598     0.847    
 secdiag> predicted and actual gradient components,=     1.115781930         1.115784007    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.663175235       0.8466978680        7.535219733        19.86528001     after      8 steps, step: 0.0362408045
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.8660        -2.8660        -2.8660      0.109476904044E-02 -0.109763507072E-02  -167.845299598     0.938    
 secdiag> predicted and actual gradient components,=     1.096202056         1.096204271    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.866018475       0.9381809722        7.077527308        14.07943981     after      9 steps, step: 0.0619958602
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.9429        -2.9428        -2.9429      0.105626023966E-02 -0.105920309227E-02  -167.845299598      1.44    
 secdiag> predicted and actual gradient components,=     1.057731666         1.057733871    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.942840172        1.442789594        2.610461073        9.503232287     after     10 steps, step: 0.0848971156
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.0608        -3.0608        -3.0608      0.105600470675E-02 -0.105906549248E-02  -167.845299598     0.476    
 secdiag> predicted and actual gradient components,=     1.057535100         1.057537279    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.060773357       0.4763557930        3.853051852        6.362930506     after     11 steps, step: 0.0141269981
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.0964        -3.0964        -3.0964      0.105007073205E-02 -0.105316711029E-02  -167.845299598     0.359    
 secdiag> predicted and actual gradient components,=     1.051618921         1.051621071    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.096365828       0.3586586917        1.149491795        4.958253132     after     12 steps, step: 0.0114762613
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1372        -3.1372        -3.1372      0.103254851385E-02 -0.103568567673E-02  -167.845299598     0.369    
 secdiag> predicted and actual gradient components,=     1.034117095         1.034119222    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.137150226       0.3692313275        1.300046071        2.434593943     after     13 steps, step: 0.0254751735
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1418        -3.1418        -3.1418      0.100120447240E-02 -0.100434628325E-02  -167.845299598      1.02    
 secdiag> predicted and actual gradient components,=     1.002775378         1.002777599    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.141797719        1.016112624       0.1479246195        1.446047602     after     14 steps, step: 0.0403865702
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1861        -3.1861        -3.1861      0.999111022622E-03 -0.100229715272E-02  -167.845299598     0.272    
 secdiag> predicted and actual gradient components,=     1.000704088         1.000706274    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.186117010       0.2717697251        1.391012663        1.536879632     after     15 steps, step: 0.0078057293
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1954        -3.1954        -3.1955      0.995584469820E-03 -0.998779906723E-03  -167.845299598     0.187    
 secdiag> predicted and actual gradient components,=    0.9971821883        0.9971843891    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.195423794       0.1867113747       0.2912535290        1.678214818     after     16 steps, step: 0.0054778726
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2083        -3.2083        -3.2083      0.983501331717E-03 -0.986709650505E-03  -167.845299598     0.211    
 secdiag> predicted and actual gradient components,=    0.9851054911        0.9851077191    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.208305550       0.2105450328       0.4015127305       0.6915968395     after     17 steps, step: 0.0146103152
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2221        -3.2221        -3.2221      0.967498218358E-03 -0.970720291065E-03  -167.845299598     0.217    
 secdiag> predicted and actual gradient components,=    0.9691092547        0.9691114554    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.222059279       0.2172204405       0.4268614671       0.8266602944     after     18 steps, step: 0.0172825943
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2222        -3.2222        -3.2222      0.942373340138E-03 -0.945595556999E-03  -167.845299598     0.498    
 secdiag> predicted and actual gradient components,=    0.9439844486        0.9439865745    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.222203350       0.4984010093       0.4471200402E-02   0.4313135816     after     19 steps, step: 0.0266489402
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2346        -3.2346        -3.2346      0.946302046771E-03 -0.949536683322E-03  -167.845299598     0.131    
 secdiag> predicted and actual gradient components,=    0.9479193650        0.9479214910    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.234623121       0.1312180229       0.3839634708       0.3884175035     after     20 steps, step: 0.0061464185
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2371        -3.2371        -3.2371      0.946302862218E-03 -0.949539950824E-03  -167.845299598     0.107    
 secdiag> predicted and actual gradient components,=    0.9479214065        0.9479235169    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.237075280       0.1068645538       0.7575228889E-01   0.4594248986     after     21 steps, step: 0.0026245454
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2425        -3.2425        -3.2425      0.938965879385E-03 -0.942208380792E-03  -167.845299598     0.106    
 secdiag> predicted and actual gradient components,=    0.9405871301        0.9405891807    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.242488118       0.1055931943       0.1669346940       0.2425605260     after     22 steps, step: 0.0101967193
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2462        -3.2461        -3.2462      0.929872632213E-03 -0.933118783621E-03  -167.845299598     0.144    
 secdiag> predicted and actual gradient components,=    0.9314957079        0.9314977007    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.246138296       0.1444996307       0.1124467927       0.2791937740     after     23 steps, step: 0.0115355620
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2469        -3.2469        -3.2469      0.919622211484E-03 -0.922869107882E-03  -167.845299598     0.179    
 secdiag> predicted and actual gradient components,=    0.9212456597        0.9212475890    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.246883488       0.1793359164       0.2295099319E-01   0.1353719782     after     24 steps, step: 0.0125312182
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2488        -3.2488        -3.2488      0.922576294727E-03 -0.925825121953E-03  -167.845299598     0.613E-01
 secdiag> predicted and actual gradient components,=    0.9242007083        0.9242026531    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.248814279       0.6128580946E-01   0.5943064609E-01   0.8236799936E-01 after     25 steps, step: 0.0041306149
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2494        -3.2494        -3.2494      0.922142373639E-03 -0.925391799967E-03  -167.845299598     0.508E-01
 secdiag> predicted and actual gradient components,=    0.9237670868        0.9237690251    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.249413293       0.5075844997E-01   0.1843451584E-01   0.7785420618E-01 after     26 steps, step: 0.0012874326
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2507        -3.2507        -3.2507      0.917759623746E-03 -0.921010358923E-03  -167.845299598     0.651E-01
 secdiag> predicted and actual gradient components,=    0.9193849913        0.9193868837    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250722380       0.6506412249E-01   0.4027064624E-01   0.5869773839E-01 after     27 steps, step: 0.0055740347
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2510        -3.2510        -3.2510      0.911432476585E-03 -0.914683439419E-03  -167.845299598     0.149    
 secdiag> predicted and actual gradient components,=    0.9130579580        0.9130597986    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.250950156       0.1490079991       0.7006450160E-02   0.4727427486E-01 after     28 steps, step: 0.0072356210
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2519        -3.2519        -3.2519      0.910662248373E-03 -0.913914185475E-03  -167.845299598     0.461E-01
 secdiag> predicted and actual gradient components,=    0.9122882169        0.9122900457    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.251924449       0.4609179986E-01   0.2996049145E-01   0.3696484244E-01 after     29 steps, step: 0.0013040613
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2522        -3.2522        -3.2522      0.909197414188E-03 -0.912449639770E-03  -167.845299598     0.289E-01
 secdiag> predicted and actual gradient components,=    0.9108235270        0.9108253427    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.252213003       0.2889082010E-01   0.8872562430E-02   0.3883039562E-01 after     30 steps, step: 0.0016126833
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2525        -3.2525        -3.2525      0.906609497804E-03 -0.909861983985E-03  -167.845299598     0.278E-01
 secdiag> predicted and actual gradient components,=    0.9082357409        0.9082375358    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.252473679       0.2775473608E-01   0.8014675806E-02   0.1688652713E-01 after     31 steps, step: 0.0027489281
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2527        -3.2527        -3.2527      0.904184138079E-03 -0.907436867266E-03  -167.845299598     0.428E-01
 secdiag> predicted and actual gradient components,=    0.9058105027        0.9058122831    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.252716800       0.4277221642E-01   0.7474410954E-02   0.1548848771E-01 after     32 steps, step: 0.0027851593
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2530        -3.2529        -3.2530      0.901861183337E-03 -0.905114135890E-03  -167.845299598     0.244E-01
 secdiag> predicted and actual gradient components,=    0.9034876596        0.9034894253    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.252940139       0.2435195845E-01   0.6865751649E-02   0.1433964943E-01 after     33 steps, step: 0.0028290280
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2531        -3.2531        -3.2531      0.901660111538E-03 -0.904913195370E-03  -167.845299598     0.218E-01
 secdiag> predicted and actual gradient components,=    0.9032866535        0.9032884190    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253071466       0.2175607552E-01   0.4037020579E-02   0.1090249506E-01 after     34 steps, step: 0.0010375312
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2533        -3.2533        -3.2533      0.900662728299E-03 -0.903915994968E-03  -167.845299598     0.470E-01
 secdiag> predicted and actual gradient components,=    0.9022893616        0.9022911225    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253254335       0.4704139428E-01   0.5621103662E-02   0.9657897317E-02 after     35 steps, step: 0.0040451210
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2534        -3.2534        -3.2534      0.900346208965E-03 -0.903599625161E-03  -167.845299598     0.288E-01
 secdiag> predicted and actual gradient components,=    0.9019729171        0.9019746747    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253403871       0.2876083578E-01   0.4596304296E-02   0.1021714960E-01 after     36 steps, step: 0.0014260297
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2535        -3.2535        -3.2535      0.900440151099E-03 -0.903693628487E-03  -167.845299598     0.154E-01
 secdiag> predicted and actual gradient components,=    0.9020668898        0.9020686474    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253465017       0.1540447371E-01   0.1879424719E-02   0.6475642631E-02 after     37 steps, step: 0.0005075073
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2535        -3.2535        -3.2535      0.900427398619E-03 -0.903680933362E-03  -167.845299598     0.103E-01
 secdiag> predicted and actual gradient components,=    0.9020541660        0.9020559217    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253522389       0.1029446357E-01   0.1763362195E-02   0.3642753774E-02 after     38 steps, step: 0.0006928811
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2536        -3.2536        -3.2536      0.900377714572E-03 -0.903631294563E-03  -167.845299598     0.146E-01
 secdiag> predicted and actual gradient components,=    0.9020045046        0.9020062583    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253567722       0.1461709152E-01   0.1393343105E-02   0.3156680731E-02 after     39 steps, step: 0.0011291520
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2536        -3.2536        -3.2536      0.900453037929E-03 -0.903706655492E-03  -167.845299598     0.239E-01
 secdiag> predicted and actual gradient components,=    0.9020798467        0.9020815950    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253605279       0.2388739042E-01   0.1154317880E-02   0.2547644902E-02 after     40 steps, step: 0.0021099884
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2536        -3.2537      0.900523828790E-03 -0.903777487707E-03  -167.845299598     0.927E-02
 secdiag> predicted and actual gradient components,=    0.9021506582        0.9021524070    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253646750       0.9268537565E-02   0.1274584224E-02   0.2428887392E-02 after     41 steps, step: 0.0004396814
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2537        -3.2537      0.900641097331E-03 -0.903894774524E-03  -167.845299598     0.763E-02
 secdiag> predicted and actual gradient components,=    0.9022679359        0.9022696846    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253664898       0.7626955742E-02   0.5577872269E-03   0.1832364342E-02 after     42 steps, step: 0.0003753712
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2537        -3.2537      0.900829031110E-03 -0.904082725782E-03  -167.845299598     0.708E-02
 secdiag> predicted and actual gradient components,=    0.9024558784        0.9024576259    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253682380       0.7082554211E-02   0.5372947766E-03   0.1095079007E-02 after     43 steps, step: 0.0005550102
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2537        -3.2537      0.901353463803E-03 -0.904607142559E-03  -167.845299598     0.317E-01
 secdiag> predicted and actual gradient components,=    0.9029803032        0.9029820457    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253666531       0.3166076834E-01   0.4870981056E-03   0.5019928811E-04 after     44 steps, step: 0.0014347043
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2537        -3.2537      0.901287298092E-03 -0.904541019906E-03  -167.845299598     0.653E-02
 secdiag> predicted and actual gradient components,=    0.9029141590        0.9029159027    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253709509       0.6528361984E-02   0.1320865345E-02   0.8337736734E-03 after     45 steps, step: 0.0002884440
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2537        -3.2537      0.901328928762E-03 -0.904582655750E-03  -167.845299598     0.426E-02
 secdiag> predicted and actual gradient components,=    0.9029557923        0.9029575356    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253714762       0.4263128821E-02   0.1614552392E-03   0.1482318452E-02 after     46 steps, step: 0.0001350467
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2537        -3.2537      0.901510856153E-03 -0.904764590842E-03  -167.845299598     0.449E-02
 secdiag> predicted and actual gradient components,=    0.9031377235        0.9031394656    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253722483       0.4494600892E-02   0.2372965879E-03   0.3987514440E-03 after     47 steps, step: 0.0004695439
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2537        -3.2538      0.901685531119E-03 -0.904939270441E-03  -167.845299598     0.915E-02
 secdiag> predicted and actual gradient components,=    0.9033124008        0.9033141423    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253727124       0.9152834434E-02   0.1426527411E-03   0.3799489905E-03 after     48 steps, step: 0.0004240400
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2537        -3.2538      0.901785857906E-03 -0.905039603055E-03  -167.845299598     0.472E-02
 secdiag> predicted and actual gradient components,=    0.9034127305        0.9034144722    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253732973       0.4721404119E-02   0.1797480055E-03   0.3224004902E-03 after     49 steps, step: 0.0002546291
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2537        -3.2537        -3.2538      0.901879945843E-03 -0.905133695539E-03  -167.845299598     0.378E-02
 secdiag> predicted and actual gradient components,=    0.9035068207        0.9035085629    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253737495       0.3779275335E-02   0.1389787641E-03   0.3187265197E-03 after     50 steps, step: 0.0002738111
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2537        -3.2538      0.901971434274E-03 -0.905225188035E-03  -167.845299598     0.450E-02
 secdiag> predicted and actual gradient components,=    0.9035983112        0.9036000539    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253741562       0.4495212612E-02   0.1249934334E-03   0.2639720238E-03 after     51 steps, step: 0.0002934963
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2537        -3.2538      0.902169544474E-03 -0.905423303379E-03  -167.845299598     0.839E-02
 secdiag> predicted and actual gradient components,=    0.9037964239        0.9037981675    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253746710       0.8394992119E-02   0.1582289787E-03   0.2832222144E-03 after     52 steps, step: 0.0006942519
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902263875389E-03 -0.905517639069E-03  -167.845299598     0.384E-02
 secdiag> predicted and actual gradient components,=    0.9038907572        0.9038925014    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253751492       0.3838730475E-02   0.1469671780E-03   0.3051959242E-03 after     53 steps, step: 0.0003568023
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902254292669E-03 -0.905508058025E-03  -167.845299598     0.240E-02
 secdiag> predicted and actual gradient components,=    0.9038811753        0.9038829196    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253753194       0.2403428017E-02   0.5229867873E-04   0.1992657799E-03 after     54 steps, step: 0.0000699722
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902255511448E-03 -0.905509278681E-03  -167.845299598     0.214E-02
 secdiag> predicted and actual gradient components,=    0.9038823951        0.9038841396    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253754966       0.2142307848E-02   0.5445287804E-04   0.1067515283E-03 after     55 steps, step: 0.0001507214
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902305921073E-03 -0.905559689443E-03  -167.845299598     0.464E-02
 secdiag> predicted and actual gradient components,=    0.9039328053        0.9039345509    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253756138       0.4638137666E-02   0.3604572385E-04   0.9049858226E-04 after     56 steps, step: 0.0002726103
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902337713995E-03 -0.905591483814E-03  -167.845299598     0.212E-02
 secdiag> predicted and actual gradient components,=    0.9039645989        0.9039663449    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253757616       0.2123448236E-02   0.4540863931E-04   0.8145434679E-04 after     57 steps, step: 0.0001436119
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902374146790E-03 -0.905627917348E-03  -167.845299598     0.140E-02
 secdiag> predicted and actual gradient components,=    0.9040010321        0.9040027785    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253758331       0.1395385447E-02   0.2197066777E-04   0.6737929710E-04 after     58 steps, step: 0.0001404496
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902398211593E-03 -0.905651982578E-03  -167.845299598     0.134E-02
 secdiag> predicted and actual gradient components,=    0.9040250971        0.9040268437    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253758779       0.1340839116E-02   0.1377163341E-04   0.3574229815E-04 after     59 steps, step: 0.0000971634
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902452049132E-03 -0.905705820486E-03  -167.845299598     0.345E-02
 secdiag> predicted and actual gradient components,=    0.9040789348        0.9040806818    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253759040       0.3449682653E-02   0.8016820395E-05   0.2178845270E-04 after     60 steps, step: 0.0002327673
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902451620249E-03 -0.905705392171E-03  -167.845299598     0.931E-03
 secdiag> predicted and actual gradient components,=    0.9040785062        0.9040802530    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253759687       0.9311425274E-03   0.1988820076E-04   0.2790501956E-04 after     61 steps, step: 0.0000350358
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902447026675E-03 -0.905700798654E-03  -167.845299598     0.849E-03
 secdiag> predicted and actual gradient components,=    0.9040739127        0.9040756593    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253759858       0.8486946410E-03   0.5273711381E-05   0.2516191109E-04 after     62 steps, step: 0.0000319658
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902448598026E-03 -0.905702370574E-03  -167.845299598     0.979E-03
 secdiag> predicted and actual gradient components,=    0.9040754843        0.9040772305    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253760191       0.9790711442E-03   0.1023040131E-04   0.1550411216E-04 after     63 steps, step: 0.0000779527
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902466039918E-03 -0.905719812238E-03  -167.845299598     0.344E-02
 secdiag> predicted and actual gradient components,=    0.9040929261        0.9040946720    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253760037       0.3436358350E-02   0.4754695087E-05   0.5475706714E-05 after     64 steps, step: 0.0001422198
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902465503287E-03 -0.905719276062E-03  -167.845299598     0.742E-03
 secdiag> predicted and actual gradient components,=    0.9040923897        0.9040941356    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253760535       0.7417721814E-03   0.1531964266E-04   0.1056494830E-04 after     65 steps, step: 0.0000298207
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2538        -3.2538        -3.2538      0.902469793999E-03 -0.905723566802E-03  -167.845299598     0.424E-03
 secdiag> predicted and actual gradient components,=    0.9040966804        0.9040984263    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.253760588       0.4244533672E-03   0.1620225115E-05   0.1693986753E-04 after     66 steps, step: 0.0000155163
 xmylbfgs> Smallest eigenvalue converged in   66 steps. Eigenvalue=     -3.2537606 RMS force=      0.0004245 % changes=    0.16202E-05    0.16940E-04
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007987614
 beig> Overlap with previous vector=      0.8198404
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.904098E+00   -0.325376E+01  0.100000E+00  0.110000E+00    0.867332E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.77229929489323013        0.1999740819     after      0 steps
 mylbfgs> Energy and RMS force=    -167.84914550940868594        0.6076581200     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.87692575784100768        0.6207066297     after      2 steps, step:  0.39115E-01
 mylbfgs> Energy and RMS force=    -167.91379746852774701        0.2055077091     after      3 steps, step:  0.25109E-01
 mylbfgs> Energy and RMS force=    -167.92711397102112869        0.1521200648     after      4 steps, step:  0.13145E-01
 mylbfgs> Energy and RMS force=    -167.94930592660023194        0.1804630603     after      5 steps, step:  0.33433E-01
 mylbfgs> Energy and RMS force=    -167.96546721651458256        0.1989860089     after      6 steps, step:  0.25757E-01
 mylbfgs> Energy and RMS force=    -167.97295445619360521        0.2590777612     after      7 steps, step:  0.34694E-01
 mylbfgs> Energy and RMS force=    -167.98268257931707126        0.1091225223     after      8 steps, step:  0.97971E-02
 mylbfgs> Energy and RMS force=    -167.98734534489153702        0.1099756283     after      9 steps, step:  0.62983E-02
 mylbfgs> Energy and RMS force=    -167.99731468478995566        0.1511123875     after     10 steps, step:  0.21449E-01
 mylbfgs> Energy and RMS force=    -168.00834501928957820        0.2410020493     after     11 steps, step:  0.37221E-01
 mylbfgs> Energy and RMS force=    -168.02071197520842816        0.1577691754     after     12 steps, step:  0.40783E-01
 mylbfgs> Energy and RMS force=    -168.03122150040567817        0.1195623762     after     13 steps, step:  0.20734E-01
 mylbfgs> Energy and RMS force=    -168.04356411724560871        0.1752095820     after     14 steps, step:  0.35070E-01
 mylbfgs> Energy and RMS force=    -168.05242230604054043        0.1991188817     after     15 steps, step:  0.31027E-01
 mylbfgs> Energy and RMS force=    -168.06262462030872484        0.1481272613     after     16 steps, step:  0.25131E-01
 mylbfgs> Energy and RMS force=    -168.07635424802819557        0.2049518013     after     17 steps, step:  0.64784E-01
 mylbfgs> Energy and RMS force=    -168.08580139006150489        0.1677897865     after     18 steps, step:  0.23833E-01
 mylbfgs> Energy and RMS force=    -168.09384929320592050        0.1395784993     after     19 steps, step:  0.16596E-01
 mylbfgs> Energy and RMS force=    -168.10835579209469870        0.1940187953     after     20 steps, step:  0.64201E-01
 bfgsts> RMS grad=    0.1955713933     subspace grad=    0.1940187953     unscaled EF step length=    0.2591952060    

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.7735         7.7735         7.7734     -0.258706985505E-03  0.266480435812E-03  -168.108355792      6.38    
 secdiag> predicted and actual gradient components,=   -0.2625937107       -0.2625961972    
 xmylbfgs> Eigenvalue and RMS=     7.773490848         6.379071162     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.2227         4.2227         4.2226     -0.272520317225E-03  0.276742996618E-03  -168.108355792      3.74    
 secdiag> predicted and actual gradient components,=   -0.2746316569       -0.2746356026    
 xmylbfgs> Eigenvalue, RMS, % change=    4.222722079        3.737198191        84.08720023     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8593         2.8594         2.8593     -0.264633512302E-03  0.267492840095E-03  -168.108355792      2.22    
 secdiag> predicted and actual gradient components,=   -0.2660631762       -0.2660676535    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.859369308        2.218897482        47.68019182        171.8603304     after      2 steps, step: 0.0568337363
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7690         1.7691         1.7690     -0.255768789941E-03  0.257537806448E-03  -168.108355792      1.70    
 secdiag> predicted and actual gradient components,=   -0.2566532982       -0.2566581063    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.769055280        1.700877831        61.63255837        138.6992722     after      3 steps, step: 0.0803801532
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.0116         1.0116         1.0115     -0.246826054308E-03  0.247837615461E-03  -168.108355792      2.26    
 secdiag> predicted and actual gradient components,=   -0.2473318349       -0.2473369404    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.011597319        2.263465032        74.87741881        182.6588460     after      4 steps, step: 0.0996360501
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.35772        0.35776        0.35768     -0.227068791503E-03  0.227426511600E-03  -168.108355792      1.57    
 secdiag> predicted and actual gradient components,=   -0.2272476516       -0.2272529007    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.3577558423        1.565352528        182.7619285        394.4867619     after      5 steps, step: 0.0979522349
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.51152E-01   -0.51115E-01   -0.51188E-01 -0.225287709299E-03  0.225236557668E-03  -168.108355792      1.11    
 secdiag> predicted and actual gradient components,=   -0.2252621335       -0.2252677623    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.5111494640E-01    1.114278150        799.9045630        2079.063640     after      6 steps, step: 0.0560788181
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.36582       -0.36578       -0.36585     -0.193023003305E-03  0.192657188080E-03  -168.108355792      1.19    
 secdiag> predicted and actual gradient components,=   -0.1928400957       -0.1928463672    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3657763918        1.187923273        86.02562999        197.8072534     after      7 steps, step: 0.0932055362
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.51629       -0.51625       -0.51633     -0.194705496199E-03  0.194189207178E-03  -168.108355792     0.900    
 secdiag> predicted and actual gradient components,=   -0.1944473517       -0.1944536805    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.5162486678       0.8995116288        29.14724732        90.09877418     after      8 steps, step: 0.0409263401
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.57941       -0.57937       -0.57945     -0.186712825268E-03  0.186133412939E-03  -168.108355792     0.498    
 secdiag> predicted and actual gradient components,=   -0.1864231191       -0.1864293872    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.5793717196       0.4980342479        10.89508682        36.86671624     after      9 steps, step: 0.0111758655
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.63478       -0.63474       -0.63482     -0.174306141702E-03  0.173671362234E-03  -168.108355792     0.377    
 secdiag> predicted and actual gradient components,=   -0.1739887520       -0.1739950042    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.6347379830       0.3773449481        8.722695796        18.66743734     after     10 steps, step: 0.0211360566
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.67194       -0.67190       -0.67198     -0.164598614390E-03  0.163926675725E-03  -168.108355792     0.439    
 secdiag> predicted and actual gradient components,=   -0.1642626451       -0.1642689645    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.6718961260       0.4392006322        5.530340416        13.77064144     after     11 steps, step: 0.0210449044
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.72042       -0.72037       -0.72046     -0.146217335924E-03  0.145496920169E-03  -168.108355792     0.574    
 secdiag> predicted and actual gradient components,=   -0.1458571280       -0.1458636964    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7203711895       0.5743862287        6.729178550        11.88737248     after     12 steps, step: 0.0459014434
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.75941       -0.75937       -0.75946     -0.140019667668E-03  0.139260254826E-03  -168.108355792     0.377    
 secdiag> predicted and actual gradient components,=   -0.1396399612       -0.1396466940    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7593674082       0.3770587975        5.135355857        11.51896714     after     13 steps, step: 0.0258515168
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.78581       -0.78576       -0.78585     -0.135167735635E-03  0.134381927012E-03  -168.108355792     0.298    
 secdiag> predicted and actual gradient components,=   -0.1347748313       -0.1347816695    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7857629349       0.2981726539        3.359222671        8.322070490     after     14 steps, step: 0.0168150763
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80749       -0.80744       -0.80753     -0.124078275746E-03  0.123270788379E-03  -168.108355792     0.364    
 secdiag> predicted and actual gradient components,=   -0.1236745321       -0.1236814911    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8074413956       0.3635965547        2.684833951        5.953867071     after     15 steps, step: 0.0282080043
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.82019       -0.82014       -0.82023     -0.120034721249E-03  0.119214532816E-03  -168.108355792     0.335    
 secdiag> predicted and actual gradient components,=   -0.1196246270       -0.1196315714    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8201422018       0.3352396723        1.548610250        4.191866587     after     16 steps, step: 0.0178757867
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.82824       -0.82819       -0.82829     -0.118709011360E-03  0.117880772422E-03  -168.108355792     0.170    
 secdiag> predicted and actual gradient components,=   -0.1182948919       -0.1183018044    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8281927288       0.1703510584       0.9720596106        2.505616445     after     17 steps, step: 0.0040529026
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.83437       -0.83433       -0.83442     -0.116854814962E-03  0.116020441112E-03  -168.108355792     0.125    
 secdiag> predicted and actual gradient components,=   -0.1164376280       -0.1164445083    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8343277244       0.1252167898       0.7353220327        1.700233875     after     18 steps, step: 0.0072156620
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.83875       -0.83871       -0.83880     -0.115420129845E-03  0.114581375954E-03  -168.108355792     0.135    
 secdiag> predicted and actual gradient components,=   -0.1150007529       -0.1150076410    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8387077132       0.1349511754       0.5222306564        1.253712612     after     19 steps, step: 0.0077306608
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.84177       -0.84173       -0.84182     -0.115741381194E-03  0.114899606331E-03  -168.108355792     0.292    
 secdiag> predicted and actual gradient components,=   -0.1153204938       -0.1153273833    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8417284971       0.2920084248       0.3588786525       0.8792351345     after     20 steps, step: 0.0197355998
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.84700       -0.84696       -0.84705     -0.115325449343E-03  0.114478447387E-03  -168.108355792     0.906E-01
 secdiag> predicted and actual gradient components,=   -0.1149019484       -0.1149088670    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8469556681       0.9064528530E-01   0.6171717370       0.9738354918     after     21 steps, step: 0.0035522309
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.84842       -0.84837       -0.84846     -0.115836646501E-03  0.114988231417E-03  -168.108355792     0.810E-01
 secdiag> predicted and actual gradient components,=   -0.1154124390       -0.1154193670    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8483687611       0.8097846068E-01   0.1665658956       0.7827096349     after     22 steps, step: 0.0021954482
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.85113       -0.85108       -0.85117     -0.116463423979E-03  0.115612297890E-03  -168.108355792     0.907E-01
 secdiag> predicted and actual gradient components,=   -0.1160378609       -0.1160447959    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8510798610       0.9073684154E-01   0.3185482364       0.4845835392     after     23 steps, step: 0.0074230089
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.85095       -0.85090       -0.85100     -0.117630014898E-03  0.116779065564E-03  -168.108355792     0.291    
 secdiag> predicted and actual gradient components,=   -0.1172045402       -0.1172114776    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8509029211       0.2908899078       0.2079436925E-01   0.2978201072     after     24 steps, step: 0.0160723589
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.85491       -0.85487       -0.85496     -0.116950456260E-03  0.116095542268E-03  -168.108355792     0.894E-01
 secdiag> predicted and actual gradient components,=   -0.1165229993       -0.1165299358    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8548675911       0.8944266208E-01   0.4637759182       0.4430779882     after     25 steps, step: 0.0021644870
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.85609       -0.85605       -0.85614     -0.116466455495E-03  0.115610361632E-03  -168.108355792     0.617E-01
 secdiag> predicted and actual gradient components,=   -0.1160384086       -0.1160453445    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8560473414       0.6169452354E-01   0.1378136697       0.6009504413     after     26 steps, step: 0.0032728433
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.85772       -0.85768       -0.85777     -0.115700205697E-03  0.114842481025E-03  -168.108355792     0.708E-01
 secdiag> predicted and actual gradient components,=   -0.1152713434       -0.1152782904    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8576780684       0.7081064557E-01   0.1901327601       0.3276844009     after     27 steps, step: 0.0087313987
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.85937       -0.85932       -0.85942     -0.115313962539E-03  0.114454592364E-03  -168.108355792     0.880E-01
 secdiag> predicted and actual gradient components,=   -0.1148842775       -0.1148912550    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8593233566       0.8796482492E-01   0.1914632263       0.3812319521     after     28 steps, step: 0.0092145548
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.85986       -0.85982       -0.85991     -0.114631651087E-03  0.113771786403E-03  -168.108355792     0.128    
 secdiag> predicted and actual gradient components,=   -0.1142017187       -0.1142087616    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8598176167       0.1284363996       0.5748430379E-01   0.2488374687     after     29 steps, step: 0.0124651648
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86092       -0.86088       -0.86097     -0.114967705599E-03  0.114106782661E-03  -168.108355792     0.441E-01
 secdiag> predicted and actual gradient components,=   -0.1145372441       -0.1145442706    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8608758724       0.4409557170E-01   0.1229277902       0.1803414298     after     30 steps, step: 0.0036332048
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86129       -0.86125       -0.86134     -0.115157531241E-03  0.114296238280E-03  -168.108355792     0.391E-01
 secdiag> predicted and actual gradient components,=   -0.1147268848       -0.1147339090    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8612459031       0.3912379160E-01   0.4296457548E-01   0.1658395502     after     31 steps, step: 0.0015994159
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86194       -0.86190       -0.86199     -0.115081609721E-03  0.114219667068E-03  -168.108355792     0.442E-01
 secdiag> predicted and actual gradient components,=   -0.1146506384       -0.1146576688    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8618955812       0.4423145388E-01   0.7537781876E-01   0.1183100085     after     32 steps, step: 0.0035892100
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86200       -0.86195       -0.86205     -0.115977067338E-03  0.115115065682E-03  -168.108355792     0.119    
 secdiag> predicted and actual gradient components,=   -0.1155460665       -0.1155531066    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8619544330       0.1194195485       0.6827723075E-02   0.8220039525E-01 after     33 steps, step: 0.0053210769
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86263       -0.86259       -0.86268     -0.115101068303E-03  0.114238434634E-03  -168.108355792     0.373E-01
 secdiag> predicted and actual gradient components,=   -0.1146697515       -0.1146767947    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8625863185       0.3726446572E-01   0.7325475471E-01   0.8007747616E-01 after     34 steps, step: 0.0013185979
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86283       -0.86278       -0.86288     -0.114750613790E-03  0.113887783641E-03  -168.108355792     0.264E-01
 secdiag> predicted and actual gradient components,=   -0.1143191987       -0.1143262454    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8627828229       0.2643740518E-01   0.2277564334E-01   0.9601371381E-01 after     35 steps, step: 0.0014202507
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86313       -0.86308       -0.86318     -0.114282681295E-03  0.113419551099E-03  -168.108355792     0.329E-01
 secdiag> predicted and actual gradient components,=   -0.1138511162       -0.1138581696    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8630828424       0.3294883896E-01   0.3476138760E-01   0.5752911380E-01 after     36 steps, step: 0.0035548535
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86347       -0.86342       -0.86352     -0.113929746760E-03  0.113066275219E-03  -168.108355792     0.404E-01
 secdiag> predicted and actual gradient components,=   -0.1134980110       -0.1135050714    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8634242014       0.4038412545E-01   0.3953548342E-01   0.7428312794E-01 after     37 steps, step: 0.0042631276
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86362       -0.86358       -0.86367     -0.113222466723E-03  0.112358842472E-03  -168.108355792     0.665E-01
 secdiag> predicted and actual gradient components,=   -0.1127906546       -0.1127977114    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8635768712       0.6650565222E-01   0.1767878036E-01   0.5720727439E-01 after     38 steps, step: 0.0072360086
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86392       -0.86387       -0.86397     -0.113410040115E-03  0.112546122011E-03  -168.108355792     0.241E-01
 secdiag> predicted and actual gradient components,=   -0.1129780811       -0.1129851351    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8638708100       0.2405229362E-01   0.3402578078E-01   0.5169854580E-01 after     39 steps, step: 0.0013385069
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86405       -0.86400       -0.86409     -0.113317106781E-03  0.112453061632E-03  -168.108355792     0.235E-01
 secdiag> predicted and actual gradient components,=   -0.1128850842       -0.1128921312    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8639979216       0.2351361969E-01   0.1471202964E-01   0.4873280454E-01 after     40 steps, step: 0.0009006300
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86426       -0.86421       -0.86430     -0.112690224967E-03  0.111825968986E-03  -168.108355792     0.254E-01
 secdiag> predicted and actual gradient components,=   -0.1122580970       -0.1122651270    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8642087444       0.2536847275E-01   0.2439488528E-01   0.3910332593E-01 after     41 steps, step: 0.0023753166
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86438       -0.86433       -0.86442     -0.111894591953E-03  0.111030214612E-03  -168.108355792     0.411E-01
 secdiag> predicted and actual gradient components,=   -0.1114624033       -0.1114694100    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8643303089       0.4108137768E-01   0.1406458977E-01   0.3845604400E-01 after     42 steps, step: 0.0031705496
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86446       -0.86442       -0.86451     -0.110814077971E-03  0.109949613773E-03  -168.108355792     0.226E-01
 secdiag> predicted and actual gradient components,=   -0.1103818459       -0.1103888462    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8644171682       0.2257513416E-01   0.1004831356E-01   0.2411149007E-01 after     43 steps, step: 0.0018235827
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86450       -0.86445       -0.86455     -0.111041425669E-03  0.110176925205E-03  -168.108355792     0.125E-01
 secdiag> predicted and actual gradient components,=   -0.1106091754       -0.1106161802    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8644535097       0.1245009629E-01   0.4203987162E-02   0.1425187829E-01 after     44 steps, step: 0.0006060515
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86454       -0.86449       -0.86459     -0.110968307439E-03  0.110103767440E-03  -168.108355792     0.925E-02
 secdiag> predicted and actual gradient components,=   -0.1105360374       -0.1105430450    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8644930084       0.9254762430E-02   0.4568994226E-02   0.8772789308E-02 after     45 steps, step: 0.0004430214
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86459       -0.86455       -0.86464     -0.110362637173E-03  0.109498044338E-03  -168.108355792     0.132E-01
 secdiag> predicted and actual gradient components,=   -0.1099303408       -0.1099373468    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8645459463       0.1315949978E-01   0.6123200485E-02   0.1069191494E-01 after     46 steps, step: 0.0014643455
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86461       -0.86456       -0.86466     -0.109655149316E-03  0.108790538292E-03  -168.108355792     0.256E-01
 secdiag> predicted and actual gradient components,=   -0.1092228438       -0.1092298498    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8645641933       0.2556985447E-01   0.2110541831E-02   0.8233613084E-02 after     47 steps, step: 0.0017966612
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86465       -0.86460       -0.86469     -0.109402092903E-03  0.108537445556E-03  -168.108355792     0.954E-02
 secdiag> predicted and actual gradient components,=   -0.1089697692       -0.1089767703    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646004226       0.9544006590E-02   0.4190305088E-02   0.6300758482E-02 after     48 steps, step: 0.0004808225
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86466       -0.86462       -0.86471     -0.109156317137E-03  0.108291652595E-03  -168.108355792     0.725E-02
 secdiag> predicted and actual gradient components,=   -0.1087239849       -0.1087309813    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646177018       0.7249417974E-02   0.1998469454E-02   0.6188690801E-02 after     49 steps, step: 0.0005550837
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86468       -0.86463       -0.86473     -0.108804225334E-03  0.107939543540E-03  -168.108355792     0.648E-02
 secdiag> predicted and actual gradient components,=   -0.1083718844       -0.1083788748    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646349674       0.6477655692E-02   0.1996864242E-02   0.3995293790E-02 after     50 steps, step: 0.0009040368
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86468       -0.86464       -0.86473     -0.108064082241E-03  0.107199398485E-03  -168.108355792     0.208E-01
 secdiag> predicted and actual gradient components,=   -0.1076317404       -0.1076387243    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646369828       0.2082086912E-01   0.2330999920E-03   0.2229959579E-02 after     51 steps, step: 0.0012845920
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86471       -0.86466       -0.86475     -0.108188907831E-03  0.107324202702E-03  -168.108355792     0.625E-02
 secdiag> predicted and actual gradient components,=   -0.1077565553       -0.1077635393    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646582897       0.6254211283E-02   0.2464197635E-02   0.2697291883E-02 after     52 steps, step: 0.0001644796
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86471       -0.86467       -0.86476     -0.108170265605E-03  0.107305551978E-03  -168.108355792     0.424E-02
 secdiag> predicted and actual gradient components,=   -0.1077379088       -0.1077448933    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646667547       0.4239528058E-02   0.9789916880E-03   0.3443165199E-02 after     53 steps, step: 0.0002421794
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86472       -0.86468       -0.86477     -0.108008923746E-03  0.107144200911E-03  -168.108355792     0.561E-02
 secdiag> predicted and actual gradient components,=   -0.1075765623       -0.1075835465    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646760008       0.5606909894E-02   0.1069314483E-02   0.2048295702E-02 after     54 steps, step: 0.0005171864
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86473       -0.86468       -0.86478     -0.107838499929E-03  0.106973771040E-03  -168.108355792     0.924E-02
 secdiag> predicted and actual gradient components,=   -0.1074061355       -0.1074131197    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646821894       0.9237812100E-02   0.7157043059E-03   0.1785011136E-02 after     55 steps, step: 0.0005981925
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86473       -0.86469       -0.86478     -0.107656011636E-03  0.106791276693E-03  -168.108355792     0.439E-02
 secdiag> predicted and actual gradient components,=   -0.1072236442       -0.1072306270    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646881312       0.4391522675E-02   0.6871637330E-03   0.1402863121E-02 after     56 steps, step: 0.0004300337
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86474       -0.86469       -0.86478     -0.107658420546E-03  0.106793683244E-03  -168.108355792     0.284E-02
 secdiag> predicted and actual gradient components,=   -0.1072260519       -0.1072330344    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646903284       0.2842754354E-02   0.2540943440E-03   0.9412563310E-03 after     57 steps, step: 0.0000846478
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86474       -0.86469       -0.86479     -0.107668555131E-03  0.106803815299E-03  -168.108355792     0.268E-02
 secdiag> predicted and actual gradient components,=   -0.1072361852       -0.1072431669    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646930989       0.2675928375E-02   0.3204067543E-03   0.5745002842E-03 after     58 steps, step: 0.0001823279
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86474       -0.86470       -0.86479     -0.107640477978E-03  0.106775734935E-03  -168.108355792     0.321E-02
 secdiag> predicted and actual gradient components,=   -0.1072081065       -0.1072150873    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646961919       0.3212873561E-02   0.3576939635E-03   0.6780995716E-03 after     59 steps, step: 0.0002860070
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86474       -0.86470       -0.86479     -0.107613530020E-03  0.106748786578E-03  -168.108355792     0.582E-02
 secdiag> predicted and actual gradient components,=   -0.1071811583       -0.1071881386    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646967470       0.5815921262E-02   0.6419519889E-04   0.4218889327E-03 after     60 steps, step: 0.0004383629
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86475       -0.86470       -0.86479     -0.107614299935E-03  0.106749554334E-03  -168.108355792     0.145E-02
 secdiag> predicted and actual gradient components,=   -0.1071819271       -0.1071889074    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646987659       0.1452822028E-02   0.2334865884E-03   0.2976816374E-03 after     61 steps, step: 0.0000822082
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86475       -0.86470       -0.86479     -0.107607653916E-03  0.106742908031E-03  -168.108355792     0.101E-02
 secdiag> predicted and actual gradient components,=   -0.1071752810       -0.1071822612    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646990481       0.1014018049E-02   0.3263198832E-04   0.2661185005E-03 after     62 steps, step: 0.0000282870
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86475       -0.86470       -0.86479     -0.107592970664E-03  0.106728224438E-03  -168.108355792     0.111E-02
 secdiag> predicted and actual gradient components,=   -0.1071605976       -0.1071675776    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646994078       0.1105871132E-02   0.4159664854E-04   0.7422862328E-04 after     63 steps, step: 0.0000924198
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86475       -0.86470       -0.86479     -0.107585503429E-03  0.106720757117E-03  -168.108355792     0.186E-02
 secdiag> predicted and actual gradient components,=   -0.1071531303       -0.1071601100    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646994583       0.1864512985E-02   0.5843979838E-05   0.4744062595E-04 after     64 steps, step: 0.0000920386
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86475       -0.86470       -0.86479     -0.107587596773E-03  0.106722850319E-03  -168.108355792     0.590E-03
 secdiag> predicted and actual gradient components,=   -0.1071552235       -0.1071622033    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646996154       0.5904292422E-03   0.1817460818E-04   0.2401858696E-04 after     65 steps, step: 0.0000203962
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86475       -0.86470       -0.86479     -0.107589596809E-03  0.106724850355E-03  -168.108355792     0.401E-03
 secdiag> predicted and actual gradient components,=   -0.1071572236       -0.1071642032    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8646996567       0.4011245350E-03   0.4773368542E-05   0.2294797586E-04 after     66 steps, step: 0.0000139243
 xmylbfgs> Smallest eigenvalue converged in   66 steps. Eigenvalue=     -0.8646997 RMS force=      0.0004011 % changes=    0.47734E-05    0.22948E-04
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0008783362
 beig> Overlap with previous vector=      0.8603434
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.107164E+00   -0.864700E+00 -0.110000E+00  0.100000E+00    0.119887E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.10787813696467197        0.1919019715     after      0 steps
 mylbfgs> Energy and RMS force=    -168.11444888853688440        0.2069135079     after      1 steps, step:  0.18205E-01
 mylbfgs> Energy and RMS force=    -168.12091833619894032        0.1218181357     after      2 steps, step:  0.53411E-02
 mylbfgs> Energy and RMS force=    -168.13192773965494098        0.1163726573     after      3 steps, step:  0.29877E-01
 mylbfgs> Energy and RMS force=    -168.14413446426269161        0.1872469135     after      4 steps, step:  0.48161E-01
 mylbfgs> Energy and RMS force=    -168.15661321170142628        0.2838578104     after      5 steps, step:  0.70202E-01
 mylbfgs> Energy and RMS force=    -168.16914565200966081        0.1892470992     after      6 steps, step:  0.31583E-01
 mylbfgs> Energy and RMS force=    -168.17298281829266671        0.2690855446     after      7 steps, step:  0.59115E-01
 mylbfgs> Energy and RMS force=    -168.18382627418296238        0.1936632176     after      8 steps, step:  0.52841E-01
 mylbfgs> Energy and RMS force=    -168.19308414855757405        0.1105406276     after      9 steps, step:  0.34266E-01
 mylbfgs> Energy and RMS force=    -168.19867508046229432        0.8710618571E-01 after     10 steps, step:  0.20272E-01
 mylbfgs> Energy and RMS force=    -168.20456767613580951        0.8327701013E-01 after     11 steps, step:  0.21337E-01
 mylbfgs> Energy and RMS force=    -168.20956676929534979        0.1041273200     after     12 steps, step:  0.27658E-01
 mylbfgs> Energy and RMS force=    -168.21217495065121739        0.1374136649     after     13 steps, step:  0.23310E-01
 mylbfgs> Energy and RMS force=    -168.21532789927610452        0.7081545637E-01 after     14 steps, step:  0.41079E-02
 mylbfgs> Energy and RMS force=    -168.21887036693777873        0.6492309066E-01 after     15 steps, step:  0.13486E-01
 mylbfgs> Energy and RMS force=    -168.22208700090939715        0.8184823537E-01 after     16 steps, step:  0.19130E-01
 mylbfgs> Energy and RMS force=    -168.22906745109150961        0.1278912742     after     17 steps, step:  0.48891E-01
 energy increase:    -168.229067451092     to     -168.228732625991     decreasing step to  0.60819699E-02
 mylbfgs> Energy and RMS force=    -168.23036352862760623        0.1145046894     after     18 steps, step:  0.60820E-02
 mylbfgs> Energy and RMS force=    -168.23658535281927584        0.6549020339E-01 after     19 steps, step:  0.40686E-01
 mylbfgs> Energy and RMS force=    -168.23880054970081233        0.9409159071E-01 after     20 steps, step:  0.10741E-01
 bfgsts> RMS grad=    0.1246036891     subspace grad=    0.9409159071E-01 unscaled EF step length=    0.1220851013    

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     8.8439         8.8439         8.8438      0.876611488366E-03 -0.867767637516E-03  -168.238800550      5.46    
 secdiag> predicted and actual gradient components,=    0.8721895629        0.8721944503    
 xmylbfgs> Eigenvalue and RMS=     8.843940387         5.457084611     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.5846         5.5847         5.5846      0.876578473708E-03 -0.870993826311E-03  -168.238800550      3.13    
 secdiag> predicted and actual gradient components,=    0.8737861500        0.8737910086    
 xmylbfgs> Eigenvalue, RMS, % change=    5.584731948        3.130546163        58.35926359     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.1304         4.1305         4.1304      0.868596301331E-03 -0.864465867807E-03  -168.238800550      2.21    
 secdiag> predicted and actual gradient components,=    0.8665310846        0.8665368345    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.130514747        2.214741468        35.20668221        114.1123063     after      2 steps, step: 0.0690214877
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8540         2.8541         2.8539      0.863964834622E-03 -0.861110815094E-03  -168.238800550      2.15    
 secdiag> predicted and actual gradient components,=    0.8625378249        0.8625446915    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.854098147        2.153986339        44.72223919        95.67413804     after      3 steps, step: 0.1304992684
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.7498         2.7499         2.7497      0.842762276676E-03 -0.840012491977E-03  -168.238800550      3.22    
 secdiag> predicted and actual gradient components,=    0.8413873843        0.8413949058    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.749862201        3.215619056        3.790587978        50.20806299     after      4 steps, step: 0.0888339262
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2916         2.2917         2.2915      0.851494201015E-03 -0.849202600705E-03  -168.238800550     0.924    
 secdiag> predicted and actual gradient components,=    0.8503484009        0.8503557999    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.291677992       0.9238785205        19.99339396        24.54184913     after      5 steps, step: 0.0327202850
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1974         2.1975         2.1974      0.852897719682E-03 -0.850700285014E-03  -168.238800550     0.672    
 secdiag> predicted and actual gradient components,=    0.8517990023        0.8518064607    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.197512396       0.6716681354        4.285099654        25.13523047     after      6 steps, step: 0.0129618625
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0419         2.0420         2.0418      0.850446655136E-03 -0.848404753725E-03  -168.238800550     0.711    
 secdiag> predicted and actual gradient components,=    0.8494257044        0.8494333469    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.041979257       0.7110055166        7.616783481        12.22826990     after      7 steps, step: 0.0378884870
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9099         1.9100         1.9099      0.846040232744E-03 -0.844130303904E-03  -168.238800550     0.725    
 secdiag> predicted and actual gradient components,=    0.8450852683        0.8450931046    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.910007451       0.7250850554        6.909491662        15.05255616     after      8 steps, step: 0.0426585658
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.8300         1.8301         1.8299      0.831770858724E-03 -0.829940872222E-03  -168.238800550      1.19    
 secdiag> predicted and actual gradient components,=    0.8308558655        0.8308638010    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.830065256        1.190220289        4.368270208        11.57958714     after      9 steps, step: 0.0720081323
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7209         1.7210         1.7208      0.829525830454E-03 -0.827804954554E-03  -168.238800550     0.592    
 secdiag> predicted and actual gradient components,=    0.8286653925        0.8286733619    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.720954627       0.5919153794        6.340122359        10.98534624     after     10 steps, step: 0.0200004768
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6310         1.6311         1.6310      0.825355938048E-03 -0.823724907008E-03  -168.238800550     0.654    
 secdiag> predicted and actual gradient components,=    0.8245404225        0.8245483451    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.631109404       0.6540182617        5.508227885        12.19757863     after     11 steps, step: 0.0293936687
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.4937         1.4938         1.4937      0.813085259722E-03 -0.811591511422E-03  -168.238800550     0.807    
 secdiag> predicted and actual gradient components,=    0.8123383856        0.8123461123    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.493824114       0.8067715735        9.190191056        15.20463561     after     12 steps, step: 0.0646381832
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.2511         1.2512         1.2511      0.774837042997E-03 -0.773585916932E-03  -168.238800550      1.21    
 secdiag> predicted and actual gradient components,=    0.7742114800        0.7742184851    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.251193117        1.207549137        19.39197024        30.36432041     after     13 steps, step: 0.1415510345
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.0701         1.0702         1.0701      0.719031237850E-03 -0.717961093613E-03  -168.238800550      1.54    
 secdiag> predicted and actual gradient components,=    0.7184961657        0.7185020181    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.070195829        1.542928807        16.91253908        39.58418386     after     14 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.87638        0.87643        0.87633      0.693863504864E-03 -0.692987122505E-03  -168.238800550     0.671    
 secdiag> predicted and actual gradient components,=    0.6934253137        0.6934308910    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.8764297269       0.6712820137        22.10857257        42.76023263     after     15 steps, step: 0.0623954970
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.76316        0.76321        0.76312      0.683984209019E-03 -0.683221045904E-03  -168.238800550     0.541    
 secdiag> predicted and actual gradient components,=    0.6836026275        0.6836082643    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.7632086079       0.5414787087        14.83488496        40.22323884     after     16 steps, step: 0.0389123153
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.68325        0.68330        0.68321      0.669999942886E-03 -0.669316688629E-03  -168.238800550     0.623    
 secdiag> predicted and actual gradient components,=    0.6696583158        0.6696640140    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.6832974114       0.6227215027        11.69493623        28.26475153     after     17 steps, step: 0.0508656522
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.64042        0.64046        0.64038      0.640640562011E-03 -0.640000141829E-03  -168.238800550     0.809    
 secdiag> predicted and actual gradient components,=    0.6403203519        0.6403260133    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.6404587827       0.8086985270        6.688740930        19.16592115     after     18 steps, step: 0.0931751063
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.59730        0.59734        0.59726      0.640411530270E-03 -0.639814227753E-03  -168.238800550     0.321    
 secdiag> predicted and actual gradient components,=    0.6401128790        0.6401185025    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5973413719       0.3209324620        7.218219393        14.38976832     after     19 steps, step: 0.0087696051
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.57537        0.57541        0.57533      0.636048723919E-03 -0.635473353526E-03  -168.238800550     0.295    
 secdiag> predicted and actual gradient components,=    0.6357610387        0.6357666260    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5754088795       0.2948763764        3.811636073        11.30498772     after     20 steps, step: 0.0150860367
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.55246        0.55250        0.55243      0.626576457421E-03 -0.626023992709E-03  -168.238800550     0.279    
 secdiag> predicted and actual gradient components,=    0.6263002251        0.6263057860    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5525021534       0.2793742768        4.145997622        8.115664036     after     21 steps, step: 0.0293808266
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.54569        0.54573        0.54566      0.618134474166E-03 -0.617588782944E-03  -168.238800550     0.698    
 secdiag> predicted and actual gradient components,=    0.6178616286        0.6178672801    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5457270822       0.6978223901        1.241476078        5.438945268     after     22 steps, step: 0.0469478266
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.52056        0.52059        0.52052      0.613645443678E-03 -0.613124887650E-03  -168.238800550     0.181    
 secdiag> predicted and actual gradient components,=    0.6133851657        0.6133908226    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5205915916       0.1810423830        4.828255188        6.129672899     after     23 steps, step: 0.0112866052
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.51534        0.51538        0.51531      0.614924015366E-03 -0.614408671822E-03  -168.238800550     0.157    
 secdiag> predicted and actual gradient components,=    0.6146663436        0.6146720324    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5153793901       0.1569365897        1.011332942        5.888417866     after     24 steps, step: 0.0044557530
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.50330        0.50334        0.50327      0.616615901833E-03 -0.616112597982E-03  -168.238800550     0.198    
 secdiag> predicted and actual gradient components,=    0.6163642499        0.6163700479    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5033398801       0.1977614545        2.391924511        3.427447774     after     25 steps, step: 0.0152594441
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.50178        0.50182        0.50174      0.616931215973E-03 -0.616429437002E-03  -168.238800550     0.578    
 secdiag> predicted and actual gradient components,=    0.6166803265        0.6166862791    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5018155358       0.5783856273       0.3037658711        2.702956233     after     26 steps, step: 0.0314841527
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.48733        0.48737        0.48729      0.616502448906E-03 -0.616015118027E-03  -168.238800550     0.185    
 secdiag> predicted and actual gradient components,=    0.6162587835        0.6162647134    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4873673940       0.1851400325        2.964527793        3.277298888     after     27 steps, step: 0.0045640337
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.48276        0.48280        0.48273      0.615791191677E-03 -0.615308427143E-03  -168.238800550     0.120    
 secdiag> predicted and actual gradient components,=    0.6155498094        0.6155557406    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4828010441       0.1204204565       0.9458036461        3.938370051     after     28 steps, step: 0.0082200789
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.47794        0.47797        0.47790      0.614893278396E-03 -0.614415341147E-03  -168.238800550     0.128    
 secdiag> predicted and actual gradient components,=    0.6146543098        0.6146602629    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4779737215       0.1275551791        1.009955652        1.965311496     after     29 steps, step: 0.0157116413
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.47154        0.47158        0.47150      0.615112510076E-03 -0.614640968649E-03  -168.238800550     0.134    
 secdiag> predicted and actual gradient components,=    0.6148767394        0.6148827315    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4715781159       0.1335100338        1.356213401        2.379866207     after     30 steps, step: 0.0169369459
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.47165        0.47169        0.47162      0.614728867674E-03 -0.614257215148E-03  -168.238800550     0.350    
 secdiag> predicted and actual gradient components,=    0.6144930414        0.6144991189    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4716893671       0.3499130963       0.2358569907E-01    1.332307829     after     31 steps, step: 0.0257756505
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.46537        0.46541        0.46534      0.615880276598E-03 -0.615414903478E-03  -168.238800550     0.104    
 secdiag> predicted and actual gradient components,=    0.6156475900        0.6156536596    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4654099725       0.1039477985        1.349217878        1.325313956     after     32 steps, step: 0.0076656835
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.46374        0.46378        0.46371      0.616617589998E-03 -0.616153845073E-03  -168.238800550     0.855E-01
 secdiag> predicted and actual gradient components,=    0.6163857175        0.6163917940    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4637819359       0.8545490130E-01   0.3510349332        1.704989037     after     33 steps, step: 0.0033192696
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.46000        0.46003        0.45996      0.618560196784E-03 -0.618100201422E-03  -168.238800550     0.109    
 secdiag> predicted and actual gradient components,=    0.6183301991        0.6183363252    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4600328378       0.1086662029       0.8149631501        1.168858889     after     34 steps, step: 0.0099206188
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45995        0.45999        0.45991      0.620900454464E-03 -0.620440502075E-03  -168.238800550     0.286    
 secdiag> predicted and actual gradient components,=    0.6206704783        0.6206766360    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4599904323       0.2856333478       0.9218778095E-02   0.8242570579     after     35 steps, step: 0.0134851735
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45665        0.45668        0.45661      0.620446399466E-03 -0.619989753176E-03  -168.238800550     0.824E-01
 secdiag> predicted and actual gradient components,=    0.6202180763        0.6202242510    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4566844256       0.8235778363E-01   0.7239149324       0.7332004466     after     36 steps, step: 0.0022461491
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45577        0.45581        0.45573      0.620420717695E-03 -0.619964949522E-03  -168.238800550     0.535E-01
 secdiag> predicted and actual gradient components,=    0.6201928336        0.6201990198    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4558063797       0.5351397128E-01   0.1926357162       0.9179451674     after     37 steps, step: 0.0035344815
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45456        0.45460        0.45452      0.620809368371E-03 -0.620354811474E-03  -168.238800550     0.627E-01
 secdiag> predicted and actual gradient components,=    0.6205820899        0.6205883010    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4545952699       0.6267102966E-01   0.2664149601       0.4595638867     after     38 steps, step: 0.0081607740
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45334        0.45338        0.45330      0.621564558202E-03 -0.621111214798E-03  -168.238800550     0.641E-01
 secdiag> predicted and actual gradient components,=    0.6213378865        0.6213441349    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4533820535       0.6405347905E-01   0.2675924965       0.5347203630     after     39 steps, step: 0.0078292933
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45385        0.45389        0.45381      0.623547242299E-03 -0.623093392988E-03  -168.238800550     0.174    
 secdiag> predicted and actual gradient components,=    0.6233203176        0.6233266346    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4538882833       0.1744030946       0.1115318016       0.1557622442     after     40 steps, step: 0.0120612015
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45240        0.45244        0.45236      0.622931259272E-03 -0.622478860976E-03  -168.238800550     0.307E-01
 secdiag> predicted and actual gradient components,=    0.6227050601        0.6227113543    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4524372626       0.3072566182E-01   0.3207120265       0.2088225291     after     41 steps, step: 0.0049163756
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45228        0.45232        0.45224      0.622970460853E-03 -0.622518184599E-03  -168.238800550     0.266E-01
 secdiag> predicted and actual gradient components,=    0.6227443227        0.6227506164    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4523151122       0.2662439300E-01   0.2700559577E-01   0.3478042325     after     42 steps, step: 0.0010488619
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45184        0.45188        0.45181      0.623832096267E-03 -0.623380251596E-03  -168.238800550     0.374E-01
 secdiag> predicted and actual gradient components,=    0.6236061739        0.6236124814    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4518836284       0.3742983683E-01   0.9548560515E-01   0.1225169874     after     43 steps, step: 0.0033688429
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45198        0.45202        0.45194      0.624621764587E-03 -0.624169783237E-03  -168.238800550     0.987E-01
 secdiag> predicted and actual gradient components,=    0.6243957739        0.6244020891    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4520203833       0.9874961414E-01   0.3025413888E-01   0.6520257792E-01 after     44 steps, step: 0.0037319163
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45156        0.45160        0.45152      0.624651916212E-03 -0.624200355588E-03  -168.238800550     0.248E-01
 secdiag> predicted and actual gradient components,=    0.6244261359        0.6244324525    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4515997399       0.2476483104E-01   0.9314518347E-01   0.6286286431E-01 after     45 steps, step: 0.0014022298
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45149        0.45153        0.45145      0.624864806184E-03 -0.624413315478E-03  -168.238800550     0.181E-01
 secdiag> predicted and actual gradient components,=    0.6246390608        0.6246453793    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4515297031       0.1807611577E-01   0.1551099105E-01   0.1086706223     after     46 steps, step: 0.0007946281
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45135        0.45139        0.45131      0.625607715165E-03 -0.625156362361E-03  -168.238800550     0.171E-01
 secdiag> predicted and actual gradient components,=    0.6253820388        0.6253883632    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4513920359       0.1714223841E-01   0.3049836327E-01   0.4601408492E-01 after     47 steps, step: 0.0023432515
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45122        0.45126        0.45118      0.626405483672E-03 -0.625954260926E-03  -168.238800550     0.182E-01
 secdiag> predicted and actual gradient components,=    0.6261798723        0.6261862024    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4512620608       0.1819305841E-01   0.2880258288E-01   0.5930973047E-01 after     48 steps, step: 0.0020014785
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45126        0.45130        0.45122      0.627712184496E-03 -0.627260923892E-03  -168.238800550     0.540E-01
 secdiag> predicted and actual gradient components,=    0.6274865542        0.6274928931    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4512999147       0.5400632706E-01   0.8387752767E-02   0.2041241423E-01 after     49 steps, step: 0.0035487651
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45111        0.45115        0.45107      0.627344178042E-03 -0.626893066425E-03  -168.238800550     0.110E-01
 secdiag> predicted and actual gradient components,=    0.6271186222        0.6271249576    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4511509345       0.1101364330E-01   0.3302225231E-01   0.2463172972E-01 after     50 steps, step: 0.0013669133
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45110        0.45113        0.45106      0.627331821732E-03 -0.626880726060E-03  -168.238800550     0.908E-02
 secdiag> predicted and actual gradient components,=    0.6271062739        0.6271126083    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4511348888       0.9075603671E-02   0.3556746323E-02   0.3658017315E-01 after     51 steps, step: 0.0003073003
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45105        0.45109        0.45101      0.627630446616E-03 -0.627179392524E-03  -168.238800550     0.132E-01
 secdiag> predicted and actual gradient components,=    0.6274049196        0.6274112522    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4510934098       0.1318848656E-01   0.9195212954E-02   0.1275228633E-01 after     52 steps, step: 0.0010791250
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45106        0.45110        0.45102      0.628114473187E-03 -0.627663415571E-03  -168.238800550     0.286E-01
 secdiag> predicted and actual gradient components,=    0.6278889444        0.6278952736    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4510969315       0.2857758453E-01   0.7806924077E-03   0.8414448760E-02 after     53 steps, step: 0.0011771982
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45102        0.45106        0.45099      0.628049766590E-03 -0.627598741715E-03  -168.238800550     0.844E-02
 secdiag> predicted and actual gradient components,=    0.6278242542        0.6278305853    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4510641911       0.8438231126E-02   0.7258468087E-02   0.6477719013E-02 after     54 steps, step: 0.0003273065
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45102        0.45106        0.45098      0.628155035741E-03 -0.627704019223E-03  -168.238800550     0.614E-02
 secdiag> predicted and actual gradient components,=    0.6279295275        0.6279358592    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4510558469       0.6141139728E-02   0.1849927642E-02   0.9108530006E-02 after     55 steps, step: 0.0002603512
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45100        0.45104        0.45096      0.628500336234E-03 -0.628049334921E-03  -168.238800550     0.692E-02
 secdiag> predicted and actual gradient components,=    0.6282748356        0.6282811685    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4510407542       0.6916374419E-02   0.3346201836E-02   0.5196191381E-02 after     56 steps, step: 0.0007628275
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45098        0.45102        0.45094      0.628848726961E-03 -0.628397744265E-03  -168.238800550     0.633E-02
 secdiag> predicted and actual gradient components,=    0.6286232356        0.6286295714    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4510221265       0.6332232683E-02   0.4130107113E-02   0.7476447151E-02 after     57 steps, step: 0.0007826322
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45100        0.45104        0.45096      0.629742942408E-03 -0.629291940811E-03  -168.238800550     0.312E-01
 secdiag> predicted and actual gradient components,=    0.6295174416        0.6295237837    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4510412038       0.3120306216E-01   0.4229610742E-02   0.9967831674E-04 after     58 steps, step: 0.0019628653
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45096        0.45100        0.45092      0.629498461223E-03 -0.629047504106E-03  -168.238800550     0.439E-02
 secdiag> predicted and actual gradient components,=    0.6292729827        0.6292793246    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509965674       0.4393575581E-02   0.9897284816E-02   0.5667255457E-02 after     59 steps, step: 0.0005089300
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45095        0.45099        0.45091      0.629428498826E-03 -0.628977545091E-03  -168.238800550     0.346E-02
 secdiag> predicted and actual gradient components,=    0.6292030220        0.6292093639    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509932608       0.3462935729E-02   0.7331715624E-03   0.1063052894E-01 after     60 steps, step: 0.0001812030
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45095        0.45099        0.45091      0.629460700964E-03 -0.629009755329E-03  -168.238800550     0.605E-02
 secdiag> predicted and actual gradient components,=    0.6292352281        0.6292415713    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509850805       0.6049609901E-02   0.1813868518E-02   0.2547053379E-02 after     61 steps, step: 0.0005333119
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45094        0.45098        0.45090      0.629513229995E-03 -0.629062285867E-03  -168.238800550     0.125E-01
 secdiag> predicted and actual gradient components,=    0.6292877579        0.6292941027    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509836006       0.1248235427E-01   0.3281591814E-03   0.2142033651E-02 after     62 steps, step: 0.0006852083
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45094        0.45098        0.45090      0.629587462612E-03 -0.629136525646E-03  -168.238800550     0.430E-02
 secdiag> predicted and actual gradient components,=    0.6293619941        0.6293683386    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509765409       0.4298192405E-02   0.1565427698E-02   0.1893592017E-02 after     63 steps, step: 0.0001701447
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45093        0.45097        0.45089      0.629669173605E-03 -0.629218239197E-03  -168.238800550     0.276E-02
 secdiag> predicted and actual gradient components,=    0.6294437064        0.6294500510    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509740222       0.2762757911E-02   0.5585077950E-03   0.2123944236E-02 after     64 steps, step: 0.0001846349
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45093        0.45097        0.45089      0.629780964033E-03 -0.629330032353E-03  -168.238800550     0.262E-02
 secdiag> predicted and actual gradient components,=    0.6295554982        0.6295618433    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509712830       0.2624905743E-02   0.6073912226E-03   0.1165902410E-02 after     65 steps, step: 0.0003229619
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45093        0.45097        0.45089      0.629881989852E-03 -0.629431061128E-03  -168.238800550     0.234E-02
 secdiag> predicted and actual gradient components,=    0.6296565255        0.6296628718    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509683152       0.2341044379E-02   0.6580966565E-03   0.1265491876E-02 after     66 steps, step: 0.0003220699
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45093        0.45097        0.45089      0.629989438778E-03 -0.629538506701E-03  -168.238800550     0.106E-01
 secdiag> predicted and actual gradient components,=    0.6297639727        0.6297703198    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509716423       0.1058770157E-01   0.7377630131E-03   0.7967121176E-04 after     67 steps, step: 0.0004213189
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45093        0.45097        0.45089      0.629935176221E-03 -0.629484248975E-03  -168.238800550     0.148E-02
 secdiag> predicted and actual gradient components,=    0.6297097126        0.6297160595    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509669019       0.1482237548E-02   0.1051162130E-02   0.3133913619E-03 after     68 steps, step: 0.0002124568
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45093        0.45097        0.45089      0.629930378437E-03 -0.629479451305E-03  -168.238800550     0.125E-02
 secdiag> predicted and actual gradient components,=    0.6297049149        0.6297112617    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509666694       0.1251135105E-02   0.5155203858E-04   0.1102714711E-02 after     69 steps, step: 0.0000280488
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45093        0.45097        0.45089      0.629930422690E-03 -0.629479496780E-03  -168.238800550     0.135E-02
 secdiag> predicted and actual gradient components,=    0.6297049597        0.6297113062    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509655983       0.1352389485E-02   0.2375079992E-03   0.2890601602E-03 after     70 steps, step: 0.0001737011
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45093        0.45097        0.45089      0.629940824666E-03 -0.629489899012E-03  -168.238800550     0.362E-02
 secdiag> predicted and actual gradient components,=    0.6297153618        0.6297217078    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509652909       0.3620604397E-02   0.6816813036E-04   0.3056762914E-03 after     71 steps, step: 0.0001636785
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45093        0.45096        0.45089      0.629946095671E-03 -0.629495170671E-03  -168.238800550     0.165E-02
 secdiag> predicted and actual gradient components,=    0.6297206332        0.6297269790    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509645700       0.1650619976E-02   0.1598712876E-03   0.2280395269E-03 after     72 steps, step: 0.0000674147
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45092        0.45096        0.45088      0.629961031080E-03 -0.629510106705E-03  -168.238800550     0.116E-02
 secdiag> predicted and actual gradient components,=    0.6297355689        0.6297419146    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509639584       0.1158261004E-02   0.1356096342E-03   0.2954811386E-03 after     73 steps, step: 0.0001157081
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45092        0.45096        0.45088      0.629977594258E-03 -0.629526670338E-03  -168.238800550     0.143E-02
 secdiag> predicted and actual gradient components,=    0.6297521323        0.6297584779    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509634873       0.1427967577E-02   0.1044587585E-03   0.2400685344E-03 after     74 steps, step: 0.0001284707
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45092        0.45096        0.45088      0.630008170987E-03 -0.629557247862E-03  -168.238800550     0.170E-02
 secdiag> predicted and actual gradient components,=    0.6297827094        0.6297890558    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509627269       0.1700606552E-02   0.1686353016E-03   0.2730942363E-03 after     75 steps, step: 0.0002153402
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45092        0.45096        0.45088      0.630048494742E-03 -0.629597571333E-03  -168.238800550     0.428E-02
 secdiag> predicted and actual gradient components,=    0.6298230330        0.6298293799    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509630258       0.4275455212E-02   0.6630122303E-04   0.1023339668E-03 after     76 steps, step: 0.0002897512
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45092        0.45096        0.45088      0.630045610393E-03 -0.629594687695E-03  -168.238800550     0.664E-03
 secdiag> predicted and actual gradient components,=    0.6298201490        0.6298264961    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509622010       0.6644680793E-03   0.1829011285E-03   0.1165997842E-03 after     77 steps, step: 0.0000672333
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.45092        0.45096        0.45088      0.630044972127E-03 -0.629594049570E-03  -168.238800550     0.495E-03
 secdiag> predicted and actual gradient components,=    0.6298195108        0.6298258581    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4509621418       0.4954531294E-03   0.1313855697E-04   0.1960397095E-03 after     78 steps, step: 0.0000195698
 xmylbfgs> Smallest eigenvalue converged in   78 steps. Eigenvalue=      0.4509621 RMS force=      0.0004955 % changes=    0.13139E-04    0.19604E-03
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0008146626
 beig> Overlap with previous vector=      0.6617248
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.629826E+00    0.450962E+00  0.300000E+00  0.100000E+00    0.119887E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.08092272918423760        0.3657134474     after      0 steps
 mylbfgs> Energy and RMS force=    -168.13621919082791578        0.2189443269     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.14865819866875540        0.1897015371     after      2 steps, step:  0.19628E-01
 mylbfgs> Energy and RMS force=    -168.15581156223515791        0.8708306514E-01 after      3 steps, step:  0.10815E-01
 mylbfgs> Energy and RMS force=    -168.15816945532947102        0.5685357535E-01 after      4 steps, step:  0.66656E-02
 mylbfgs> Energy and RMS force=    -168.16060491689526657        0.4788908573E-01 after      5 steps, step:  0.11092E-01
 mylbfgs> Energy and RMS force=    -168.16118062279517176        0.7439236220E-01 after      6 steps, step:  0.10458E-01
 mylbfgs> Energy and RMS force=    -168.16194717799089631        0.2344653632E-01 after      7 steps, step:  0.22348E-02
 mylbfgs> Energy and RMS force=    -168.16211577933032117        0.1728416103E-01 after      8 steps, step:  0.22706E-02
 mylbfgs> Energy and RMS force=    -168.16237177629494681        0.2031691175E-01 after      9 steps, step:  0.32752E-02
 mylbfgs> Energy and RMS force=    -168.16266722896611441        0.2868081372E-01 after     10 steps, step:  0.61253E-02
 mylbfgs> Energy and RMS force=    -168.16285981343276035        0.2121246556E-01 after     11 steps, step:  0.41322E-02
 mylbfgs> Energy and RMS force=    -168.16297324130596280        0.1207528387E-01 after     12 steps, step:  0.11467E-02
 mylbfgs> Energy and RMS force=    -168.16309227462065223        0.1073164290E-01 after     13 steps, step:  0.23458E-02
 mylbfgs> Energy and RMS force=    -168.16316873295801315        0.1121382957E-01 after     14 steps, step:  0.20819E-02
 mylbfgs> Energy and RMS force=    -168.16319203444092523        0.2074305931E-01 after     15 steps, step:  0.38997E-02
 mylbfgs> Energy and RMS force=    -168.16326060870105152        0.5285766930E-02 after     16 steps, step:  0.75781E-03
 mylbfgs> Energy and RMS force=    -168.16327260329660476        0.4554791122E-02 after     17 steps, step:  0.44782E-03
 mylbfgs> Energy and RMS force=    -168.16329640528363143        0.4732738767E-02 after     18 steps, step:  0.10551E-02
 mylbfgs> Energy and RMS force=    -168.16330705748526952        0.8000451839E-02 after     19 steps, step:  0.14609E-02
 mylbfgs> Energy and RMS force=    -168.16331906815983643        0.2483762288E-02 after     20 steps, step:  0.63359E-03
 bfgsts> RMS grad=    0.3841958766E-02 subspace grad=    0.2483762288E-02 unscaled EF step length=    0.7041470552    

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.0792         6.0792         6.0791      0.343506213198E-04 -0.282714480306E-04  -168.163319068      5.07    
 secdiag> predicted and actual gradient components,=    0.3131103468E-01    0.3129604658E-01
 xmylbfgs> Eigenvalue and RMS=     6.079222659         5.068743044     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1665         3.1665         3.1664      0.326930674248E-04 -0.295265803061E-04  -168.163319068      3.09    
 secdiag> predicted and actual gradient components,=    0.3110982387E-01    0.3109836024E-01
 xmylbfgs> Eigenvalue, RMS, % change=    3.166539485        3.089913649        91.98316293     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9794         1.9794         1.9793      0.321119837849E-04 -0.301326330998E-04  -168.163319068      1.79    
 secdiag> predicted and actual gradient components,=    0.3112230844E-01    0.3111222471E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.979403027        1.787942183        59.97446921        207.1240459     after      2 steps, step: 0.0641511039
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.2740         1.2740         1.2739      0.316134867830E-04 -0.303395122216E-04  -168.163319068      1.30    
 secdiag> predicted and actual gradient components,=    0.3097649950E-01    0.3096788479E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.274025293        1.303162754        55.36606981        148.5460455     after      3 steps, step: 0.0728149196
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.99825        0.99830        0.99820      0.311595570963E-04 -0.301613086151E-04  -168.163319068      1.90    
 secdiag> predicted and actual gradient components,=    0.3066043286E-01    0.3065244930E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.9982997139        1.898852110        27.61951902        98.27743102     after      4 steps, step: 0.0710976742
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.74180        0.74185        0.74174      0.309666968121E-04 -0.302249014510E-04  -168.163319068     0.877    
 secdiag> predicted and actual gradient components,=    0.3059579913E-01    0.3058762484E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.7418472944       0.8771426751        34.56943517        71.73686592     after      5 steps, step: 0.0259884447
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.59126        0.59131        0.59121      0.308227085952E-04 -0.302314496992E-04  -168.163319068     0.786    
 secdiag> predicted and actual gradient components,=    0.3052707915E-01    0.3051862806E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5913119375       0.7856578428        25.45785858        68.82793167     after      6 steps, step: 0.0291664116
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.43324        0.43330        0.43319      0.305902183300E-04 -0.301569739349E-04  -168.163319068     0.763    
 secdiag> predicted and actual gradient components,=    0.3037359613E-01    0.3036499981E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4332989276       0.7630884877        36.46743620        71.20912311     after      7 steps, step: 0.0450016855
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.41843        0.41849        0.41838      0.301892638106E-04 -0.297708297978E-04  -168.163319068      1.83    
 secdiag> predicted and actual gradient components,=    0.2998004680E-01    0.2997178165E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.4184897993        1.828989041        3.538707108        41.29661906     after      8 steps, step: 0.0738204739
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.26806        0.26812        0.26801      0.301308043049E-04 -0.298627421103E-04  -168.163319068     0.461    
 secdiag> predicted and actual gradient components,=    0.2999677321E-01    0.2998845312E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.2681178576       0.4614362189        56.08426945        61.60763459     after      9 steps, step: 0.0136866783
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.24155        0.24160        0.24149      0.301164414793E-04 -0.298748927037E-04  -168.163319068     0.331    
 secdiag> predicted and actual gradient components,=    0.2999566709E-01    0.2998739889E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.2416041501       0.3305667751        10.97402816        73.21300113     after     10 steps, step: 0.0075725835
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.20085        0.20090        0.20079      0.299983814784E-04 -0.297975348644E-04  -168.163319068     0.370    
 secdiag> predicted and actual gradient components,=    0.2989795817E-01    0.2988981503E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.2009014404       0.3704753464        20.26003879        33.45740931     after     11 steps, step: 0.0227523076
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.16476        0.16481        0.16471      0.298024088750E-04 -0.296376490780E-04  -168.163319068     0.571    
 secdiag> predicted and actual gradient components,=    0.2972002898E-01    0.2971190050E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.1648142518       0.5710376749        21.89567237        46.59178288     after     12 steps, step: 0.0305137125
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.13133        0.13139        0.13128      0.295700804145E-04 -0.294387482427E-04  -168.163319068     0.347    
 secdiag> predicted and actual gradient components,=    0.2950441433E-01    0.2949631705E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.1313862670       0.3471979192        25.44252573        52.90901018     after     13 steps, step: 0.0294919313
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.10972        0.10978        0.10967      0.294348234888E-04 -0.293251025028E-04  -168.163319068     0.273    
 secdiag> predicted and actual gradient components,=    0.2937996300E-01    0.2937185929E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.1097750730       0.2726273760        19.68679540        50.13813912     after     14 steps, step: 0.0148417792
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.77074E-01    0.77128E-01    0.77020E-01  0.290931716904E-04 -0.290160976988E-04  -168.163319068     0.301    
 secdiag> predicted and actual gradient components,=    0.2905463469E-01    0.2904650317E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.7712810970E-01   0.3009752976        42.32822949        70.34809683     after     15 steps, step: 0.0360068152
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.51515E-01    0.51568E-01    0.51461E-01  0.286626879245E-04 -0.286111730361E-04  -168.163319068     0.657    
 secdiag> predicted and actual gradient components,=    0.2863693048E-01    0.2862891313E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5156826438E-01   0.6566490441        49.56506804        112.8733133     after     16 steps, step: 0.0446608135
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.24549E-01    0.24602E-01    0.24495E-01  0.284900301040E-04 -0.284654815630E-04  -168.163319068     0.321    
 secdiag> predicted and actual gradient components,=    0.2847775583E-01    0.2846980637E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.2460179352E-01   0.3206382883        109.6118087        213.5060443     after     17 steps, step: 0.0157934413
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.64829E-02    0.65359E-02    0.64299E-02  0.282844216031E-04 -0.282779386680E-04  -168.163319068     0.209    
 secdiag> predicted and actual gradient components,=    0.2828118014E-01    0.2827331690E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.6535932989E-02   0.2093181882        276.4082888        688.9962224     after     18 steps, step: 0.0209483315
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.28948E-02   -0.28418E-02   -0.29477E-02  0.281464603233E-04 -0.281493550460E-04  -168.163319068     0.220    
 secdiag> predicted and actual gradient components,=    0.2814790768E-01    0.2814009112E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2841760287E-02   0.2201371625        329.9959296        965.7237429     after     19 steps, step: 0.0138396599
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.86247E-02   -0.85719E-02   -0.86775E-02  0.277799878461E-04 -0.277886125275E-04  -168.163319068     0.572    
 secdiag> predicted and actual gradient components,=    0.2778430019E-01    0.2777650629E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8571886579E-02   0.5722174806        66.84790144        176.2484773     after     20 steps, step: 0.0372715720
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.24191E-01   -0.24139E-01   -0.24244E-01  0.277151057446E-04 -0.277392972237E-04  -168.163319068     0.150    
 secdiag> predicted and actual gradient components,=    0.2772720148E-01    0.2771941981E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2413865758E-01   0.1501760998        64.48896733        88.22734745     after     21 steps, step: 0.0068517938
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.26751E-01   -0.26698E-01   -0.26804E-01  0.277389775647E-04 -0.277657281345E-04  -168.163319068     0.109    
 secdiag> predicted and actual gradient components,=    0.2775235285E-01    0.2774454119E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2669751600E-01   0.1085840946        9.584631118        67.89256882     after     22 steps, step: 0.0035953118
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.31252E-01   -0.31199E-01   -0.31306E-01  0.277051368869E-04 -0.277363890007E-04  -168.163319068     0.944E-01
 secdiag> predicted and actual gradient components,=    0.2772076294E-01    0.2771287270E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3119865627E-01   0.9438650107E-01    14.42735297        22.62917553     after     23 steps, step: 0.0077754343
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32032E-01   -0.31978E-01   -0.32086E-01  0.275459906049E-04 -0.275780224115E-04  -168.163319068     0.261    
 secdiag> predicted and actual gradient components,=    0.2756200651E-01    0.2755410467E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3197780576E-01   0.2613551264        2.436532076        16.51235797     after     24 steps, step: 0.0147886880
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.35097E-01   -0.35043E-01   -0.35151E-01  0.275529867793E-04 -0.275880832987E-04  -168.163319068     0.649E-01
 secdiag> predicted and actual gradient components,=    0.2757053504E-01    0.2756261292E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3504250977E-01   0.6489522805E-01    8.745674981        10.96911588     after     25 steps, step: 0.0021759905
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.35532E-01   -0.35478E-01   -0.35586E-01  0.275324086374E-04 -0.275679404922E-04  -168.163319068     0.396E-01
 secdiag> predicted and actual gradient components,=    0.2755017456E-01    0.2754225103E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3547787913E-01   0.3957975583E-01    1.227157238        9.865509035     after     26 steps, step: 0.0018156481
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.35953E-01   -0.35899E-01   -0.36007E-01  0.274948310164E-04 -0.275307841093E-04  -168.163319068     0.447E-01
 secdiag> predicted and actual gradient components,=    0.2751280756E-01    0.2750488100E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3589907854E-01   0.4466420706E-01    1.173287512        2.386046668     after     27 steps, step: 0.0032489945
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.36474E-01   -0.36420E-01   -0.36528E-01  0.274582256736E-04 -0.274946995660E-04  -168.163319068     0.458E-01
 secdiag> predicted and actual gradient components,=    0.2747646262E-01    0.2746853043E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3641974234E-01   0.4582464522E-01    1.429619687        2.586133650     after     28 steps, step: 0.0035612611
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.36486E-01   -0.36432E-01   -0.36540E-01  0.274151345820E-04 -0.274516207242E-04  -168.163319068     0.102    
 secdiag> predicted and actual gradient components,=    0.2743337765E-01    0.2742544155E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3643195515E-01   0.1018371464       0.3352224124E-01    1.462662688     after     29 steps, step: 0.0048537737
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.36965E-01   -0.36911E-01   -0.37019E-01  0.274242545402E-04 -0.274612193891E-04  -168.163319068     0.285E-01
 secdiag> predicted and actual gradient components,=    0.2744273696E-01    0.2743480316E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3691066428E-01   0.2853922276E-01    1.296939886        1.330027364     after     30 steps, step: 0.0011397310
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37077E-01   -0.37022E-01   -0.37131E-01  0.274280054953E-04 -0.274650820131E-04  -168.163319068     0.217E-01
 secdiag> predicted and actual gradient components,=    0.2744654375E-01    0.2743861167E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3702236646E-01   0.2173604128E-01   0.3017153911        1.594742210     after     31 steps, step: 0.0006259732
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37295E-01   -0.37241E-01   -0.37349E-01  0.274275941479E-04 -0.274648889160E-04  -168.163319068     0.257E-01
 secdiag> predicted and actual gradient components,=    0.2744624153E-01    0.2743831129E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3724067289E-01   0.2566216506E-01   0.5862043162       0.8861510387     after     32 steps, step: 0.0019333653
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37485E-01   -0.37431E-01   -0.37539E-01  0.274183767317E-04 -0.274558620106E-04  -168.163319068     0.267E-01
 secdiag> predicted and actual gradient components,=    0.2743711937E-01    0.2742919128E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3743109720E-01   0.2670978305E-01   0.5087329041        1.091955006     after     33 steps, step: 0.0022962793
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37488E-01   -0.37434E-01   -0.37542E-01  0.273979024996E-04 -0.274353906207E-04  -168.163319068     0.630E-01
 secdiag> predicted and actual gradient components,=    0.2741664656E-01    0.2740871239E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3743404527E-01   0.6300373021E-01   0.7875370246E-02   0.5165682098     after     34 steps, step: 0.0045249759
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37719E-01   -0.37665E-01   -0.37773E-01  0.273973617766E-04 -0.274350811083E-04  -168.163319068     0.157E-01
 secdiag> predicted and actual gradient components,=    0.2741622144E-01    0.2740829123E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3766520786E-01   0.1568796619E-01   0.6137297622       0.6215567990     after     35 steps, step: 0.0009806607
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37762E-01   -0.37708E-01   -0.37816E-01  0.273938111945E-04 -0.274315729030E-04  -168.163319068     0.125E-01
 secdiag> predicted and actual gradient components,=    0.2741269205E-01    0.2740476224E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3770768771E-01   0.1246152748E-01   0.1126556713       0.7256940321     after     36 steps, step: 0.0004201846
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37832E-01   -0.37778E-01   -0.37886E-01  0.273797449211E-04 -0.274175770016E-04  -168.163319068     0.172E-01
 secdiag> predicted and actual gradient components,=    0.2739866096E-01    0.2739073169E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3777796249E-01   0.1724439898E-01   0.1860205752       0.2984666837     after     37 steps, step: 0.0015251263
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37821E-01   -0.37767E-01   -0.37876E-01  0.273634549899E-04 -0.274012764407E-04  -168.163319068     0.367E-01
 secdiag> predicted and actual gradient components,=    0.2738236572E-01    0.2737443932E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3776739843E-01   0.3671619107E-01   0.2797136322E-01   0.1581012444     after     38 steps, step: 0.0017879708
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37881E-01   -0.37827E-01   -0.37936E-01  0.273679511054E-04 -0.274058325829E-04  -168.163319068     0.865E-02
 secdiag> predicted and actual gradient components,=    0.2738689184E-01    0.2737896453E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3782727628E-01   0.8653912661E-02   0.1582927680       0.1303656814     after     39 steps, step: 0.0005050531
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37890E-01   -0.37836E-01   -0.37945E-01  0.273670956403E-04 -0.274049860423E-04  -168.163319068     0.604E-02
 secdiag> predicted and actual gradient components,=    0.2738604084E-01    0.2737811405E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3783629311E-01   0.6041120520E-02   0.2383118697E-01   0.1820862319     after     40 steps, step: 0.0002131925
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37904E-01   -0.37850E-01   -0.37959E-01  0.273635287158E-04 -0.274014330728E-04  -168.163319068     0.633E-02
 secdiag> predicted and actual gradient components,=    0.2738248089E-01    0.2737455639E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3785022861E-01   0.6326826816E-02   0.3681746931E-01   0.6063988224E-01 after     41 steps, step: 0.0006098906
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37916E-01   -0.37862E-01   -0.37970E-01  0.273613630100E-04 -0.273992787925E-04  -168.163319068     0.104E-01
 secdiag> predicted and actual gradient components,=    0.2738032090E-01    0.2737239929E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3786172540E-01   0.1038356000E-01   0.3036520537E-01   0.6717149498E-01 after     42 steps, step: 0.0006001667
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37927E-01   -0.37872E-01   -0.37981E-01  0.273593547035E-04 -0.273972812579E-04  -168.163319068     0.504E-02
 secdiag> predicted and actual gradient components,=    0.2737831798E-01    0.2737039970E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3787242349E-01   0.5044881299E-02   0.2824769190E-01   0.5860431980E-01 after     43 steps, step: 0.0005300333
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37932E-01   -0.37878E-01   -0.37986E-01  0.273596536715E-04 -0.273975856828E-04  -168.163319068     0.426E-02
 secdiag> predicted and actual gradient components,=    0.2737861968E-01    0.2737070274E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3787792659E-01   0.4256652598E-02   0.1452851526E-01   0.4277210318E-01 after     44 steps, step: 0.0002033018
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37939E-01   -0.37885E-01   -0.37993E-01  0.273605187999E-04 -0.273984579167E-04  -168.163319068     0.554E-02
 secdiag> predicted and actual gradient components,=    0.2737948836E-01    0.2737157337E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3788501334E-01   0.5536786989E-02   0.1870595689E-01   0.3323175445E-01 after     45 steps, step: 0.0004852922
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37943E-01   -0.37889E-01   -0.37997E-01  0.273608835926E-04 -0.273988262904E-04  -168.163319068     0.753E-02
 secdiag> predicted and actual gradient components,=    0.2737985494E-01    0.2737194257E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3788861974E-01   0.7531069556E-02   0.9518423142E-02   0.2822259952E-01 after     46 steps, step: 0.0003950103
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37946E-01   -0.37892E-01   -0.38000E-01  0.273608249302E-04 -0.273987711523E-04  -168.163319068     0.379E-02
 secdiag> predicted and actual gradient components,=    0.2737979804E-01    0.2737188525E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3789217377E-01   0.3786100568E-02   0.9379325167E-02   0.1889685554E-01 after     47 steps, step: 0.0000771357
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37949E-01   -0.37895E-01   -0.38003E-01  0.273608321777E-04 -0.273987809862E-04  -168.163319068     0.278E-02
 secdiag> predicted and actual gradient components,=    0.2737980658E-01    0.2737189402E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3789478532E-01   0.2776555491E-02   0.6891575963E-02   0.1627025475E-01 after     48 steps, step: 0.0001464471
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37951E-01   -0.37897E-01   -0.38005E-01  0.273610025374E-04 -0.273989533923E-04  -168.163319068     0.305E-02
 secdiag> predicted and actual gradient components,=    0.2737997796E-01    0.2737206646E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3789690652E-01   0.3050777399E-02   0.5597290454E-02   0.1248848068E-01 after     49 steps, step: 0.0001947141
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37953E-01   -0.37899E-01   -0.38007E-01  0.273615573292E-04 -0.273995101168E-04  -168.163319068     0.772E-02
 secdiag> predicted and actual gradient components,=    0.2738053372E-01    0.2737262611E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3789869248E-01   0.7723459378E-02   0.4712452324E-02   0.1030947901E-01 after     50 steps, step: 0.0004713370
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37956E-01   -0.37902E-01   -0.38010E-01  0.273618766755E-04 -0.273998323621E-04  -168.163319068     0.229E-02
 secdiag> predicted and actual gradient components,=    0.2738085452E-01    0.2737294792E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790167985E-01   0.2285931717E-02   0.7881914502E-02   0.1259399539E-01 after     51 steps, step: 0.0001293277
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37956E-01   -0.37902E-01   -0.38010E-01  0.273620444489E-04 -0.274000009313E-04  -168.163319068     0.194E-02
 secdiag> predicted and actual gradient components,=    0.2738102269E-01    0.2737311664E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790246798E-01   0.1942735886E-02   0.2079343747E-02   0.9961094357E-02 after     52 steps, step: 0.0000477422
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37958E-01   -0.37904E-01   -0.38012E-01  0.273627007630E-04 -0.274006587802E-04  -168.163319068     0.213E-02
 secdiag> predicted and actual gradient components,=    0.2738167977E-01    0.2737377566E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790407183E-01   0.2133170588E-02   0.4231341671E-02   0.6310597434E-02 after     53 steps, step: 0.0001773152
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37959E-01   -0.37905E-01   -0.38012E-01  0.273637897408E-04 -0.274017482411E-04  -168.163319068     0.562E-02
 secdiag> predicted and actual gradient components,=    0.2738276899E-01    0.2737486841E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790454709E-01   0.5618319274E-02   0.1253848053E-02   0.5485136669E-02 after     54 steps, step: 0.0003470969
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37960E-01   -0.37906E-01   -0.38014E-01  0.273639608679E-04 -0.274019209314E-04  -168.163319068     0.162E-02
 secdiag> predicted and actual gradient components,=    0.2738294090E-01    0.2737504022E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790604111E-01   0.1622533892E-02   0.3941368207E-02   0.5195166841E-02 after     55 steps, step: 0.0000548873
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37960E-01   -0.37906E-01   -0.38014E-01  0.273640662272E-04 -0.274020265465E-04  -168.163319068     0.884E-03
 secdiag> predicted and actual gradient components,=    0.2738304639E-01    0.2737514575E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790632933E-01   0.8836014402E-03   0.7603440229E-03   0.4701682262E-02 after     56 steps, step: 0.0000437382
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37960E-01   -0.37907E-01   -0.38014E-01  0.273642770310E-04 -0.274022374072E-04  -168.163319068     0.936E-03
 secdiag> predicted and actual gradient components,=    0.2738325722E-01    0.2737535686E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790654154E-01   0.9358147925E-03   0.5598236356E-03   0.1320163402E-02 after     57 steps, step: 0.0000706005
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37961E-01   -0.37907E-01   -0.38015E-01  0.273645356401E-04 -0.274024964142E-04  -168.163319068     0.128E-02
 secdiag> predicted and actual gradient components,=    0.2738351603E-01    0.2737561601E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790681887E-01   0.1276551067E-02   0.7316104556E-03   0.1291429995E-02 after     58 steps, step: 0.0000859818
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37961E-01   -0.37907E-01   -0.38015E-01  0.273648267637E-04 -0.274027877083E-04  -168.163319068     0.107E-02
 secdiag> predicted and actual gradient components,=    0.2738380724E-01    0.2737590770E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790698928E-01   0.1065965665E-02   0.4495456312E-03   0.1181152798E-02 after     59 steps, step: 0.0000903430
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.37961E-01   -0.37907E-01   -0.38015E-01  0.273648164182E-04 -0.274027774481E-04  -168.163319068     0.488E-03
 secdiag> predicted and actual gradient components,=    0.2738379693E-01    0.2737589741E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3790708218E-01   0.4882925903E-03   0.2450758590E-03   0.6946203884E-03 after     60 steps, step: 0.0000190206
 xmylbfgs> Smallest eigenvalue converged in   60 steps. Eigenvalue=     -0.0379071 RMS force=      0.0004883 % changes=    0.24508E-03    0.69462E-03
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0014954840
 beig> Overlap with previous vector=      0.8915261
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.273759E-01   -0.379071E-01  0.100000E+00  0.909091E-01    0.967165E+02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.14975783341557758        0.6401322986E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.14989488195692502        0.8993626248E-01 after      1 steps, step:  0.32992E-01
 mylbfgs> Energy and RMS force=    -168.15191810668832773        0.6659290193E-01 after      2 steps, step:  0.19952E-01
 mylbfgs> Energy and RMS force=    -168.15328323706543756        0.3335852856E-01 after      3 steps, step:  0.17181E-01
 mylbfgs> Energy and RMS force=    -168.15369424895268935        0.2001806108E-01 after      4 steps, step:  0.62240E-02
 mylbfgs> Energy and RMS force=    -168.15380228887300973        0.1024400402E-01 after      5 steps, step:  0.19338E-02
 mylbfgs> Energy and RMS force=    -168.15388696313050332        0.9037915568E-02 after      6 steps, step:  0.11976E-02
 mylbfgs> Energy and RMS force=    -168.15404322518637059        0.9183483494E-02 after      7 steps, step:  0.44887E-02
 energy increase:    -168.154043225186     to     -168.153925423554     decreasing step to  0.44378253E-03
 mylbfgs> Energy and RMS force=    -168.15405827228553903        0.7436409133E-02 after      8 steps, step:  0.44378E-03
 mylbfgs> Energy and RMS force=    -168.15409358994600098        0.4947312594E-02 after      9 steps, step:  0.16532E-02
 mylbfgs> Energy and RMS force=    -168.15411316196360758        0.4727693849E-02 after     10 steps, step:  0.10539E-02
 mylbfgs> Energy and RMS force=    -168.15412619880416401        0.8123108084E-02 after     11 steps, step:  0.17522E-02
 mylbfgs> Energy and RMS force=    -168.15413888776217277        0.2792511129E-02 after     12 steps, step:  0.44008E-03
 mylbfgs> Energy and RMS force=    -168.15414161289351114        0.1755382771E-02 after     13 steps, step:  0.21936E-03
 mylbfgs> Energy and RMS force=    -168.15414441557845748        0.1241031268E-02 after     14 steps, step:  0.35318E-03
 mylbfgs> Energy and RMS force=    -168.15414542465188674        0.1680361813E-02 after     15 steps, step:  0.40981E-03
 mylbfgs> Energy and RMS force=    -168.15414615995513259        0.6726968150E-03 after     16 steps, step:  0.17447E-03
 mylbfgs> Energy and RMS force=    -168.15414642496827469        0.4767388202E-03 after     17 steps, step:  0.95465E-04
 mylbfgs> Energy and RMS force=    -168.15414662719422267        0.4368996198E-03 after     18 steps, step:  0.10125E-03
 mylbfgs> Energy and RMS force=    -168.15414666216540240        0.8128849416E-03 after     19 steps, step:  0.11356E-03
 mylbfgs> Energy and RMS force=    -168.15414677287751033        0.2003548533E-03 after     20 steps, step:  0.28203E-04
 bfgsts> RMS grad=    0.1975193367E-01 subspace grad=    0.2003548533E-03 unscaled EF step length=    0.5239372619    

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.9946         5.9947         5.9945      0.213898794698E-03 -0.207904237215E-03  -168.154146773      2.28    
 secdiag> predicted and actual gradient components,=    0.2109015160        0.2108821045    
 xmylbfgs> Eigenvalue and RMS=     5.994654037         2.276240615     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.6037         5.6038         5.6036      0.212643352540E-03 -0.207039654953E-03  -168.154146773      3.68    
 secdiag> predicted and actual gradient components,=    0.2098415037        0.2098306422    
 xmylbfgs> Eigenvalue, RMS, % change=    5.603759595        3.682549943        6.975574801     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.7922         4.7922         4.7921      0.212430180653E-03 -0.207637998074E-03  -168.154146773      1.30    
 secdiag> predicted and actual gradient components,=    0.2100340894        0.2100223292    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.792243981        1.301151120        16.93393777        25.09075206     after      2 steps, step: 0.0328795322
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.5013         4.5014         4.5013      0.211820658507E-03 -0.207319325511E-03  -168.154146773      1.04    
 secdiag> predicted and actual gradient components,=    0.2095699920        0.2095594258    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.501387043        1.038350617        6.461495886        24.48961934     after      3 steps, step: 0.0301329713
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.0622         4.0622         4.0621      0.209660916681E-03 -0.205598756679E-03  -168.154146773      1.31    
 secdiag> predicted and actual gradient components,=    0.2076298367        0.2076225616    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.062199265        1.311571549        10.81157641        17.97166186     after      4 steps, step: 0.0720780870
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.6359         3.6359         3.6359      0.205526860668E-03 -0.201890938882E-03  -168.154146773      1.64    
 secdiag> predicted and actual gradient components,=    0.2037088998        0.2037049881    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.635948500        1.643559125        11.72323439        23.80227724     after      5 steps, step: 0.0993084857
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4174         3.4174         3.4174      0.197541788367E-03 -0.194124382745E-03  -168.154146773      1.84    
 secdiag> predicted and actual gradient components,=    0.1958330856        0.1958326964    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.417422650        1.837943508        6.394463693        18.86733605     after      6 steps, step: 0.1380515066
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1780         3.1781         3.1780      0.198550551914E-03 -0.195372515606E-03  -168.154146773     0.639    
 secdiag> predicted and actual gradient components,=    0.1969615338        0.1969606943    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.178054384       0.6388126689        7.531912188        14.40800127     after      7 steps, step: 0.0249707410
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.0967         3.0967         3.0967      0.198802602057E-03 -0.195705875484E-03  -168.154146773     0.551    
 secdiag> predicted and actual gradient components,=    0.1972542388        0.1972530700    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.096744964       0.5513360323        2.625641486        10.35531469     after      8 steps, step: 0.0189494994
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.0037         3.0037         3.0036      0.197270716654E-03 -0.194267060067E-03  -168.154146773     0.600    
 secdiag> predicted and actual gradient components,=    0.1957688884        0.1957677592    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.003673941       0.5996263189        3.098572752        5.805571650     after      9 steps, step: 0.0371469870
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.9473         2.9473         2.9473      0.193577122161E-03 -0.190629826733E-03  -168.154146773      1.17    
 secdiag> predicted and actual gradient components,=    0.1921034744        0.1921029552    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.947310953        1.167541466        1.912352959        5.070181359     after     10 steps, step: 0.0693381010
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8601         2.8601         2.8601      0.192272592074E-03 -0.189412514089E-03  -168.154146773     0.491    
 secdiag> predicted and actual gradient components,=    0.1908425531        0.1908422573    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.860092881       0.4913863592        3.049483919        5.020153774     after     11 steps, step: 0.0204577671
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8042         2.8042         2.8041      0.190536078833E-03 -0.187731915986E-03  -168.154146773     0.465    
 secdiag> predicted and actual gradient components,=    0.1891339974        0.1891340321    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.804176983       0.4645823370        1.994021690        5.104312980     after     12 steps, step: 0.0267503568
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.7292         2.7292         2.7292      0.187087448637E-03 -0.184358284173E-03  -168.154146773     0.558    
 secdiag> predicted and actual gradient components,=    0.1857228664        0.1857234294    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.729177566       0.5578059687        2.748059268        4.796877855     after     13 steps, step: 0.0514467144
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6399         2.6399         2.6399      0.180147732124E-03 -0.177507843802E-03  -168.154146773      1.27    
 secdiag> predicted and actual gradient components,=    0.1788277880        0.1788289460    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.639901015        1.271071154        3.381814366        6.222807897     after     14 steps, step: 0.1051895528
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5181         2.5181         2.5180      0.174695163935E-03 -0.172177112347E-03  -168.154146773     0.573    
 secdiag> predicted and actual gradient components,=    0.1734361381        0.1734377615    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.518064777       0.5730536133        4.838487015        8.383930030     after     15 steps, step: 0.0756455396
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4498         2.4498         2.4498      0.173288772856E-03 -0.170838950226E-03  -168.154146773     0.445    
 secdiag> predicted and actual gradient components,=    0.1720638615        0.1720654908    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.449836487       0.4446828317        2.785014063        7.758253622     after     16 steps, step: 0.0322771612
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3705         2.3705         2.3705      0.170788102537E-03 -0.168417620984E-03  -168.154146773     0.531    
 secdiag> predicted and actual gradient components,=    0.1696028618        0.1696044066    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.370496496       0.5307576765        3.346977746        6.225205610     after     17 steps, step: 0.0609085977
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4117         2.4117         2.4116      0.167156229594E-03 -0.164744575613E-03  -168.154146773      1.66    
 secdiag> predicted and actual gradient components,=    0.1659504026        0.1659518152    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.411670275        1.657497723        1.707272286        1.582563437     after     18 steps, step: 0.0806322814
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2986         2.2986         2.2985      0.167524216153E-03 -0.165225654939E-03  -168.154146773     0.370    
 secdiag> predicted and actual gradient components,=    0.1663749355        0.1663764205    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.298577353       0.3702517471        4.920126864        3.128854616     after     19 steps, step: 0.0185646467
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2849         2.2850         2.2849      0.167511888520E-03 -0.165226952191E-03  -168.154146773     0.221    
 secdiag> predicted and actual gradient components,=    0.1663694204        0.1663708899    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.284952391       0.2205894014       0.5962908409        5.545755971     after     20 steps, step: 0.0051571926
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2674         2.2675         2.2674      0.166972456725E-03 -0.164705007819E-03  -168.154146773     0.224    
 secdiag> predicted and actual gradient components,=    0.1658387323        0.1658401762    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.267465152       0.2240509313       0.7712241730        1.372113753     after     21 steps, step: 0.0170977050
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2516         2.2516         2.2515      0.166505576800E-03 -0.164254023105E-03  -168.154146773     0.234    
 secdiag> predicted and actual gradient components,=    0.1653798000        0.1653812452    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.251570002       0.2336049305       0.7059584851        1.482627181     after     22 steps, step: 0.0153981800
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2419         2.2419         2.2419      0.165361970204E-03 -0.163120072699E-03  -168.154146773     0.550    
 secdiag> predicted and actual gradient components,=    0.1642410215        0.1642424797    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.241913906       0.5497493224       0.4307077272        1.139706830     after     23 steps, step: 0.0364042688
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2240         2.2240         2.2240      0.165173842987E-03 -0.162949856701E-03  -168.154146773     0.186    
 secdiag> predicted and actual gradient components,=    0.1640618498        0.1640632739    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.224002584       0.1856037532       0.8053642381        1.239540731     after     24 steps, step: 0.0083181580
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2184         2.2184         2.2184      0.165177327830E-03 -0.162958951137E-03  -168.154146773     0.160    
 secdiag> predicted and actual gradient components,=    0.1640681395        0.1640695548    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.218393034       0.1602340044       0.2528654857        1.060266212     after     25 steps, step: 0.0045007880
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2071         2.2071         2.2071      0.164604193571E-03 -0.162397082732E-03  -168.154146773     0.134    
 secdiag> predicted and actual gradient components,=    0.1635006382        0.1635020235    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.207126969       0.1341432495       0.5104402679       0.7645964808     after     26 steps, step: 0.0177922193
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2077         2.2077         2.2077      0.163730004346E-03 -0.161522275931E-03  -168.154146773     0.466    
 secdiag> predicted and actual gradient components,=    0.1626261401        0.1626275551    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.207744396       0.4659999118       0.2796639164E-01   0.4823311245     after     27 steps, step: 0.0221526493
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1970         2.1970         2.1970      0.163534971961E-03 -0.161337952733E-03  -168.154146773     0.120    
 secdiag> predicted and actual gradient components,=    0.1624364623        0.1624378323    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.197035230       0.1203002416       0.4874371399       0.4593344297     after     28 steps, step: 0.0055966046
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1946         2.1946         2.1946      0.163327171663E-03 -0.161132541706E-03  -168.154146773     0.831E-01
 secdiag> predicted and actual gradient components,=    0.1622298567        0.1622312147    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.194645908       0.8306938768E-01   0.1088705107       0.5968383260     after     29 steps, step: 0.0041861584
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1913         2.1913         2.1913      0.162742997048E-03 -0.160551722615E-03  -168.154146773     0.939E-01
 secdiag> predicted and actual gradient components,=    0.1616473598        0.1616487066    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.191290277       0.9391024785E-01   0.1531349160       0.2621721455     after     30 steps, step: 0.0110583336
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1879         2.1879         2.1879      0.161968274483E-03 -0.159780401702E-03  -168.154146773     0.181    
 secdiag> predicted and actual gradient components,=    0.1608743381        0.1608756824    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.187888508       0.1809175684       0.1554818532       0.3088548663     after     31 steps, step: 0.0137854804
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1840         2.1841         2.1840      0.161190543309E-03 -0.159006500553E-03  -168.154146773     0.104    
 secdiag> predicted and actual gradient components,=    0.1600985219        0.1600998778    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.184058435       0.1044694285       0.1753649136       0.3311194274     after     32 steps, step: 0.0132606573
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1813         2.1814         2.1813      0.160697840101E-03 -0.158516499766E-03  -168.154146773     0.850E-01
 secdiag> predicted and actual gradient components,=    0.1596071699        0.1596085515    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.181355922       0.8499808437E-01   0.1238914638       0.2994736395     after     33 steps, step: 0.0085973697
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1790         2.1790         2.1790      0.159890499134E-03 -0.157711492477E-03  -168.154146773     0.137    
 secdiag> predicted and actual gradient components,=    0.1588009958        0.1588023849    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.179022012       0.1368136688       0.1071081268       0.2311322884     after     34 steps, step: 0.0141274817
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1775         2.1775         2.1775      0.159615259889E-03 -0.157437782548E-03  -168.154146773     0.947E-01
 secdiag> predicted and actual gradient components,=    0.1585265212        0.1585279300    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.177492692       0.9469645366E-01   0.7023308974E-01   0.1774164419     after     35 steps, step: 0.0053481064
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1767         2.1767         2.1766      0.159674164053E-03 -0.157497508098E-03  -168.154146773     0.623E-01
 secdiag> predicted and actual gradient components,=    0.1585858361        0.1585872431    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.176671275       0.6234645687E-01   0.3773728978E-01   0.1079968836     after     36 steps, step: 0.0018194769
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1756         2.1756         2.1755      0.159659128258E-03 -0.157483572735E-03  -168.154146773     0.493E-01
 secdiag> predicted and actual gradient components,=    0.1585713505        0.1585727535    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.175570749       0.4930740429E-01   0.5058563372E-01   0.8834201314E-01 after     37 steps, step: 0.0039406170
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1747         2.1747         2.1747      0.159388925539E-03 -0.157214233866E-03  -168.154146773     0.788E-01
 secdiag> predicted and actual gradient components,=    0.1583015797        0.1583029934    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.174706710       0.7880127885E-01   0.3973124523E-01   0.9033697725E-01 after     38 steps, step: 0.0051262561
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1735         2.1735         2.1735      0.158950576576E-03 -0.156777108259E-03  -168.154146773     0.711E-01
 secdiag> predicted and actual gradient components,=    0.1578638424        0.1578652729    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.173483230       0.7114180086E-01   0.5629122362E-01   0.9604483405E-01 after     39 steps, step: 0.0077078171
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1735         2.1735         2.1735      0.158016558942E-03 -0.155843080023E-03  -168.154146773     0.188    
 secdiag> predicted and actual gradient components,=    0.1569298195        0.1569312912    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.173493619       0.1883359062       0.4779890843E-03   0.5581296547E-01 after     40 steps, step: 0.0160301963
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1717         2.1717         2.1716      0.158030978497E-03 -0.155859317573E-03  -168.154146773     0.455E-01
 secdiag> predicted and actual gradient components,=    0.1569451480        0.1569466280    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.171675572       0.4548257284E-01   0.8371631837E-01   0.8323792913E-01 after     41 steps, step: 0.0020233846
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1713         2.1713         2.1713      0.158045127591E-03 -0.155873823132E-03  -168.154146773     0.370E-01
 secdiag> predicted and actual gradient components,=    0.1569594754        0.1569609577    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.171319259       0.3701722847E-01   0.1640998232E-01   0.1001400385     after     42 steps, step: 0.0011313600
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1703         2.1704         2.1703      0.157766240932E-03 -0.155595898974E-03  -168.154146773     0.572E-01
 secdiag> predicted and actual gradient components,=    0.1566810700        0.1566825786    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.170356793       0.5715590983E-01   0.4434598431E-01   0.6076324380E-01 after     43 steps, step: 0.0063019678
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1697         2.1697         2.1697      0.157264856483E-03 -0.155095122835E-03  -168.154146773     0.121    
 secdiag> predicted and actual gradient components,=    0.1561799897        0.1561815153    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.169748486       0.1205174684       0.2803584953E-01   0.7239426662E-01 after     44 steps, step: 0.0105042599
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1688         2.1688         2.1688      0.157046106949E-03 -0.154877291749E-03  -168.154146773     0.605E-01
 secdiag> predicted and actual gradient components,=    0.1559616993        0.1559632372    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.168829936       0.6051531116E-01   0.4235231434E-01   0.7040003771E-01 after     45 steps, step: 0.0043145634
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1679         2.1679         2.1679      0.156596873808E-03 -0.154428948036E-03  -168.154146773     0.427E-01
 secdiag> predicted and actual gradient components,=    0.1555129109        0.1555144638    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.167940458       0.4265209041E-01   0.4102869599E-01   0.8339838694E-01 after     46 steps, step: 0.0089188022
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1675         2.1675         2.1674      0.156280574089E-03 -0.154113111051E-03  -168.154146773     0.404E-01
 secdiag> predicted and actual gradient components,=    0.1551968426        0.1551984002    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.167477644       0.4038078880E-01   0.2135267724E-01   0.6239013396E-01 after     47 steps, step: 0.0066536685
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1683         2.1683         2.1683      0.155893277423E-03 -0.153724973160E-03  -168.154146773     0.171    
 secdiag> predicted and actual gradient components,=    0.1548091253        0.1548106706    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.168318887       0.1710242031       0.3879701803E-01   0.1745262499E-01 after     48 steps, step: 0.0105642446
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1669         2.1669         2.1669      0.156019711028E-03 -0.153852809063E-03  -168.154146773     0.265E-01
 secdiag> predicted and actual gradient components,=    0.1549362600        0.1549378112    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166916427       0.2651370133E-01   0.6472144143E-01   0.2589931341E-01 after     49 steps, step: 0.0035507498
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1668         2.1668         2.1668      0.156076052036E-03 -0.153909252106E-03  -168.154146773     0.177E-01
 secdiag> predicted and actual gradient components,=    0.1549926521        0.1549942001    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166814568       0.1769603596E-01   0.4700885778E-02   0.6942536969E-01 after     50 steps, step: 0.0008344105
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1666         2.1666         2.1666      0.156190147408E-03 -0.154023516075E-03  -168.154146773     0.193E-01
 secdiag> predicted and actual gradient components,=    0.1551068317        0.1551083712    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166645957       0.1928794560E-01   0.7782094638E-02   0.1248334624E-01 after     51 steps, step: 0.0019029810
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1666         2.1666         2.1666      0.156298640576E-03 -0.154132018508E-03  -168.154146773     0.496E-01
 secdiag> predicted and actual gradient components,=    0.1552153295        0.1552168595    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166636645       0.4957333025E-01   0.4297909346E-03   0.8211919020E-02 after     52 steps, step: 0.0016938365
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1665         2.1665         2.1665      0.156283203609E-03 -0.154116693807E-03  -168.154146773     0.169E-01
 secdiag> predicted and actual gradient components,=    0.1551999487        0.1552014798    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166524432       0.1693471434E-01   0.5179414290E-02   0.5609227485E-02 after     53 steps, step: 0.0004601909
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1665         2.1665         2.1664      0.156288449716E-03 -0.154121986782E-03  -168.154146773     0.990E-02
 secdiag> predicted and actual gradient components,=    0.1552052182        0.1552067484    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166477630       0.9901347692E-02   0.2160292495E-02   0.7339818676E-02 after     54 steps, step: 0.0006004726
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1664         2.1664         2.1664      0.156317769353E-03 -0.154151349847E-03  -168.154146773     0.124E-01
 secdiag> predicted and actual gradient components,=    0.1552345596        0.1552360866    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166434128       0.1235610702E-01   0.2007989553E-02   0.4168325426E-02 after     55 steps, step: 0.0009703334
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1664         2.1664         2.1664      0.156363255144E-03 -0.154196880203E-03  -168.154146773     0.114E-01
 secdiag> predicted and actual gradient components,=    0.1552800677        0.1552815895    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166389602       0.1138583376E-01   0.2055303184E-02   0.4063334007E-02 after     56 steps, step: 0.0010164722
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1664         2.1664         2.1664      0.156458370725E-03 -0.154291949769E-03  -168.154146773     0.442E-01
 secdiag> predicted and actual gradient components,=    0.1553751602        0.1553766696    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166435520       0.4418795379E-01   0.2119493403E-02   0.6423378110E-04 after     57 steps, step: 0.0017605765
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1664         2.1663      0.156433520772E-03 -0.154267181131E-03  -168.154146773     0.734E-02
 secdiag> predicted and actual gradient components,=    0.1553503510        0.1553518651    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166354173       0.7343499026E-02   0.3755021402E-02   0.1635448412E-02 after     58 steps, step: 0.0005992809
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1663      0.156438262252E-03 -0.154271928579E-03  -168.154146773     0.596E-02
 secdiag> predicted and actual gradient components,=    0.1553550954        0.1553566095    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166348255       0.5955067198E-02   0.2731768979E-03   0.4028208558E-02 after     59 steps, step: 0.0001077202
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1663      0.156496833995E-03 -0.154330524850E-03  -168.154146773     0.686E-02
 secdiag> predicted and actual gradient components,=    0.1554136794        0.1554151908    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166323767       0.6864973886E-02   0.1130365547E-02   0.1403545533E-02 after     60 steps, step: 0.0008268933
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1663      0.156575097861E-03 -0.154408799659E-03  -168.154146773     0.157E-01
 secdiag> predicted and actual gradient components,=    0.1554919488        0.1554934550    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166312782       0.1572050187E-01   0.5071044693E-03   0.1637475748E-02 after     61 steps, step: 0.0010233501
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1663      0.156610996555E-03 -0.154444714042E-03  -168.154146773     0.728E-02
 secdiag> predicted and actual gradient components,=    0.1555278553        0.1555293596    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166297103       0.7280559224E-02   0.7237589581E-03   0.1230867098E-02 after     62 steps, step: 0.0004694082
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1663      0.156658459986E-03 -0.154492188017E-03  -168.154146773     0.463E-02
 secdiag> predicted and actual gradient components,=    0.1555753240        0.1555768255    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166286546       0.4625971011E-02   0.4873425169E-03   0.1211105002E-02 after     63 steps, step: 0.0006310971
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1663      0.156689019633E-03 -0.154522752950E-03  -168.154146773     0.477E-02
 secdiag> predicted and actual gradient components,=    0.1556058863        0.1556073861    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166281205       0.4769370734E-02   0.2465448486E-03   0.7338885671E-03 after     64 steps, step: 0.0004022003
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1663      0.156755753522E-03 -0.154589480672E-03  -168.154146773     0.200E-01
 secdiag> predicted and actual gradient components,=    0.1556726171        0.1556741119    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166287378       0.2000253440E-01   0.2849546904E-03   0.3841054428E-04 after     65 steps, step: 0.0009224627
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1662      0.156744714303E-03 -0.154578457710E-03  -168.154146773     0.399E-02
 secdiag> predicted and actual gradient components,=    0.1556615860        0.1556630824    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166271067       0.3986341090E-02   0.7529356956E-03   0.4679788597E-03 after     66 steps, step: 0.0002049250
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1662      0.156741675454E-03 -0.154575420936E-03  -168.154146773     0.283E-02
 secdiag> predicted and actual gradient components,=    0.1556585482        0.1556600451    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166269044       0.2833406475E-02   0.9339402981E-04   0.8463304286E-03 after     67 steps, step: 0.0000892350
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1663         2.1663         2.1662      0.156744995280E-03 -0.154578744457E-03  -168.154146773     0.324E-02
 secdiag> predicted and actual gradient components,=    0.1556618699        0.1556633672    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166265347       0.3240182496E-02   0.1706565299E-03   0.2640507191E-03 after     68 steps, step: 0.0002480229
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156752618636E-03 -0.154586371053E-03  -168.154146773     0.484E-02
 secdiag> predicted and actual gradient components,=    0.1556694948        0.1556709929    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166262051       0.4835205139E-02   0.1521593050E-03   0.3228160946E-03 after     69 steps, step: 0.0002872896
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156762840362E-03 -0.154596595536E-03  -168.154146773     0.288E-02
 secdiag> predicted and actual gradient components,=    0.1556797179        0.1556812168    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166259428       0.2879422692E-02   0.1210815942E-03   0.2732410834E-03 after     70 steps, step: 0.0003387002
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156765833736E-03 -0.154599589962E-03  -168.154146773     0.171E-02
 secdiag> predicted and actual gradient components,=    0.1556827118        0.1556842106    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166258310       0.1705727177E-02   0.5160372995E-04   0.1726853867E-03 after     71 steps, step: 0.0000715616
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156771931643E-03 -0.154605688806E-03  -168.154146773     0.158E-02
 secdiag> predicted and actual gradient components,=    0.1556888102        0.1556903087    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166257313       0.1576988497E-02   0.4606165199E-04   0.9766540571E-04 after     72 steps, step: 0.0001213126
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156780782731E-03 -0.154614540492E-03  -168.154146773     0.266E-02
 secdiag> predicted and actual gradient components,=    0.1556976616        0.1556991602    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166256692       0.2656833344E-02   0.2866587001E-04   0.7472753520E-04 after     73 steps, step: 0.0001700116
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156785771821E-03 -0.154619530235E-03  -168.154146773     0.143E-02
 secdiag> predicted and actual gradient components,=    0.1557026510        0.1557041493    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166256059       0.1427906118E-02   0.2922078008E-04   0.5788665847E-04 after     74 steps, step: 0.0001004046
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156789131694E-03 -0.154622890477E-03  -168.154146773     0.934E-03
 secdiag> predicted and actual gradient components,=    0.1557060111        0.1557075094    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166255745       0.9339555476E-03   0.1448956686E-04   0.4371035118E-04 after     75 steps, step: 0.0000754122
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156791992879E-03 -0.154625751890E-03  -168.154146773     0.853E-03
 secdiag> predicted and actual gradient components,=    0.1557088724        0.1557103706    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166255568       0.8533537061E-03   0.8149965240E-05   0.2263953328E-04 after     76 steps, step: 0.0000561996
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156796982878E-03 -0.154630741918E-03  -168.154146773     0.873E-03
 secdiag> predicted and actual gradient components,=    0.1557138624        0.1557153605    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166255359       0.8728100615E-03   0.9649081023E-05   0.1779904705E-04 after     77 steps, step: 0.0000837978
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156800838852E-03 -0.154634598090E-03  -168.154146773     0.950E-03
 secdiag> predicted and actual gradient components,=    0.1557177185        0.1557192164    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166255216       0.9495520978E-03   0.6586114620E-05   0.1623519628E-04 after     78 steps, step: 0.0000610964
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156802670773E-03 -0.154636430182E-03  -168.154146773     0.670E-03
 secdiag> predicted and actual gradient components,=    0.1557195505        0.1557210483    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166255108       0.6695090870E-03   0.4998445800E-05   0.1158456075E-04 after     79 steps, step: 0.0000312578
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156804256363E-03 -0.154638015886E-03  -168.154146773     0.617E-03
 secdiag> predicted and actual gradient components,=    0.1557211361        0.1557226338    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166255007       0.6170927355E-03   0.4658254763E-05   0.9656700796E-05 after     80 steps, step: 0.0000338556
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156809318497E-03 -0.154643078133E-03  -168.154146773     0.813E-03
 secdiag> predicted and actual gradient components,=    0.1557261983        0.1557276957    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166254864       0.8133169084E-03   0.6588749858E-05   0.1124700493E-04 after     81 steps, step: 0.0000723578
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156815947747E-03 -0.154649707412E-03  -168.154146773     0.115E-02
 secdiag> predicted and actual gradient components,=    0.1557328276        0.1557343245    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166254801       0.1150935745E-02   0.2928093507E-05   0.9516843557E-05 after     82 steps, step: 0.0000886300
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1662         2.1663         2.1662      0.156815998082E-03 -0.154649757889E-03  -168.154146773     0.453E-03
 secdiag> predicted and actual gradient components,=    0.1557328780        0.1557343749    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.166254718       0.4527358682E-03   0.3831232367E-05   0.6759325986E-05 after     83 steps, step: 0.0000151320
 xmylbfgs> Smallest eigenvalue converged in   83 steps. Eigenvalue=      2.1662547 RMS force=      0.0004527 % changes=    0.38312E-05    0.67593E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0014124835
 beig> Overlap with previous vector=      0.7389567
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.155734E+00    0.216625E+01  0.300000E+00  0.909091E-01    0.967165E+02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.99211912179526962        0.3804151591     after      0 steps
 mylbfgs> Energy and RMS force=    -168.01584512833375129        0.3652989649     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.03573703537094275        0.3539446340     after      2 steps, step:  0.80405E-01
 mylbfgs> Energy and RMS force=    -168.07498832780601106        0.9100442558E-01 after      3 steps, step:  0.42438E-01
 mylbfgs> Energy and RMS force=    -168.07886759246233055        0.6395278013E-01 after      4 steps, step:  0.12420E-01
 mylbfgs> Energy and RMS force=    -168.08225555174965393        0.5337515154E-01 after      5 steps, step:  0.15765E-01
 mylbfgs> Energy and RMS force=    -168.08436014572765771        0.7264074952E-01 after      6 steps, step:  0.26104E-01
 mylbfgs> Energy and RMS force=    -168.08554019619342057        0.4142228300E-01 after      7 steps, step:  0.69453E-02
 mylbfgs> Energy and RMS force=    -168.08601631320780712        0.1874741963E-01 after      8 steps, step:  0.44707E-02
 mylbfgs> Energy and RMS force=    -168.08630878561851318        0.1373276052E-01 after      9 steps, step:  0.38007E-02
 mylbfgs> Energy and RMS force=    -168.08659573477066829        0.1765328260E-01 after     10 steps, step:  0.73002E-02
 mylbfgs> Energy and RMS force=    -168.08667060667426085        0.2562353391E-01 after     11 steps, step:  0.71530E-02
 mylbfgs> Energy and RMS force=    -168.08681680427289962        0.9162583920E-02 after     12 steps, step:  0.14971E-02
 mylbfgs> Energy and RMS force=    -168.08687344108398065        0.5888698548E-02 after     13 steps, step:  0.13940E-02
 mylbfgs> Energy and RMS force=    -168.08691133050911048        0.6686437114E-02 after     14 steps, step:  0.26010E-02
 mylbfgs> Energy and RMS force=    -168.08692465918784364        0.8820164229E-02 after     15 steps, step:  0.18591E-02
 mylbfgs> Energy and RMS force=    -168.08694329207298779        0.3421323223E-02 after     16 steps, step:  0.63814E-03
 mylbfgs> Energy and RMS force=    -168.08694798614021693        0.1963497201E-02 after     17 steps, step:  0.41732E-03
 mylbfgs> Energy and RMS force=    -168.08695244694300186        0.1763658701E-02 after     18 steps, step:  0.42316E-03
 mylbfgs> Energy and RMS force=    -168.08695448840018116        0.2985177401E-02 after     19 steps, step:  0.76086E-03
 mylbfgs> Energy and RMS force=    -168.08695656931715234        0.9161635625E-03 after     20 steps, step:  0.22557E-03
 bfgsts> RMS grad=    0.3316289180E-01 subspace grad=    0.9161635625E-03 unscaled EF step length=    0.7152330768E-01

 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.2273         9.2274         9.2273      0.358577436828E-03 -0.349350106660E-03  -168.086956569      5.61    
 secdiag> predicted and actual gradient components,=    0.3539637717        0.3539490489    
 xmylbfgs> Eigenvalue and RMS=     9.227379035         5.607918628     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.7663         6.7664         6.7663      0.355566426322E-03 -0.348800083344E-03  -168.086956569      3.46    
 secdiag> predicted and actual gradient components,=    0.3521832548        0.3521713922    
 xmylbfgs> Eigenvalue, RMS, % change=    6.766407171        3.461343203        36.37043711     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.8797         5.8798         5.8796      0.354846687884E-03 -0.348966977242E-03  -168.086956569      1.82    
 secdiag> predicted and actual gradient components,=    0.3519068326        0.3518953621    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.879771583        1.819866517        15.07942230        56.93431121     after      2 steps, step: 0.0341392134
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.1667         5.1668         5.1666      0.352464288483E-03 -0.347297590565E-03  -168.086956569      1.33    
 secdiag> predicted and actual gradient components,=    0.3498809395        0.3498710782    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.166753773        1.331944256        13.80011206        30.96051154     after      3 steps, step: 0.0614620852
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.7303         4.7304         4.7303      0.349682627188E-03 -0.344952309604E-03  -168.086956569      1.27    
 secdiag> predicted and actual gradient components,=    0.3473174684        0.3473089592    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.730369079        1.268487975        9.225172201        24.29836837     after      4 steps, step: 0.0546065799
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.5012         4.5012         4.5011      0.341032523693E-03 -0.336531340309E-03  -168.086956569      2.66    
 secdiag> predicted and actual gradient components,=    0.3387819320        0.3387762251    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.501225306        2.661789918        5.090697697        14.78549553     after      5 steps, step: 0.1275175224
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.1081         4.1081         4.1080      0.339495607335E-03 -0.335387541298E-03  -168.086956569     0.752    
 secdiag> predicted and actual gradient components,=    0.3374415743        0.3374360177    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.108107548       0.7520354457        9.569315160        15.14715776     after      6 steps, step: 0.0337943846
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.0445         4.0446         4.0445      0.340601052642E-03 -0.336556532034E-03  -168.086956569     0.476    
 secdiag> predicted and actual gradient components,=    0.3385787923        0.3385729063    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.044563400       0.4755129135        1.571100300        11.29075900     after      7 steps, step: 0.0150440024
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.9755         3.9755         3.9754      0.340331938617E-03 -0.336356464715E-03  -168.086956569     0.378    
 secdiag> predicted and actual gradient components,=    0.3383442017        0.3383382073    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.975516633       0.3779608927        1.736799859        3.335187027     after      8 steps, step: 0.0248964338
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.9447         3.9448         3.9447      0.337170443942E-03 -0.333225732589E-03  -168.086956569     0.854    
 secdiag> predicted and actual gradient components,=    0.3351980883        0.3351927903    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.944752352       0.8544536074       0.7798786435        2.530223434     after      9 steps, step: 0.0422075525
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.9068         3.9068         3.9067      0.336720247759E-03 -0.332813479304E-03  -168.086956569     0.325    
 secdiag> predicted and actual gradient components,=    0.3347668635        0.3347616381    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.906809201       0.3248931565       0.9712056303        1.758658499     after     10 steps, step: 0.0081841839
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8923         3.8924         3.8923      0.335979935329E-03 -0.332087591119E-03  -168.086956569     0.248    
 secdiag> predicted and actual gradient components,=    0.3340337632        0.3340286971    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.892384405       0.2482875485       0.3705902169        1.345395040     after     11 steps, step: 0.0094548323
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8774         3.8774         3.8773      0.334912958948E-03 -0.331035606820E-03  -168.086956569     0.277    
 secdiag> predicted and actual gradient components,=    0.3329742829        0.3329694411    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.877391623       0.2771140422       0.3866718504       0.7586950354     after     12 steps, step: 0.0146540117
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8542         3.8542         3.8541      0.333826063610E-03 -0.329971887368E-03  -168.086956569     0.320    
 secdiag> predicted and actual gradient components,=    0.3318989755        0.3318943883    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.854215279       0.3204255696       0.6013245831       0.9903215865     after     13 steps, step: 0.0226597796
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8497         3.8497         3.8496      0.332424325762E-03 -0.328574662916E-03  -168.086956569     0.638    
 secdiag> predicted and actual gradient components,=    0.3304994943        0.3304952332    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.849700879       0.6379972201       0.1172662465       0.7192959804     after     14 steps, step: 0.0397735938
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8247         3.8247         3.8246      0.333071473307E-03 -0.329246784986E-03  -168.086956569     0.207    
 secdiag> predicted and actual gradient components,=    0.3311591291        0.3311547715    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.824726731       0.2068665281       0.6529655755       0.7709975302     after     15 steps, step: 0.0089877770
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8178         3.8178         3.8178      0.333485756158E-03 -0.329667967463E-03  -168.086956569     0.158    
 secdiag> predicted and actual gradient components,=    0.3315768618        0.3315724560    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.817827336       0.1580209841       0.1807151945       0.8348607780     after     16 steps, step: 0.0057310827
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8072         3.8072         3.8072      0.333797608846E-03 -0.329990401042E-03  -168.086956569     0.193    
 secdiag> predicted and actual gradient components,=    0.3318940049        0.3318896239    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.807246290       0.1930086601       0.2779186178       0.4591360535     after     17 steps, step: 0.0150569634
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7984         3.7984         3.7984      0.333447093595E-03 -0.329648698454E-03  -168.086956569     0.458    
 secdiag> predicted and actual gradient components,=    0.3315478960        0.3315437791    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.798432719       0.4582276562       0.2320317777       0.5105952550     after     18 steps, step: 0.0271209799
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7840         3.7841         3.7840      0.332999096827E-03 -0.329215066643E-03  -168.086956569     0.246    
 secdiag> predicted and actual gradient components,=    0.3311070817        0.3311031184    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.784066931       0.2459712275       0.3796388510       0.6125515115     after     19 steps, step: 0.0118580914
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7633         3.7634         3.7633      0.331238131309E-03 -0.327474792130E-03  -168.086956569     0.236    
 secdiag> predicted and actual gradient components,=    0.3293564617        0.3293530104    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.763373825       0.2358772300       0.5498551732       0.9315814880     after     20 steps, step: 0.0307064766
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7421         3.7421         3.7421      0.328304018865E-03 -0.324561927897E-03  -168.086956569     0.349    
 secdiag> predicted and actual gradient components,=    0.3264329734        0.3264302593    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.742122886       0.3494024494       0.5678845899        1.120862306     after     21 steps, step: 0.0404141678
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7020         3.7020         3.7020      0.319926006853E-03 -0.316224025113E-03  -168.086956569     0.560    
 secdiag> predicted and actual gradient components,=    0.3180750160        0.3180738996    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.702008639       0.5603708043        1.083580585        1.657618662     after     22 steps, step: 0.0922352706
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.6572         3.6572         3.6572      0.304059423144E-03 -0.300402227083E-03  -168.086956569     0.611    
 secdiag> predicted and actual gradient components,=    0.3022308251        0.3022318220    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.657217809       0.6108232417        1.224724164        2.321575622     after     23 steps, step: 0.1349497845
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.6145         3.6145         3.6145      0.296663258808E-03 -0.293048732857E-03  -168.086956569     0.369    
 secdiag> predicted and actual gradient components,=    0.2948559958        0.2948576422    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.614546667       0.3687578564        1.180539238        2.419721751     after     24 steps, step: 0.0552932868
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5629         3.5629         3.5629      0.288066344439E-03 -0.284503474404E-03  -168.086956569     0.451    
 secdiag> predicted and actual gradient components,=    0.2862849094        0.2862871374    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.562889647       0.4507009659        1.449863038        2.647518478     after     25 steps, step: 0.0640151691
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4937         3.4937         3.4937      0.271238417298E-03 -0.267744690888E-03  -168.086956569     0.633    
 secdiag> predicted and actual gradient components,=    0.2694915541        0.2694945311    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.493744794       0.6330696671        1.979104303        3.457661643     after     26 steps, step: 0.1173302152
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.3844         3.3844         3.3843      0.241487886967E-03 -0.238103533320E-03  -168.086956569     0.839    
 secdiag> predicted and actual gradient components,=    0.2397957101        0.2397992043    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.384371061       0.8386610921        3.231729950        5.274793560     after     27 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.2591         3.2591         3.2591      0.211433873062E-03 -0.208174749105E-03  -168.086956569     0.705    
 secdiag> predicted and actual gradient components,=    0.2098043111        0.2098077160    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.259141882       0.7054178515        3.842397255        7.198303108     after     28 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1164         3.1165         3.1164      0.183330667369E-03 -0.180214233922E-03  -168.086956569     0.577    
 secdiag> predicted and actual gradient components,=    0.1817724506        0.1817754989    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.116452442       0.5773013334        4.578585530        8.596910230     after     29 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.0100         3.0101         3.0100      0.157920886323E-03 -0.154910851620E-03  -168.086956569     0.813    
 secdiag> predicted and actual gradient components,=    0.1564158690        0.1564184772    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.010055330       0.8132391498        3.534722779        8.275148615     after     30 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8817         2.8817         2.8817      0.135771499487E-03 -0.132889814751E-03  -168.086956569     0.353    
 secdiag> predicted and actual gradient components,=    0.1343306571        0.1343328641    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.881707140       0.3529657298        4.453894325        8.146049922     after     31 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8202         2.8202         2.8201      0.121703692230E-03 -0.118883520855E-03  -168.086956569     0.433    
 secdiag> predicted and actual gradient components,=    0.1202936065        0.1202956383    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.820195402       0.4330568878        2.181116168        6.732155103     after     32 steps, step: 0.1443453402
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.7753         2.7753         2.7753      0.105116392376E-03 -0.102341076200E-03  -168.086956569     0.658    
 secdiag> predicted and actual gradient components,=    0.1037287343        0.1037306059    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.775342869       0.6584947698        1.616107793        3.832473150     after     33 steps, step: 0.1982942836
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.7342         2.7342         2.7342      0.100708954022E-03 -0.979747538281E-04  -168.086956569     0.356    
 secdiag> predicted and actual gradient components,=    0.9934185393E-01    0.9934376676E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.734228043       0.3557373801        1.503708762        3.144118110     after     34 steps, step: 0.0567766480
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6918         2.6919         2.6918      0.991306389153E-04 -0.964388181046E-04  -168.086956569     0.315    
 secdiag> predicted and actual gradient components,=    0.9778472851E-01    0.9778678832E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.691850188       0.3146315311        1.574302122        3.101683803     after     35 steps, step: 0.0345277213
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6665         2.6665         2.6664      0.985962896607E-04 -0.959298308487E-04  -168.086956569     0.354    
 secdiag> predicted and actual gradient components,=    0.9726306025E-01    0.9726529718E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.666489702       0.3538925991       0.9510813556        2.540356372     after     36 steps, step: 0.0277045462
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6554         2.6554         2.6554      0.963040462238E-04 -0.936486360672E-04  -168.086956569     0.554    
 secdiag> predicted and actual gradient components,=    0.9497634115E-01    0.9497871201E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.655442825       0.5540250918       0.4160088386        1.371046777     after     37 steps, step: 0.0420801719
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6373         2.6374         2.6373      0.961596185221E-04 -0.935222803946E-04  -168.086956569     0.238    
 secdiag> predicted and actual gradient components,=    0.9484094946E-01    0.9484333665E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.637370889       0.2384464444       0.6852254087        1.104084846     after     38 steps, step: 0.0049028674
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6226         2.6226         2.6225      0.953882692727E-04 -0.927657020497E-04  -168.086956569     0.203    
 secdiag> predicted and actual gradient components,=    0.9407698566E-01    0.9407942201E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.622600301       0.2033598483       0.5632039360        1.252288561     after     39 steps, step: 0.0121715991
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6061         2.6061         2.6061      0.936015904642E-04 -0.909954746930E-04  -168.086956569     0.249    
 secdiag> predicted and actual gradient components,=    0.9229853258E-01    0.9230108581E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.606149926       0.2494470439       0.6312136960        1.197972652     after     40 steps, step: 0.0277687968
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5925         2.5925         2.5924      0.914258805551E-04 -0.888334282365E-04  -168.086956569     0.339    
 secdiag> predicted and actual gradient components,=    0.9012965440E-01    0.9013239631E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.592488080       0.3392568333       0.5269781504        1.161518205     after     41 steps, step: 0.0382101391
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5814         2.5814         2.5814      0.896808606399E-04 -0.870994613251E-04  -168.086956569     0.230    
 secdiag> predicted and actual gradient components,=    0.8839016098E-01    0.8839307956E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.581436372       0.2301006840       0.4281224476       0.9573567099     after     42 steps, step: 0.0332142981
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5760         2.5760         2.5760      0.899509896328E-04 -0.873749893344E-04  -168.086956569     0.131    
 secdiag> predicted and actual gradient components,=    0.8866298948E-01    0.8866590378E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.576037381       0.1306174499       0.2095850947       0.6386048231     after     43 steps, step: 0.0045426062
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5704         2.5704         2.5704      0.901947084060E-04 -0.876243169898E-04  -168.086956569     0.132    
 secdiag> predicted and actual gradient components,=    0.8890951270E-01    0.8891245279E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.570428722       0.1318738714       0.2181993784       0.4282417864     after     44 steps, step: 0.0078827479
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5644         2.5645         2.5644      0.897424986022E-04 -0.871780660532E-04  -168.086956569     0.151    
 secdiag> predicted and actual gradient components,=    0.8846028233E-01    0.8846328843E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.564470624       0.1514673525       0.2323324451       0.4510387714     after     45 steps, step: 0.0156358950
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5654         2.5655         2.5654      0.886439101180E-04 -0.860784657846E-04  -168.086956569     0.386    
 secdiag> predicted and actual gradient components,=    0.8736118795E-01    0.8736434435E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.565484167       0.3864665651       0.3950685655E-01   0.1927338013     after     46 steps, step: 0.0335832048
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5576         2.5577         2.5576      0.886379332314E-04 -0.860802955174E-04  -168.086956569     0.860E-01
 secdiag> predicted and actual gradient components,=    0.8735911437E-01    0.8736223290E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.557677365       0.8598431070E-01   0.3052301084       0.2656026650     after     47 steps, step: 0.0063949397
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5566         2.5567         2.5566      0.885348236181E-04 -0.859782095688E-04  -168.086956569     0.787E-01
 secdiag> predicted and actual gradient components,=    0.8725651659E-01    0.8725963196E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.556653803       0.7874488188E-01   0.4003522600E-01   0.3453875340     after     48 steps, step: 0.0020597115
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5526         2.5526         2.5525      0.878777103992E-04 -0.853251247861E-04  -168.086956569     0.100    
 secdiag> predicted and actual gradient components,=    0.8660141759E-01    0.8660455691E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.552626172       0.9999968182E-01   0.1577838235       0.1978822186     after     49 steps, step: 0.0148104833
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5495         2.5496         2.5495      0.868592030088E-04 -0.843096534879E-04  -168.086956569     0.247    
 secdiag> predicted and actual gradient components,=    0.8558442825E-01    0.8558763772E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.549591702       0.2466721987       0.1190178606       0.2769894750     after     50 steps, step: 0.0272945444
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5451         2.5451         2.5450      0.862906539112E-04 -0.837456016427E-04  -168.086956569     0.107    
 secdiag> predicted and actual gradient components,=    0.8501812778E-01    0.8502137965E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.545095417       0.1070238421       0.1766647080       0.2958928312     after     51 steps, step: 0.0159561891
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5424         2.5424         2.5423      0.859331402410E-04 -0.833907728577E-04  -168.086956569     0.767E-01
 secdiag> predicted and actual gradient components,=    0.8466195655E-01    0.8466525550E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.542411386       0.7671502186E-01   0.1055702710       0.2824214844     after     52 steps, step: 0.0131694862
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5401         2.5402         2.5401      0.855218416405E-04 -0.829817005013E-04  -168.086956569     0.101    
 secdiag> predicted and actual gradient components,=    0.8425177107E-01    0.8425511880E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.540185877       0.1008727422       0.8761206827E-01   0.1932748316     after     53 steps, step: 0.0158227413
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5388         2.5389         2.5388      0.849031674761E-04 -0.823643484580E-04  -168.086956569     0.210    
 secdiag> predicted and actual gradient components,=    0.8363375797E-01    0.8363719831E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.538864961       0.2097822249       0.5202780929E-01   0.1396854602     after     54 steps, step: 0.0226157636
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5363         2.5363         2.5363      0.848819520911E-04 -0.823456539081E-04  -168.086956569     0.866E-01
 secdiag> predicted and actual gradient components,=    0.8361380300E-01    0.8361723029E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.536344027       0.8660779829E-01   0.9939243552E-01   0.1514719565     after     55 steps, step: 0.0019030206
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5344         2.5344         2.5343      0.848086346537E-04 -0.822742552771E-04  -168.086956569     0.749E-01
 secdiag> predicted and actual gradient components,=    0.8354144497E-01    0.8354487060E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.534425103       0.7485874793E-01   0.7571438529E-01   0.1751820752     after     56 steps, step: 0.0043710199
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5323         2.5324         2.5323      0.846291125356E-04 -0.820967974846E-04  -168.086956569     0.105    
 secdiag> predicted and actual gradient components,=    0.8336295501E-01    0.8336639692E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.532361039       0.1049991851       0.8150749812E-01   0.1572835963     after     57 steps, step: 0.0082216254
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5289         2.5289         2.5288      0.842486772967E-04 -0.817198185246E-04  -168.086956569     0.146    
 secdiag> predicted and actual gradient components,=    0.8298424791E-01    0.8298773325E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.528904806       0.1455803018       0.1366691444       0.2182880381     after     58 steps, step: 0.0172058661
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5287         2.5287         2.5286      0.836980289307E-04 -0.811693724074E-04  -168.086956569     0.241    
 secdiag> predicted and actual gradient components,=    0.8243370067E-01    0.8243723431E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.528702932       0.2405184761       0.7983319464E-02   0.1446633746     after     59 steps, step: 0.0236199039
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5257         2.5257         2.5256      0.838571512531E-04 -0.813314689196E-04  -168.086956569     0.484E-01
 secdiag> predicted and actual gradient components,=    0.8259431009E-01    0.8259783230E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.525728748       0.4840031226E-01   0.1177554478       0.1257481681     after     60 steps, step: 0.0070808507
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5254         2.5254         2.5253      0.838704015109E-04 -0.813450142232E-04  -168.086956569     0.366E-01
 secdiag> predicted and actual gradient components,=    0.8260770787E-01    0.8261122493E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.525433655       0.3664903919E-01   0.1168486785E-01   0.1294540753     after     61 steps, step: 0.0011553178
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5249         2.5250         2.5249      0.838252760786E-04 -0.813003266558E-04  -168.086956569     0.317E-01
 secdiag> predicted and actual gradient components,=    0.8256280137E-01    0.8256630433E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.524995805       0.3173065710E-01   0.1734060838E-01   0.2902750246E-01 after     62 steps, step: 0.0021115244
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5248         2.5248         2.5247      0.836841334433E-04 -0.811593466779E-04  -168.086956569     0.847E-01
 secdiag> predicted and actual gradient components,=    0.8242174006E-01    0.8242522666E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.524833132       0.8472019730E-01   0.6442927621E-02   0.2378465324E-01 after     63 steps, step: 0.0051967547
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5244         2.5245         2.5244      0.836604871495E-04 -0.811360771138E-04  -168.086956569     0.263E-01
 secdiag> predicted and actual gradient components,=    0.8239828213E-01    0.8240175900E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.524456422       0.2632457598E-01   0.1492243062E-01   0.2136631969E-01 after     64 steps, step: 0.0011047639
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5243         2.5243         2.5242      0.836296556201E-04 -0.811053594134E-04  -168.086956569     0.187E-01
 secdiag> predicted and actual gradient components,=    0.8236750752E-01    0.8237097977E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.524342568       0.1874925485E-01   0.4510234730E-02   0.1943333839E-01 after     65 steps, step: 0.0013858105
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5242         2.5242         2.5241      0.835858139396E-04 -0.810616301976E-04  -168.086956569     0.207E-01
 secdiag> predicted and actual gradient components,=    0.8232372207E-01    0.8232718880E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.524230152       0.2070314752E-01   0.4453492560E-02   0.8963928152E-02 after     66 steps, step: 0.0022478964
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5241         2.5242         2.5241      0.835587397603E-04 -0.810345959792E-04  -168.086956569     0.582E-01
 secdiag> predicted and actual gradient components,=    0.8229666787E-01    0.8230012588E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.524190117       0.5818153267E-01   0.1586021181E-02   0.6039584374E-02 after     67 steps, step: 0.0032810126
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5240         2.5240         2.5239      0.835509250123E-04 -0.810269306726E-04  -168.086956569     0.155E-01
 secdiag> predicted and actual gradient components,=    0.8228892784E-01    0.8229238733E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.524040720       0.1547045706E-01   0.5918969348E-02   0.7505084405E-02 after     68 steps, step: 0.0007528660
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5240         2.5240         2.5239      0.835620217856E-04 -0.810380575160E-04  -168.086956569     0.102E-01
 secdiag> predicted and actual gradient components,=    0.8230003965E-01    0.8230350029E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.524010606       0.1023469692E-01   0.1193091692E-02   0.7112131659E-02 after     69 steps, step: 0.0003399493
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5239         2.5240         2.5239      0.835753652098E-04 -0.810514321188E-04  -168.086956569     0.123E-01
 secdiag> predicted and actual gradient components,=    0.8231339866E-01    0.8231685905E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523979395       0.1228343070E-01   0.1236608057E-02   0.2429714503E-02 after     70 steps, step: 0.0005669902
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5239         2.5239         2.5238      0.835937508725E-04 -0.810698692817E-04  -168.086956569     0.144E-01
 secdiag> predicted and actual gradient components,=    0.8233181008E-01    0.8233526855E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523927892       0.1435795843E-01   0.2040573179E-02   0.3277206470E-02 after     71 steps, step: 0.0009819130
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5239         2.5239         2.5238      0.836367166812E-04 -0.811128218459E-04  -168.086956569     0.401E-01
 secdiag> predicted and actual gradient components,=    0.8237476926E-01    0.8237822339E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523941049       0.4011633402E-01   0.5212877945E-03   0.1519274747E-02 after     72 steps, step: 0.0019799269
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5238         2.5239         2.5238      0.836310293835E-04 -0.811072103488E-04  -168.086956569     0.949E-02
 secdiag> predicted and actual gradient components,=    0.8236911987E-01    0.8237257484E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523865372       0.9489283126E-02   0.2998448986E-02   0.2477145561E-02 after     73 steps, step: 0.0003756255
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5238         2.5239         2.5238      0.836328482023E-04 -0.811090396269E-04  -168.086956569     0.685E-02
 secdiag> predicted and actual gradient components,=    0.8237094391E-01    0.8237439950E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523854844       0.6852791128E-02   0.4171316343E-03   0.3415593128E-02 after     74 steps, step: 0.0001493843
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5238         2.5238         2.5237      0.836528951709E-04 -0.811291068317E-04  -168.086956569     0.666E-02
 secdiag> predicted and actual gradient components,=    0.8239100100E-01    0.8239445870E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523834625       0.6660536233E-02   0.8011335501E-03   0.1218268526E-02 after     75 steps, step: 0.0006259022
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5238         2.5238         2.5237      0.836911995634E-04 -0.811674247245E-04  -168.086956569     0.119E-01
 secdiag> predicted and actual gradient components,=    0.8242931214E-01    0.8243277325E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523821019       0.1189225311E-01   0.5390977500E-03   0.1340235619E-02 after     76 steps, step: 0.0008330424
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5238         2.5238         2.5237      0.837141407999E-04 -0.811903770739E-04  -168.086956569     0.478E-02
 secdiag> predicted and actual gradient components,=    0.8245225894E-01    0.8245572234E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523809900       0.4781933922E-02   0.4405782301E-03   0.9796783553E-03 after     77 steps, step: 0.0004430977
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5238         2.5238         2.5237      0.837270197565E-04 -0.812032598390E-04  -168.086956569     0.348E-02
 secdiag> predicted and actual gradient components,=    0.8246513980E-01    0.8246860395E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523806050       0.3480155955E-02   0.1525386692E-03   0.5931175714E-03 after     78 steps, step: 0.0001837965
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5238         2.5238         2.5237      0.837480513951E-04 -0.812242953714E-04  -168.086956569     0.379E-02
 secdiag> predicted and actual gradient components,=    0.8248617338E-01    0.8248963841E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523802264       0.3794169960E-02   0.1500055500E-03   0.3025444480E-03 after     79 steps, step: 0.0002713927
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5238         2.5238         2.5237      0.837878914695E-04 -0.812641383732E-04  -168.086956569     0.768E-02
 secdiag> predicted and actual gradient components,=    0.8252601492E-01    0.8252948026E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523799335       0.7684384300E-02   0.1160882549E-03   0.2660939791E-03 after     80 steps, step: 0.0004264018
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.838015647275E-04 -0.812778150987E-04  -168.086956569     0.300E-02
 secdiag> predicted and actual gradient components,=    0.8253968991E-01    0.8254315566E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523795849       0.2999878281E-02   0.1380948064E-03   0.2541832216E-03 after     81 steps, step: 0.0001406371
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.838147492459E-04 -0.812910010950E-04  -168.086956569     0.224E-02
 secdiag> predicted and actual gradient components,=    0.8255287517E-01    0.8255634102E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523794343       0.2239965525E-02   0.5969531911E-04   0.1977902079E-03 after     82 steps, step: 0.0001102607
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.838356799022E-04 -0.813119331156E-04  -168.086956569     0.258E-02
 secdiag> predicted and actual gradient components,=    0.8257380651E-01    0.8257727258E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523792988       0.2578953043E-02   0.5367733035E-04   0.1133726815E-03 after     83 steps, step: 0.0001430029
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.838915074723E-04 -0.813677632721E-04  -168.086956569     0.347E-02
 secdiag> predicted and actual gradient components,=    0.8262963537E-01    0.8263310179E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523790347       0.3469512415E-02   0.1046394328E-03   0.1583168194E-03 after     84 steps, step: 0.0003184815
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.839734813667E-04 -0.814497383033E-04  -168.086956569     0.483E-02
 secdiag> predicted and actual gradient components,=    0.8271160983E-01    0.8271507662E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523789246       0.4828008477E-02   0.4361905864E-04   0.1482585371E-03 after     85 steps, step: 0.0004412561
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.839732027487E-04 -0.814494612200E-04  -168.086956569     0.177E-02
 secdiag> predicted and actual gradient components,=    0.8271133198E-01    0.8271479828E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523787628       0.1772869610E-02   0.6412822053E-04   0.1077473071E-03 after     86 steps, step: 0.0000637885
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.839798517518E-04 -0.814561109621E-04  -168.086956569     0.163E-02
 secdiag> predicted and actual gradient components,=    0.8271798136E-01    0.8272144731E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523786987       0.1633387176E-02   0.2540109686E-04   0.8952933368E-04 after     87 steps, step: 0.0000535668
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.840157291293E-04 -0.814919893344E-04  -168.086956569     0.178E-02
 secdiag> predicted and actual gradient components,=    0.8275385923E-01    0.8275732446E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523785975       0.1777229615E-02   0.4008112645E-04   0.6548223349E-04 after     88 steps, step: 0.0001593999
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.840909938518E-04 -0.815672536589E-04  -168.086956569     0.580E-02
 secdiag> predicted and actual gradient components,=    0.8282912376E-01    0.8283258788E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523786273       0.5797762877E-02   0.1178352252E-04   0.2829759920E-04 after     89 steps, step: 0.0003213047
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.840869139154E-04 -0.815631753710E-04  -168.086956569     0.147E-02
 secdiag> predicted and actual gradient components,=    0.8282504464E-01    0.8282850876E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523784784       0.1465235846E-02   0.5898710343E-04   0.4720357395E-04 after     90 steps, step: 0.0000488269
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.840974161065E-04 -0.815736777326E-04  -168.086956569     0.108E-02
 secdiag> predicted and actual gradient components,=    0.8283554692E-01    0.8283901100E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523784496       0.1082859960E-02   0.1139830960E-04   0.7038541976E-04 after     91 steps, step: 0.0000482556
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.841364600319E-04 -0.816127221981E-04  -168.086956569     0.122E-02
 secdiag> predicted and actual gradient components,=    0.8287459112E-01    0.8287805487E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523783986       0.1222303388E-02   0.2022888032E-04   0.3162719222E-04 after     92 steps, step: 0.0001601445
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.841878095059E-04 -0.816640722405E-04  -168.086956569     0.218E-02
 secdiag> predicted and actual gradient components,=    0.8292594087E-01    0.8292940475E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523783414       0.2180513212E-02   0.2266507076E-04   0.4289395567E-04 after     93 steps, step: 0.0001955943
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.842540285930E-04 -0.817302920950E-04  -168.086956569     0.130E-02
 secdiag> predicted and actual gradient components,=    0.8299216034E-01    0.8299562403E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523782667       0.1300346488E-02   0.2957495247E-04   0.5224002994E-04 after     94 steps, step: 0.0002476601
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.843031834563E-04 -0.817794475836E-04  -168.086956569     0.127E-02
 secdiag> predicted and actual gradient components,=    0.8304131552E-01    0.8304477923E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523781975       0.1269231367E-02   0.2740996721E-04   0.5698492778E-04 after     95 steps, step: 0.0001823138
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.844242662481E-04 -0.819005306312E-04  -168.086956569     0.439E-02
 secdiag> predicted and actual gradient components,=    0.8316239844E-01    0.8316586233E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523781588       0.4386588988E-02   0.1534725168E-04   0.4275722309E-04 after     96 steps, step: 0.0004514278
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.844229098504E-04 -0.818991753988E-04  -168.086956569     0.147E-02
 secdiag> predicted and actual gradient components,=    0.8316104262E-01    0.8316450641E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523780502       0.1469240106E-02   0.4305061809E-04   0.5839787638E-04 after     97 steps, step: 0.0000581252
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.844174024621E-04 -0.818936684936E-04  -168.086956569     0.124E-02
 secdiag> predicted and actual gradient components,=    0.8315553548E-01    0.8315899919E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523780129       0.1242073467E-02   0.1477099040E-04   0.5782161485E-04 after     98 steps, step: 0.0000531129
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.844443973449E-04 -0.819206640870E-04  -168.086956569     0.152E-02
 secdiag> predicted and actual gradient components,=    0.8318253072E-01    0.8318599447E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523779433       0.1515570812E-02   0.2756621981E-04   0.4233721428E-04 after     99 steps, step: 0.0001597738
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.845134626388E-04 -0.819897292672E-04  -168.086956569     0.479E-02
 secdiag> predicted and actual gradient components,=    0.8325159595E-01    0.8325506020E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523779518       0.4788617204E-02   0.3356130158E-05   0.2421008873E-04 after    100 steps, step: 0.0003075435
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.845166473198E-04 -0.819929147724E-04  -168.086956569     0.132E-02
 secdiag> predicted and actual gradient components,=    0.8325478105E-01    0.8325824510E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523778560       0.1315052155E-02   0.3795903767E-04   0.3460290623E-04 after    101 steps, step: 0.0000351880
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.845368120110E-04 -0.820130796910E-04  -168.086956569     0.767E-03
 secdiag> predicted and actual gradient components,=    0.8327494585E-01    0.8327840996E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523778322       0.7672382085E-03   0.9414303212E-05   0.4737334445E-04 after    102 steps, step: 0.0000743948
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.845785494334E-04 -0.820548174261E-04  -168.086956569     0.857E-03
 secdiag> predicted and actual gradient components,=    0.8331668343E-01    0.8332014772E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523778057       0.8569886739E-03   0.1051316433E-04   0.1992746853E-04 after    103 steps, step: 0.0001561995
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.846123351153E-04 -0.820886034205E-04  -168.086956569     0.883E-03
 secdiag> predicted and actual gradient components,=    0.8335046927E-01    0.8335393363E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523777782       0.8828818198E-03   0.1091122811E-04   0.2142439358E-04 after    104 steps, step: 0.0001301431
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.846923027780E-04 -0.821685709411E-04  -168.086956569     0.324E-02
 secdiag> predicted and actual gradient components,=    0.8343043686E-01    0.8343390108E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523777924       0.3244546679E-02   0.5635336355E-05   0.5275891138E-05 after    105 steps, step: 0.0003146975
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.846678817368E-04 -0.821441504399E-04  -168.086956569     0.560E-03
 secdiag> predicted and actual gradient components,=    0.8340601609E-01    0.8340948045E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523777411       0.5604025925E-03   0.2033246589E-04   0.1469712839E-04 after    106 steps, step: 0.0000949975
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5237         2.5238         2.5237      0.846614008196E-04 -0.821376694375E-04  -168.086956569     0.450E-03
 secdiag> predicted and actual gradient components,=    0.8339953513E-01    0.8340299947E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.523777370       0.4500924422E-03   0.1627212989E-05   0.2195967921E-04 after    107 steps, step: 0.0000260347
 xmylbfgs> Smallest eigenvalue converged in  107 steps. Eigenvalue=      2.5237774 RMS force=      0.0004501 % changes=    0.16272E-05    0.21960E-04
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0008453726
 beig> Overlap with previous vector=      0.2369312
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.834030E-01    0.252378E+01  0.300000E+00  0.909091E-01    0.967165E+02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.82355710244860347        0.5242580066     after      0 steps
 mylbfgs> Energy and RMS force=    -167.92111261633820618        0.3562603076     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.92670382258941686        0.4238969063     after      2 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.98103409934145702        0.1779896146     after      3 steps, step:  0.63655E-01
 mylbfgs> Energy and RMS force=    -167.99060627884375663        0.1597643880     after      4 steps, step:  0.40811E-01
 mylbfgs> Energy and RMS force=    -168.00369561569686994        0.8689208530E-01 after      5 steps, step:  0.18764E-01
 mylbfgs> Energy and RMS force=    -168.01698301331907714        0.7973511321E-01 after      6 steps, step:  0.32747E-01
 mylbfgs> Energy and RMS force=    -168.03831708227619401        0.1538905242     after      7 steps, step:  0.70291E-01
 mylbfgs> Energy and RMS force=    -168.07257178516553608        0.2766439296     after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.09760340815384438        0.4572682142     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.10883857358396654        0.5874379333     after     10 steps, step:  0.75045E-01
 mylbfgs> Energy and RMS force=    -168.12846828777534824        0.5566147928     after     11 steps, step:  0.14417E-01
 mylbfgs> Energy and RMS force=    -168.21336737125218974        0.6206315599     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.27920893266056623        0.7235789077     after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.37659372720500528        0.7201435506     after     14 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.50836308045876422        0.6130492242     after     15 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.61561382597128045        0.5032234897     after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.69408821094316409        0.5947193278     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.72051847428019755        0.5700679873     after     18 steps, step:  0.10000    
 energy increase:    -168.720518474280     to     -168.671958977895     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.75064049076843276        0.4883603528     after     19 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.82710440611694480        0.2110261069     after     20 steps, step:  0.53722E-01
 bfgsts> RMS grad=    0.3722555015     subspace grad=    0.2110261069     unscaled EF step length=    0.3301088072E-01

 BFGSTS> Beginning of optimization cycle    7.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     49.420         49.420         49.420     -0.324968002892E-02  0.329910029131E-02  -168.827104406      9.72    
 secdiag> predicted and actual gradient components,=    -3.274390160        -3.274387791    
 xmylbfgs> Eigenvalue and RMS=     49.42048902         9.719553596     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     40.849         40.849         40.848     -0.324995040219E-02  0.329079894266E-02  -168.827104406      7.08    
 secdiag> predicted and actual gradient components,=    -3.270374672        -3.270377609    
 xmylbfgs> Eigenvalue, RMS, % change=    40.84871188        7.079531228        20.98420424     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     29.946         29.947         29.946     -0.314988976703E-02  0.317983619951E-02  -168.827104406      4.68    
 secdiag> predicted and actual gradient components,=    -3.164862983        -3.164871505    
 xmylbfgs> Eigenvalue, RMS, % changes=    29.94651832        4.680896430        36.40554619        65.02916460     after      2 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     24.164         24.164         24.164     -0.294557989406E-02  0.296974414229E-02  -168.827104406      5.03    
 secdiag> predicted and actual gradient components,=    -2.957662018        -2.957671627    
 xmylbfgs> Eigenvalue, RMS, % changes=    24.16429613        5.026615107        23.92878386        69.04573452     after      3 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     21.047         21.047         21.047     -0.271499568416E-02  0.273604227607E-02  -168.827104406      4.46    
 secdiag> predicted and actual gradient components,=    -2.725518980        -2.725527319    
 xmylbfgs> Eigenvalue, RMS, % changes=    21.04662353        4.456474828        14.81317226        42.28656809     after      4 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     18.959         18.959         18.959     -0.261053919681E-02  0.262949819540E-02  -168.827104406      2.59    
 secdiag> predicted and actual gradient components,=    -2.620018696        -2.620026502    
 xmylbfgs> Eigenvalue, RMS, % changes=    18.95902637        2.588474426        11.01109898        27.45536429     after      5 steps, step: 0.1053738520
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     17.185         17.185         17.185     -0.253381860830E-02  0.255100366931E-02  -168.827104406      2.18    
 secdiag> predicted and actual gradient components,=    -2.542411139        -2.542418714    
 xmylbfgs> Eigenvalue, RMS, % changes=    17.18508735        2.182805253        10.32254874        22.47027378     after      6 steps, step: 0.1283351492
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     15.771         15.771         15.771     -0.242135612723E-02  0.243712759320E-02  -168.827104406      3.02    
 secdiag> predicted and actual gradient components,=    -2.429241860        -2.429247996    
 xmylbfgs> Eigenvalue, RMS, % changes=    15.77148668        3.021494810        8.963014745        20.21077505     after      7 steps, step: 0.1696912013
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     14.724         14.724         14.724     -0.227910310144E-02  0.229382690495E-02  -168.827104406      2.64    
 secdiag> predicted and actual gradient components,=    -2.286465003        -2.286469767    
 xmylbfgs> Eigenvalue, RMS, % changes=    14.72381884        2.636895718        7.115462689        16.71623740     after      8 steps, step: 0.1862718398
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     13.985         13.985         13.985     -0.225373236972E-02  0.226771731758E-02  -168.827104406      1.62    
 secdiag> predicted and actual gradient components,=    -2.260724844        -2.260729205    
 xmylbfgs> Eigenvalue, RMS, % changes=    13.98496098        1.622323213        5.283231503        12.77462056     after      9 steps, step: 0.0640781570
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     13.173         13.173         13.173     -0.222165030436E-02  0.223482316463E-02  -168.827104406      1.46    
 secdiag> predicted and actual gradient components,=    -2.228236734        -2.228240591    
 xmylbfgs> Eigenvalue, RMS, % changes=    13.17287019        1.460995285        6.164873550        11.77380960     after     10 steps, step: 0.1066754995
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     12.581         12.581         12.581     -0.215021476805E-02  0.216279596231E-02  -168.827104406      1.90    
 secdiag> predicted and actual gradient components,=    -2.156505365        -2.156508667    
 xmylbfgs> Eigenvalue, RMS, % changes=    12.58120182        1.895184694        4.702796921        11.15759195     after     11 steps, step: 0.1204279504
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     12.123         12.123         12.123     -0.202709281064E-02  0.203921560205E-02  -168.827104406      1.61    
 secdiag> predicted and actual gradient components,=    -2.033154206        -2.033156944    
 xmylbfgs> Eigenvalue, RMS, % changes=    12.12279793        1.611355779        3.781337362        8.661962899     after     12 steps, step: 0.1580810294
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     11.833         11.833         11.833     -0.199292663385E-02  0.200475926064E-02  -168.827104406      1.00    
 secdiag> predicted and actual gradient components,=    -1.998842947        -1.998845481    
 xmylbfgs> Eigenvalue, RMS, % changes=    11.83263293       0.9997002010        2.452243735        6.326308705     after     13 steps, step: 0.0396982680
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     11.504         11.504         11.504     -0.193302294139E-02  0.194452740885E-02  -168.827104406     0.958    
 secdiag> predicted and actual gradient components,=    -1.938775175        -1.938777368    
 xmylbfgs> Eigenvalue, RMS, % changes=    11.50447294       0.9584595611        2.852455690        5.374648591     after     14 steps, step: 0.0719603027
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     11.278         11.278         11.278     -0.185233740834E-02  0.186361577860E-02  -168.827104406      1.40    
 secdiag> predicted and actual gradient components,=    -1.857976593        -1.857978469    
 xmylbfgs> Eigenvalue, RMS, % changes=    11.27837545        1.398214585        2.004699056        4.914337898     after     15 steps, step: 0.0891648498
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     11.031         11.031         11.031     -0.175698288768E-02  0.176801435623E-02  -168.827104406     0.940    
 secdiag> predicted and actual gradient components,=    -1.762498622        -1.762500169    
 xmylbfgs> Eigenvalue, RMS, % changes=    11.03147381       0.9396993448        2.238156395        4.287723751     after     16 steps, step: 0.1097430284
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     10.826         10.826         10.826     -0.169776118312E-02  0.170858685860E-02  -168.827104406     0.922    
 secdiag> predicted and actual gradient components,=    -1.703174021        -1.703175323    
 xmylbfgs> Eigenvalue, RMS, % changes=    10.82568117       0.9217927673        1.900967204        4.181670218     after     17 steps, step: 0.0762042436
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     10.423         10.423         10.423     -0.154575674375E-02  0.155617935687E-02  -168.827104406      1.19    
 secdiag> predicted and actual gradient components,=    -1.550968050        -1.550968630    
 xmylbfgs> Eigenvalue, RMS, % changes=    10.42262078        1.191366838        3.867169209        5.841650031     after     18 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     10.019         10.019         10.019     -0.138865658116E-02  0.139867582570E-02  -168.827104406      1.47    
 secdiag> predicted and actual gradient components,=    -1.393666203        -1.393665872    
 xmylbfgs> Eigenvalue, RMS, % changes=    10.01925606        1.469759721        4.025894975        8.048752355     after     19 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.5540         9.5540         9.5540     -0.123657788674E-02  0.124613185511E-02  -168.827104406      1.47    
 secdiag> predicted and actual gradient components,=    -1.241354871        -1.241353690    
 xmylbfgs> Eigenvalue, RMS, % changes=    9.553985371        1.465399959        4.869912064        9.091864585     after     20 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.0526         9.0527         9.0526     -0.109010068704E-02  0.109915332837E-02  -168.827104406      1.55    
 secdiag> predicted and actual gradient components,=    -1.094627008        -1.094625029    
 xmylbfgs> Eigenvalue, RMS, % changes=    9.052664712        1.551495405        5.537824215        10.67742345     after     21 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     8.4888         8.4888         8.4888     -0.952700653102E-03  0.961189436566E-03  -168.827104406      1.57    
 secdiag> predicted and actual gradient components,=   -0.9569450448       -0.9569423017    
 xmylbfgs> Eigenvalue, RMS, % changes=    8.488813636        1.573420284        6.642283611        12.54794582     after     22 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.8848         7.8848         7.8847     -0.830801911746E-03  0.838686692191E-03  -168.827104406      1.44    
 secdiag> predicted and actual gradient components,=   -0.8347443020       -0.8347408807    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.884817397        1.439275151        7.660243830        14.81134256     after     23 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.2483         7.2484         7.2483     -0.715990529130E-03  0.723238847684E-03  -168.827104406      1.25    
 secdiag> predicted and actual gradient components,=   -0.7196146884       -0.7196105669    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.248362267        1.254417767        8.780674960        17.11353990     after     24 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.6315         6.6316         6.6315     -0.613874420253E-03  0.620505925355E-03  -168.827104406      1.04    
 secdiag> predicted and actual gradient components,=   -0.6171901728       -0.6171854952    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.631554201        1.044800699        9.301108714        18.89848380     after     25 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.0609         6.0609         6.0608     -0.521295152254E-03  0.527356029352E-03  -168.827104406      1.62    
 secdiag> predicted and actual gradient components,=   -0.5243255908       -0.5243201260    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.060931903        1.622662504        9.414761745        19.59154768     after     26 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.5908         5.5909         5.5908     -0.438294744413E-03  0.443885564408E-03  -168.827104406     0.991    
 secdiag> predicted and actual gradient components,=   -0.4410901544       -0.4410843135    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.590877776       0.9905150819        8.407519280        18.61382893     after     27 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.2262         5.2263         5.2261     -0.363781425364E-03  0.369007630297E-03  -168.827104406      1.12    
 secdiag> predicted and actual gradient components,=   -0.3663945278       -0.3663881628    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.226264516        1.116106157        6.976555798        15.97063035     after     28 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.9235         4.9235         4.9234     -0.301767231207E-03  0.306690718332E-03  -168.827104406     0.881    
 secdiag> predicted and actual gradient components,=   -0.3042289748       -0.3042222403    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.923547921       0.8812255562        6.148342614        13.55384097     after     29 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.6840         4.6841         4.6840     -0.243293674828E-03  0.247977715105E-03  -168.827104406     0.761    
 secdiag> predicted and actual gradient components,=   -0.2456356950       -0.2456285355    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.684101336       0.7610562578        5.111900178        11.57453993     after     30 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.4693         4.4694         4.4692     -0.194103932444E-03  0.198573231813E-03  -168.827104406     0.885    
 secdiag> predicted and actual gradient components,=   -0.1963385821       -0.1963310163    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.469360027       0.8848810668        4.804744041        10.16225794     after     31 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.2692         4.2693         4.2692     -0.148612018336E-03  0.152881233760E-03  -168.827104406     0.666    
 secdiag> predicted and actual gradient components,=   -0.1507466260       -0.1507386965    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.269275876       0.6662765603        4.686606258        9.716529735     after     32 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.0704         4.0704         4.0703     -0.100887560365E-03  0.104957917983E-03  -168.827104406      1.11    
 secdiag> predicted and actual gradient components,=   -0.1029227392       -0.1029145089    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.070417195        1.113596007        4.885461903        9.801030524     after     33 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8436         3.8436         3.8435     -0.541423864320E-04  0.579859599554E-04  -168.827104406     0.783    
 secdiag> predicted and actual gradient components,=   -0.5606417319E-01   -0.5605566481E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    3.843632417       0.7827684833        5.900272293        11.07398975     after     34 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7050         3.7051         3.7049     -0.157822730955E-04  0.194872648933E-04  -168.827104406      1.16    
 secdiag> predicted and actual gradient components,=   -0.1763476899E-01   -0.1762624022E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    3.705050289        1.155135381        3.740357534        9.861321106     after     35 steps, step: 0.1283524369
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5706         3.5706         3.5705      0.975711697038E-05 -0.618653007223E-05  -168.827104406     0.706    
 secdiag> predicted and actual gradient components,=    0.7971823521E-02    0.7980432679E-02
 xmylbfgs> Eigenvalue, RMS, % changes=    3.570644970       0.7055237724        3.764174825        7.645325956     after     36 steps, step: 0.0611322650
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4585         3.4586         3.4585      0.211120564870E-04 -0.176535376966E-04  -168.827104406     0.690    
 secdiag> predicted and actual gradient components,=    0.1938279709E-01    0.1939152847E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    3.458577502       0.6897666573        3.240276334        7.126420825     after     37 steps, step: 0.1226220056
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.3790         3.3790         3.3789      0.228619106792E-04 -0.194829369491E-04  -168.827104406     0.886    
 secdiag> predicted and actual gradient components,=    0.2117242381E-01    0.2118133287E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    3.379034444       0.8857999885        2.354017370        5.670570372     after     38 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.3005         3.3006         3.3004      0.162074588275E-04 -0.129069659636E-04  -168.827104406     0.694    
 secdiag> predicted and actual gradient components,=    0.1455721240E-01    0.1456625432E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    3.300554101       0.6938009305        2.377792941        4.787783971     after     39 steps, step: 0.0318017378
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.2598         3.2599         3.2597      0.116899327907E-04 -0.843013830831E-05  -168.827104406     0.427    
 secdiag> predicted and actual gradient components,=    0.1006003555E-01    0.1006905449E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    3.259855569       0.4269782937        1.248476540        3.655955668     after     40 steps, step: 0.0332231620
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.2152         3.2152         3.2151      0.452995243450E-05 -0.131477887066E-05  -168.827104406     0.298    
 secdiag> predicted and actual gradient components,=    0.2922365653E-02    0.2931422386E-02
 xmylbfgs> Eigenvalue, RMS, % changes=    3.215234393       0.2981234121        1.387804788        2.653607745     after     41 steps, step: 0.0410652091
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1889         3.1890         3.1888     -0.151188143604E-05  0.470078174430E-05  -168.827104406     0.700    
 secdiag> predicted and actual gradient components,=   -0.3106331590E-02   -0.3097453594E-02
 xmylbfgs> Eigenvalue, RMS, % changes=    3.188959656       0.7000795256       0.8239281566        2.223167459     after     42 steps, step: 0.0625188862
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1509         3.1509         3.1508     -0.295878186307E-05  0.610966765180E-05  -168.827104406     0.513    
 secdiag> predicted and actual gradient components,=   -0.4534224757E-02   -0.4525442529E-02
 xmylbfgs> Eigenvalue, RMS, % changes=    3.150944203       0.5131581513        1.206478128        2.040346798     after     43 steps, step: 0.0408986649
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.0707         3.0707         3.0706     -0.976810645170E-05  0.128388030305E-04  -168.827104406     0.520    
 secdiag> predicted and actual gradient components,=   -0.1130345474E-01   -0.1129542905E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    3.070749311       0.5201029846        2.611574057        3.849560255     after     44 steps, step: 0.1545671323
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.0326         3.0326         3.0325     -0.706929475314E-05  0.101018794965E-04  -168.827104406     0.470    
 secdiag> predicted and actual gradient components,=   -0.8585587125E-02   -0.8577819805E-02
 xmylbfgs> Eigenvalue, RMS, % changes=    3.032635991       0.4700179264        1.256772007        3.901167596     after     45 steps, step: 0.0219852417
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.9516         2.9516         2.9516      0.406564240052E-05 -0.111404594350E-05  -168.827104406      1.02    
 secdiag> predicted and actual gradient components,=    0.2589844172E-02    0.2595402244E-02
 xmylbfgs> Eigenvalue, RMS, % changes=    2.951635344        1.015062749        2.744263331        4.035524472     after     46 steps, step: 0.1773189331
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8753         2.8753         2.8753      0.117727305167E-04 -0.889743111543E-05  -168.827104406     0.500    
 secdiag> predicted and actual gradient components,=    0.1033508082E-01    0.1034089783E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.875339676       0.4996127126        2.653448867        5.470529822     after     47 steps, step: 0.0428116791
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8321         2.8321         2.8320      0.154459584962E-04 -0.126138855023E-04  -168.827104406     0.427    
 secdiag> predicted and actual gradient components,=    0.1402992200E-01    0.1403552407E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.832112444       0.4270918402        1.526324708        4.220273821     after     48 steps, step: 0.0168126837
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.7362         2.7363         2.7362      0.350539342548E-04 -0.323177008568E-04  -168.827104406     0.506    
 secdiag> predicted and actual gradient components,=    0.3368581756E-01    0.3368978069E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.736267490       0.5056220451        3.502762612        5.082550851     after     49 steps, step: 0.1164517060
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.7813         2.7814         2.7813      0.619066455556E-04 -0.591253083257E-04  -168.827104406      1.52    
 secdiag> predicted and actual gradient components,=    0.6051597694E-01    0.6051792282E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.781367571        1.519707939        1.621507415        1.824457641     after     50 steps, step: 0.1256821726
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6885         2.6886         2.6885      0.520722243493E-04 -0.493836882924E-04  -168.827104406     0.386    
 secdiag> predicted and actual gradient components,=    0.5072795632E-01    0.5073081197E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.688567586       0.3859836251        3.451651561        1.774175360     after     51 steps, step: 0.0596954994
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6775         2.6775         2.6774      0.566154480452E-04 -0.539379814199E-04  -168.827104406     0.187    
 secdiag> predicted and actual gradient components,=    0.5527671473E-01    0.5527941023E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.677497884       0.1866882786       0.4134345910        3.879356473     after     52 steps, step: 0.0115222284
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6684         2.6684         2.6684      0.664114613187E-04 -0.637430466384E-04  -168.827104406     0.222    
 secdiag> predicted and actual gradient components,=    0.6507725398E-01    0.6507963864E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.668445486       0.2217002463       0.3392386279       0.7540757487     after     53 steps, step: 0.0213796828
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6598         2.6598         2.6598      0.791336465795E-04 -0.764738647092E-04  -168.827104406     0.239    
 secdiag> predicted and actual gradient components,=    0.7780375564E-01    0.7780590361E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    2.659812473       0.2392771381       0.3245722257       0.6649119279     after     54 steps, step: 0.0166533638
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6435         2.6435         2.6435      0.116055478458E-03 -0.113411991578E-03  -168.827104406     0.386    
 secdiag> predicted and actual gradient components,=    0.1147337350        0.1147354749    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.643517362       0.3864004191       0.6164177764       0.9429907229     after     55 steps, step: 0.0320203690
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6251         2.6252         2.6251      0.167055547081E-03 -0.164430407636E-03  -168.827104406     0.285    
 secdiag> predicted and actual gradient components,=    0.1657429774        0.1657443610    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.625170016       0.2848276409       0.6989012564        1.319627184     after     56 steps, step: 0.0359859198
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6098         2.6098         2.6097      0.183993061029E-03 -0.181383292926E-03  -168.827104406     0.216    
 secdiag> predicted and actual gradient components,=    0.1826881770        0.1826896449    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.609798936       0.2156420136       0.5889756468        1.291993261     after     57 steps, step: 0.0153783824
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5918         2.5918         2.5918      0.238766705650E-03 -0.236174894013E-03  -168.827104406     0.363    
 secdiag> predicted and actual gradient components,=    0.2374707998        0.2374724929    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.591842974       0.3627701546       0.6927874156        1.285843412     after     58 steps, step: 0.0502392670
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5821         2.5821         2.5821      0.250540523098E-03 -0.247958440099E-03  -168.827104406     0.323    
 secdiag> predicted and actual gradient components,=    0.2492494816        0.2492512025    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.582114393       0.3225176715       0.3767680247        1.072165642     after     59 steps, step: 0.0139692245
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5759         2.5760         2.5759      0.245344501110E-03 -0.242768582268E-03  -168.827104406     0.203    
 secdiag> predicted and actual gradient components,=    0.2440565417        0.2440582212    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.575950149       0.2030533390       0.2392997961       0.6169694258     after     60 steps, step: 0.0050774806
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5645         2.5645         2.5645      0.242420974814E-03 -0.239856487212E-03  -168.827104406     0.133    
 secdiag> predicted and actual gradient components,=    0.2411387310        0.2411403174    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.564518731       0.1332976452       0.4457529652       0.6861194472     after     61 steps, step: 0.0117065992
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5577         2.5577         2.5577      0.249385331500E-03 -0.246827634669E-03  -168.827104406     0.191    
 secdiag> predicted and actual gradient components,=    0.2481064831        0.2481080140    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.557727855       0.1906093893       0.2655042257       0.7124406839     after     62 steps, step: 0.0152758452
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5524         2.5525         2.5524      0.260879816949E-03 -0.258327384472E-03  -168.827104406     0.383    
 secdiag> predicted and actual gradient components,=    0.2596036007        0.2596049562    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.552463310       0.3833384836       0.2062535281       0.4723053656     after     63 steps, step: 0.0330375597
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5439         2.5439         2.5438      0.264846534719E-03 -0.262302656125E-03  -168.827104406     0.144    
 secdiag> predicted and actual gradient components,=    0.2635745954        0.2635759298    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.543909347       0.1441001969       0.3362526551       0.5431997161     after     64 steps, step: 0.0074350531
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5394         2.5394         2.5394      0.267451230314E-03 -0.264911821972E-03  -168.827104406     0.147    
 secdiag> predicted and actual gradient components,=    0.2661815261        0.2661828340    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.539439150       0.1471040541       0.1760308582       0.5128754218     after     65 steps, step: 0.0064451597
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5321         2.5321         2.5320      0.273429688434E-03 -0.270897623523E-03  -168.827104406     0.186    
 secdiag> predicted and actual gradient components,=    0.2721636560        0.2721648753    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.532095567       0.1857830943       0.2900200072       0.4665613901     after     66 steps, step: 0.0172055413
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5275         2.5275         2.5274      0.284673890121E-03 -0.282146418726E-03  -168.827104406     0.509    
 secdiag> predicted and actual gradient components,=    0.2834101544        0.2834111843    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.527501502       0.5094739815       0.1817630892       0.4723102457     after     67 steps, step: 0.0386511775
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5158         2.5158         2.5157      0.286219076145E-03 -0.283703307531E-03  -168.827104406     0.190    
 secdiag> predicted and actual gradient components,=    0.2849611918        0.2849621582    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.515798514       0.1896186394       0.4651798650       0.6477884795     after     68 steps, step: 0.0117124220
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5101         2.5101         2.5100      0.286269587349E-03 -0.283759533545E-03  -168.827104406     0.122    
 secdiag> predicted and actual gradient components,=    0.2850145604        0.2850154600    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.510083647       0.1223602749       0.2276763514       0.6939153209     after     69 steps, step: 0.0118675178
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5056         2.5057         2.5056      0.285168988597E-03 -0.282663367130E-03  -168.827104406     0.145    
 secdiag> predicted and actual gradient components,=    0.2839161779        0.2839169827    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.505650985       0.1445112138       0.1769065781       0.4049857040     after     70 steps, step: 0.0161688887
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4999         2.4999         2.4998      0.276911917751E-03 -0.274412044291E-03  -168.827104406     0.243    
 secdiag> predicted and actual gradient components,=    0.2756619810        0.2756626017    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.499902674       0.2426009229       0.2299414209       0.4072547806     after     71 steps, step: 0.0234630673
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4948         2.4949         2.4948      0.267358299425E-03 -0.264863458256E-03  -168.827104406     0.160    
 secdiag> predicted and actual gradient components,=    0.2661108788        0.2661113044    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.494870044       0.1602423315       0.2017191099       0.4321243666     after     72 steps, step: 0.0257872159
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4919         2.4919         2.4918      0.263500908886E-03 -0.261009032499E-03  -168.827104406     0.106    
 secdiag> predicted and actual gradient components,=    0.2622549707        0.2622553513    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.491905210       0.1055558364       0.1189786118       0.3209377242     after     73 steps, step: 0.0045699846
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4880         2.4880         2.4880      0.254789700534E-03 -0.252301709764E-03  -168.827104406     0.111    
 secdiag> predicted and actual gradient components,=    0.2535457051        0.2535459782    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.488019587       0.1110332930       0.1561733395       0.2753377641     after     74 steps, step: 0.0103571189
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4841         2.4841         2.4841      0.246346825463E-03 -0.243862711073E-03  -168.827104406     0.135    
 secdiag> predicted and actual gradient components,=    0.2451047683        0.2451048799    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.484143032       0.1353385906       0.1560519885       0.3124690396     after     75 steps, step: 0.0162468393
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4813         2.4814         2.4813      0.237794685461E-03 -0.235313351567E-03  -168.827104406     0.162    
 secdiag> predicted and actual gradient components,=    0.2365540185        0.2365539350    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.481362296       0.1621620027       0.1120649097       0.2682917778     after     76 steps, step: 0.0230825111
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4789         2.4790         2.4789      0.241096189512E-03 -0.238617255548E-03  -168.827104406     0.884E-01
 secdiag> predicted and actual gradient components,=    0.2398567225        0.2398566208    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.478962370       0.8838507885E-01   0.9681171080E-01   0.2089851125     after     77 steps, step: 0.0026012809
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4766         2.4767         2.4766      0.246597004008E-03 -0.244120367341E-03  -168.827104406     0.925E-01
 secdiag> predicted and actual gradient components,=    0.2453586857        0.2453585335    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.476664865       0.9251885584E-01   0.9276605452E-01   0.1896675737     after     78 steps, step: 0.0057801027
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4738         2.4738         2.4738      0.252897741433E-03 -0.250423945573E-03  -168.827104406     0.108    
 secdiag> predicted and actual gradient components,=    0.2516608435        0.2516605605    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.473823788       0.1082605749       0.1148455993       0.2077181916     after     79 steps, step: 0.0133374219
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4745         2.4745         2.4744      0.266522990074E-03 -0.264048520449E-03  -168.827104406     0.357    
 secdiag> predicted and actual gradient components,=    0.2652857553        0.2652851674    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.474497038       0.3571178760       0.2720758104E-01   0.8760677160E-01 after     80 steps, step: 0.0320139012
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4691         2.4691         2.4690      0.265029799039E-03 -0.262560744005E-03  -168.827104406     0.901E-01
 secdiag> predicted and actual gradient components,=    0.2637952715        0.2637946764    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.469082504       0.9014680655E-01   0.2192933817       0.1920261363     after     81 steps, step: 0.0026341798
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4679         2.4679         2.4679      0.264634960615E-03 -0.262167040091E-03  -168.827104406     0.626E-01
 secdiag> predicted and actual gradient components,=    0.2634010004        0.2634003726    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.467948008       0.6258173587E-01   0.4596920792E-01   0.2653633971     after     82 steps, step: 0.0034651206
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4661         2.4661         2.4660      0.266720471132E-03 -0.264254405238E-03  -168.827104406     0.702E-01
 secdiag> predicted and actual gradient components,=    0.2654874382        0.2654866803    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.466093245       0.7020127788E-01   0.7521057435E-01   0.1212143560     after     83 steps, step: 0.0136733792
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4648         2.4648         2.4648      0.271037414279E-03 -0.268572616505E-03  -168.827104406     0.131    
 secdiag> predicted and actual gradient components,=    0.2698050154        0.2698041445    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.464825087       0.1308472090       0.5145020935E-01   0.1266994797     after     84 steps, step: 0.0150297206
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4635         2.4636         2.4635      0.274470778947E-03 -0.272007253642E-03  -168.827104406     0.502E-01
 secdiag> predicted and actual gradient components,=    0.2732390163        0.2732380696    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.463552404       0.5020863559E-01   0.5166047904E-01   0.1031372678     after     85 steps, step: 0.0085042828
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4630         2.4631         2.4630      0.276881670430E-03 -0.274418637702E-03  -168.827104406     0.425E-01
 secdiag> predicted and actual gradient components,=    0.2756501541        0.2756491979    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.463059800       0.4252680677E-01   0.1999968399E-01   0.7167049496E-01 after     86 steps, step: 0.0020544167
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4624         2.4624         2.4624      0.282037178124E-03 -0.279574773145E-03  -168.827104406     0.566E-01
 secdiag> predicted and actual gradient components,=    0.2808059756        0.2808050085    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.462432074       0.5661992757E-01   0.2549210004E-01   0.4549688236E-01 after     87 steps, step: 0.0037473042
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4617         2.4617         2.4617      0.292243012922E-03 -0.289781310727E-03  -168.827104406     0.103    
 secdiag> predicted and actual gradient components,=    0.2910121618        0.2910111706    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.461729151       0.1027156366       0.2855406372E-01   0.5405344279E-01 after     88 steps, step: 0.0066067607
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4610         2.4610         2.4610      0.296718275337E-03 -0.294257274248E-03  -168.827104406     0.491E-01
 secdiag> predicted and actual gradient components,=    0.2954877748        0.2954867762    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.461028092       0.4913923105E-01   0.2848640549E-01   0.5704860323E-01 after     89 steps, step: 0.0030676720
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4606         2.4607         2.4606      0.300488035975E-03 -0.298027410508E-03  -168.827104406     0.299E-01
 secdiag> predicted and actual gradient components,=    0.2992577232        0.2992567175    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.460652435       0.2986883013E-01   0.1526656129E-01   0.4375731567E-01 after     90 steps, step: 0.0026437323
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4604         2.4605         2.4604      0.302776292244E-03 -0.300315844214E-03  -168.827104406     0.306E-01
 secdiag> predicted and actual gradient components,=    0.3015460682        0.3015450558    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.460475062       0.3056718240E-01   0.7208914437E-02   0.2247657628E-01 after     91 steps, step: 0.0017543228
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4603         2.4603         2.4602      0.307055159368E-03 -0.304594894317E-03  -168.827104406     0.420E-01
 secdiag> predicted and actual gradient components,=    0.3058250268        0.3058240014    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.460291969       0.4196566036E-01   0.7441899097E-02   0.1465135001E-01 after     92 steps, step: 0.0034424578
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4601         2.4601         2.4601      0.307121208721E-03 -0.304661091405E-03  -168.827104406     0.213E-01
 secdiag> predicted and actual gradient components,=    0.3058911501        0.3058901215    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.460144313       0.2127212684E-01   0.6001915984E-02   0.1344426174E-01 after     93 steps, step: 0.0007693533
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4600         2.4601         2.4600      0.307085022570E-03 -0.304624984977E-03  -168.827104406     0.185E-01
 secdiag> predicted and actual gradient components,=    0.3058550038        0.3058539740    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.460064683       0.1853135107E-01   0.3236932967E-02   0.9239043229E-02 after     94 steps, step: 0.0007041905
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4599         2.4600         2.4599      0.307894970661E-03 -0.305435024302E-03  -168.827104406     0.184E-01
 secdiag> predicted and actual gradient components,=    0.3066649975        0.3066639653    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459973375       0.1844072661E-01   0.3711732871E-02   0.6948785984E-02 after     95 steps, step: 0.0012813502
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4600         2.4600         2.4600      0.311344841919E-03 -0.308884856423E-03  -168.827104406     0.530E-01
 secdiag> predicted and actual gradient components,=    0.3101148492        0.3101138139    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.460012500       0.5303875119E-01   0.1590451191E-02   0.2121222646E-02 after     96 steps, step: 0.0029069976
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4599         2.4599         2.4598      0.310370981396E-03 -0.307911127038E-03  -168.827104406     0.109E-01
 secdiag> predicted and actual gradient components,=    0.3091410542        0.3091400205    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459881455       0.1085912063E-01   0.5327289157E-02   0.3736753238E-02 after     97 steps, step: 0.0008824659
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4598         2.4599         2.4598      0.310562401438E-03 -0.308102559387E-03  -168.827104406     0.765E-02
 secdiag> predicted and actual gradient components,=    0.3093324804        0.3093314478    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459869148       0.7653571950E-02   0.5003483434E-03   0.5827664155E-02 after     98 steps, step: 0.0001815221
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4598         2.4598         2.4598      0.311260018321E-03 -0.308800195711E-03  -168.827104406     0.890E-02
 secdiag> predicted and actual gradient components,=    0.3100301070        0.3100290771    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459849629       0.8904651561E-02   0.7934909703E-03   0.1293843284E-02 after     99 steps, step: 0.0006231151
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4598         2.4598         2.4598      0.311596297905E-03 -0.309136497833E-03  -168.827104406     0.146E-01
 secdiag> predicted and actual gradient components,=    0.3103663979        0.3103653731    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459827246       0.1460700893E-01   0.9099357596E-03   0.1703433950E-02 after    100 steps, step: 0.0007410987
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4598         2.4598         2.4598      0.311698003998E-03 -0.309238226293E-03  -168.827104406     0.885E-02
 secdiag> predicted and actual gradient components,=    0.3104681151        0.3104670941    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459804726       0.8848061154E-02   0.9155346407E-03   0.1825478731E-02 after    101 steps, step: 0.0006368336
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4598         2.4598         2.4597      0.311368320013E-03 -0.308908564847E-03  -168.827104406     0.803E-02
 secdiag> predicted and actual gradient components,=    0.3101384424        0.3101374246    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459782135       0.8027588378E-02   0.9183979119E-03   0.1833940961E-02 after    102 steps, step: 0.0007490171
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4597         2.4598         2.4597      0.310624811732E-03 -0.308165078820E-03  -168.827104406     0.137E-01
 secdiag> predicted and actual gradient components,=    0.3093949453        0.3093939313    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459759906       0.1366975170E-01   0.9037040393E-03   0.1822110251E-02 after    103 steps, step: 0.0010745265
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4597         2.4597         2.4597      0.309726523369E-03 -0.307266816918E-03  -168.827104406     0.115E-01
 secdiag> predicted and actual gradient components,=    0.3084966701        0.3084956587    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459733507       0.1154375810E-01   0.1073266865E-02   0.1976980604E-02 after    104 steps, step: 0.0010153041
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4597         2.4597         2.4596      0.308613493814E-03 -0.306153818372E-03  -168.827104406     0.105E-01
 secdiag> predicted and actual gradient components,=    0.3073836561        0.3073826468    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459702510       0.1054455321E-01   0.1260171796E-02   0.2333452186E-02 after    105 steps, step: 0.0011059990
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4597         2.4597         2.4596      0.306881450712E-03 -0.304421797495E-03  -168.827104406     0.193E-01
 secdiag> predicted and actual gradient components,=    0.3056516241        0.3056506210    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459680234       0.1934291878E-01   0.9056453600E-03   0.2165828568E-02 after    106 steps, step: 0.0018706529
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4596         2.4597         2.4596      0.306765638470E-03 -0.304306012026E-03  -168.827104406     0.873E-02
 secdiag> predicted and actual gradient components,=    0.3055358252        0.3055348236    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459653523       0.8729747373E-02   0.1085968532E-02   0.1991623727E-02 after    107 steps, step: 0.0003013547
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4596         2.4596         2.4596      0.306787670155E-03 -0.304328058377E-03  -168.827104406     0.848E-02
 secdiag> predicted and actual gradient components,=    0.3055578643        0.3055568645    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459638879       0.8481470460E-02   0.5953742203E-03   0.1681349218E-02 after    108 steps, step: 0.0002728847
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4596         2.4596         2.4596      0.306478687918E-03 -0.304019098877E-03  -168.827104406     0.978E-02
 secdiag> predicted and actual gradient components,=    0.3052488934        0.3052478984    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459616161       0.9776391234E-02   0.9236269032E-03   0.1519006623E-02 after    109 steps, step: 0.0008142556
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4596         2.4596         2.4596      0.305229214973E-03 -0.302769615757E-03  -168.827104406     0.343E-01
 secdiag> predicted and actual gradient components,=    0.3039994154        0.3039984302    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459626358       0.3432451022E-01   0.4145763749E-03   0.5090466991E-03 after    110 steps, step: 0.0020807973
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4596         2.4596         2.4595      0.305372753957E-03 -0.302913198908E-03  -168.827104406     0.936E-02
 secdiag> predicted and actual gradient components,=    0.3041429764        0.3041419902    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459582133       0.9359877879E-02   0.1798085773E-02   0.1383501943E-02 after    111 steps, step: 0.0002672773
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4596         2.4595      0.305096401490E-03 -0.302636858009E-03  -168.827104406     0.592E-02
 secdiag> predicted and actual gradient components,=    0.3038666297        0.3038656444    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459570656       0.5917784382E-02   0.4666209672E-03   0.2264715130E-02 after    112 steps, step: 0.0004009006
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4596         2.4595      0.304249621479E-03 -0.301790095648E-03  -168.827104406     0.784E-02
 secdiag> predicted and actual gradient components,=    0.3030198586        0.3030188774    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459552925       0.7837155462E-02   0.7208898487E-03   0.1187514180E-02 after    113 steps, step: 0.0012804053
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4595         2.4595      0.303626451597E-03 -0.301166941597E-03  -168.827104406     0.834E-02
 secdiag> predicted and actual gradient components,=    0.3023966966        0.3023957210    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459537208       0.8338777868E-02   0.6390386475E-03   0.1359933103E-02 after    114 steps, step: 0.0012117819
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4596         2.4595      0.301958090660E-03 -0.299498557439E-03  -168.827104406     0.341E-01
 secdiag> predicted and actual gradient components,=    0.3007283240        0.3007273685    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459560333       0.3414374303E-01   0.9401904802E-03   0.3011578409E-03 after    115 steps, step: 0.0038071849
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4595         2.4595      0.302554350782E-03 -0.300094869942E-03  -168.827104406     0.545E-02
 secdiag> predicted and actual gradient components,=    0.3013246104        0.3013236505    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459508173       0.5448809148E-02   0.2120723538E-02   0.1180513119E-02 after    116 steps, step: 0.0010539841
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4595         2.4594      0.302746915651E-03 -0.300287439529E-03  -168.827104406     0.450E-02
 secdiag> predicted and actual gradient components,=    0.3015171776        0.3015162182    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459503391       0.4502350137E-02   0.1944423633E-03   0.2315170025E-02 after    117 steps, step: 0.0001617116
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4595         2.4594      0.303023987641E-03 -0.300564523286E-03  -168.827104406     0.573E-02
 secdiag> predicted and actual gradient components,=    0.3017942555        0.3017933009    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459491638       0.5730040790E-02   0.4778547149E-03   0.6722980074E-03 after    118 steps, step: 0.0006630143
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4595         2.4594      0.303464715415E-03 -0.301005246570E-03  -168.827104406     0.182E-01
 secdiag> predicted and actual gradient components,=    0.3022349810        0.3022340329    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459496073       0.1818303648E-01   0.1802990813E-03   0.2975547721E-03 after    119 steps, step: 0.0008948586
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4595         2.4594      0.303257467920E-03 -0.300798013058E-03  -168.827104406     0.461E-02
 secdiag> predicted and actual gradient components,=    0.3020277405        0.3020267915    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459482026       0.4613678614E-02   0.5711150119E-03   0.3908149009E-03 after    120 steps, step: 0.0001930564
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4595         2.4594      0.303225062851E-03 -0.300765610490E-03  -168.827104406     0.334E-02
 secdiag> predicted and actual gradient components,=    0.3019953367        0.3019943884    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459479525       0.3339489833E-02   0.1017042218E-03   0.6728198146E-03 after    121 steps, step: 0.0002039689
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303293563064E-03 -0.300834115706E-03  -168.827104406     0.366E-02
 secdiag> predicted and actual gradient components,=    0.3020638394        0.3020628942    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459474655       0.3658190219E-02   0.1980099400E-03   0.2997143632E-03 after    122 steps, step: 0.0006362824
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303531961492E-03 -0.301072518596E-03  -168.827104406     0.562E-02
 secdiag> predicted and actual gradient components,=    0.3023022400        0.3023012990    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459470118       0.5618562580E-02   0.1844480461E-03   0.3824583513E-03 after    123 steps, step: 0.0006382662
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303876943093E-03 -0.301417503948E-03  -168.827104406     0.411E-02
 secdiag> predicted and actual gradient components,=    0.3026472235        0.3026462876    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459466415       0.4114326505E-02   0.1505667401E-03   0.3350150639E-03 after    124 steps, step: 0.0007791561
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303935533708E-03 -0.301476096553E-03  -168.827104406     0.235E-02
 secdiag> predicted and actual gradient components,=    0.3027058151        0.3027048791    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459464345       0.2348584719E-02   0.8418579865E-04   0.2347526655E-03 after    125 steps, step: 0.0001310076
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.304029735844E-03 -0.301570300678E-03  -168.827104406     0.249E-02
 secdiag> predicted and actual gradient components,=    0.3028000183        0.3027990825    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459462372       0.2487678142E-02   0.8021107930E-04   0.1643969455E-03 after    126 steps, step: 0.0001900573
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.304126883265E-03 -0.301667450060E-03  -168.827104406     0.390E-02
 secdiag> predicted and actual gradient components,=    0.3028971667        0.3028962323    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459460427       0.3901877987E-02   0.7907965788E-04   0.1592908006E-03 after    127 steps, step: 0.0002413841
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.304233839699E-03 -0.301774408882E-03  -168.827104406     0.327E-02
 secdiag> predicted and actual gradient components,=    0.3030041243        0.3030031926    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459457993       0.3269881774E-02   0.9894497756E-04   0.1780247137E-03 after    128 steps, step: 0.0003872641
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.304236710832E-03 -0.301777281834E-03  -168.827104406     0.243E-02
 secdiag> predicted and actual gradient components,=    0.3030069963        0.3030060665    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459456296       0.2431280980E-02   0.6900204614E-04   0.1679470920E-03 after    129 steps, step: 0.0002390608
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.304197012696E-03 -0.301737585033E-03  -168.827104406     0.182E-02
 secdiag> predicted and actual gradient components,=    0.3029672989        0.3029663717    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459454815       0.1816041326E-02   0.6022724437E-04   0.1292293321E-03 after    130 steps, step: 0.0003130132
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.304116577837E-03 -0.301657150857E-03  -168.827104406     0.292E-02
 secdiag> predicted and actual gradient components,=    0.3028868643        0.3028859387    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459454282       0.2915045936E-02   0.2168095730E-04   0.8190821473E-04 after    131 steps, step: 0.0001563166
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.304070093648E-03 -0.301610667236E-03  -168.827104406     0.136E-02
 secdiag> predicted and actual gradient components,=    0.3028403804        0.3028394548    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459453733       0.1357190839E-02   0.2231087904E-04   0.4399184118E-04 after    132 steps, step: 0.0000448110
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.304006993275E-03 -0.301547567062E-03  -168.827104406     0.958E-03
 secdiag> predicted and actual gradient components,=    0.3027772802        0.3027763545    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459453451       0.9580909947E-03   0.1145732287E-04   0.3376820446E-04 after    133 steps, step: 0.0000501446
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303931522240E-03 -0.301472096197E-03  -168.827104406     0.104E-02
 secdiag> predicted and actual gradient components,=    0.3027018092        0.3027008837    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459453236       0.1036032762E-02   0.8741394984E-05   0.2019871885E-04 after    134 steps, step: 0.0000489982
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303776297301E-03 -0.301316871543E-03  -168.827104406     0.119E-02
 secdiag> predicted and actual gradient components,=    0.3025465844        0.3025456593    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459452968       0.1192539712E-02   0.1092993910E-04   0.1967133504E-04 after    135 steps, step: 0.0001047821
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303733154681E-03 -0.301273729121E-03  -168.827104406     0.111E-02
 secdiag> predicted and actual gradient components,=    0.3025034419        0.3025025170    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459452786       0.1111857834E-02   0.7378662109E-05   0.1830860202E-04 after    136 steps, step: 0.0000522177
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303706826742E-03 -0.301247401268E-03  -168.827104406     0.854E-03
 secdiag> predicted and actual gradient components,=    0.3024771140        0.3024761892    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459452643       0.8536093622E-03   0.5806897659E-05   0.1318556020E-04 after    137 steps, step: 0.0000411335
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303675002840E-03 -0.301215577622E-03  -168.827104406     0.757E-03
 secdiag> predicted and actual gradient components,=    0.3024452902        0.3024443657    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459452488       0.7567333484E-03   0.6330029657E-05   0.1213692768E-04 after    138 steps, step: 0.0000589039
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303542512682E-03 -0.301083087692E-03  -168.827104406     0.122E-02
 secdiag> predicted and actual gradient components,=    0.3023128002        0.3023118764    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459452263       0.1216988510E-02   0.9148062971E-05   0.1547809321E-04 after    139 steps, step: 0.0001426132
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303451960832E-03 -0.300992535955E-03  -168.827104406     0.104E-02
 secdiag> predicted and actual gradient components,=    0.3022222484        0.3022213249    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459452179       0.1044157951E-02   0.3380175638E-05   0.1252823892E-04 after    140 steps, step: 0.0000899299
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4594         2.4595         2.4594      0.303464678552E-03 -0.301005253618E-03  -168.827104406     0.402E-03
 secdiag> predicted and actual gradient components,=    0.3022349661        0.3022340425    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459452113       0.4021841835E-03   0.2693245345E-05   0.6073421074E-05 after    141 steps, step: 0.0000240813
 xmylbfgs> Smallest eigenvalue converged in  141 steps. Eigenvalue=      2.4594521 RMS force=      0.0004022 % changes=    0.26932E-05    0.60734E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0011809664
 beig> Overlap with previous vector=      0.0196891
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.302234E+00    0.245945E+01  0.300000E+00  0.909091E-01    0.967165E+02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.49909423198400304        0.6314512422     after      0 steps
 energy increase:    -168.499094231984     to     -168.355556291827     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.52484270003407119        0.6116807785     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.60835796803067410        0.5728490851     after      2 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.72298002138740003        0.5903607733     after      3 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.77469900890685039        0.5170629420     after      4 steps, step:  0.64970E-01
 mylbfgs> Energy and RMS force=    -168.81296845832076770        0.5237834114     after      5 steps, step:  0.60650E-01
 mylbfgs> Energy and RMS force=    -168.89588861499632344        0.2802532725     after      6 steps, step:  0.51009E-01
 mylbfgs> Energy and RMS force=    -168.94081823224451000        0.4853940844     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.01917181459185713        0.4334518276     after      8 steps, step:  0.58809E-01
 mylbfgs> Energy and RMS force=    -169.08307337065633646        0.3980334361     after      9 steps, step:  0.62720E-01
 mylbfgs> Energy and RMS force=    -169.15222161294914827        0.4711115791     after     10 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.19659473966467544        0.6137922808     after     11 steps, step:  0.87287E-01
 mylbfgs> Energy and RMS force=    -169.29317404143935732        0.3998442646     after     12 steps, step:  0.50760E-01
 mylbfgs> Energy and RMS force=    -169.33813692303280618        0.4516501279     after     13 steps, step:  0.73456E-01
 mylbfgs> Energy and RMS force=    -169.39706688138386426        0.4244888030     after     14 steps, step:  0.66967E-01
 mylbfgs> Energy and RMS force=    -169.43109932650051519        0.3081040501     after     15 steps, step:  0.42139E-01
 mylbfgs> Energy and RMS force=    -169.45655003234335823        0.2885309787     after     16 steps, step:  0.50556E-01
 mylbfgs> Energy and RMS force=    -169.47596472043542803        0.2160666207     after     17 steps, step:  0.37457E-01
 mylbfgs> Energy and RMS force=    -169.49147639327537718        0.1831766378     after     18 steps, step:  0.25786E-01
 mylbfgs> Energy and RMS force=    -169.50494696393818117        0.1704076761     after     19 steps, step:  0.23448E-01
 mylbfgs> Energy and RMS force=    -169.51985808065003880        0.1690504276     after     20 steps, step:  0.33846E-01
 bfgsts> RMS grad=    0.1856636395     subspace grad=    0.1690504276     unscaled EF step length=    0.1210850220    

 BFGSTS> Beginning of optimization cycle    8.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     31.997         31.997         31.997     -0.803649968788E-03  0.835646688813E-03  -169.519858081      8.65    
 secdiag> predicted and actual gradient components,=   -0.8196483288       -0.8196750563    
 xmylbfgs> Eigenvalue and RMS=     31.99679094         8.647145870     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     25.610         25.610         25.610     -0.786098531961E-03  0.811708580358E-03  -169.519858081      5.04    
 secdiag> predicted and actual gradient components,=   -0.7989035562       -0.7989252303    
 xmylbfgs> Eigenvalue, RMS, % change=    25.61010823        5.041547748        24.93813245     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     21.241         21.241         21.241     -0.747831931989E-03  0.769073019001E-03  -169.519858081      4.15    
 secdiag> predicted and actual gradient components,=   -0.7584524755       -0.7584678593    
 xmylbfgs> Eigenvalue, RMS, % changes=    21.24113104        4.150803358        20.56847720        50.63600374     after      2 steps, step: 0.1390736479
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     18.590         18.590         18.590     -0.711608252089E-03  0.730198627195E-03  -169.519858081      4.93    
 secdiag> predicted and actual gradient components,=   -0.7209034396       -0.7209154566    
 xmylbfgs> Eigenvalue, RMS, % changes=    18.59041087        4.932543327        14.25853457        37.75977520     after      3 steps, step: 0.1508773536
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.393         16.393         16.392     -0.679653264228E-03  0.696045769928E-03  -169.519858081      2.70    
 secdiag> predicted and actual gradient components,=   -0.6878495171       -0.6878604264    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.39253960        2.696646504        13.40775332        29.57803702     after      4 steps, step: 0.1165791369
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     15.066         15.066         15.066     -0.652209429035E-03  0.667275674033E-03  -169.519858081      2.17    
 secdiag> predicted and actual gradient components,=   -0.6597425515       -0.6597529204    
 xmylbfgs> Eigenvalue, RMS, % changes=    15.06627675        2.166476274        8.802857386        23.39087610     after      5 steps, step: 0.0971582482
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     14.068         14.068         14.068     -0.621673998637E-03  0.635742076923E-03  -169.519858081      2.65    
 secdiag> predicted and actual gradient components,=   -0.6287080378       -0.6287171440    
 xmylbfgs> Eigenvalue, RMS, % changes=    14.06810709        2.653171136        7.095266305        16.52270987     after      6 steps, step: 0.1321053512
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     13.198         13.198         13.198     -0.583636403150E-03  0.596834369304E-03  -169.519858081      1.94    
 secdiag> predicted and actual gradient components,=   -0.5902353862       -0.5902429454    
 xmylbfgs> Eigenvalue, RMS, % changes=    13.19798985        1.941519288        6.592801202        14.15584431     after      7 steps, step: 0.1095641477
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     12.587         12.587         12.587     -0.569956009059E-03  0.582543437019E-03  -169.519858081      1.59    
 secdiag> predicted and actual gradient components,=   -0.5762497230       -0.5762563325    
 xmylbfgs> Eigenvalue, RMS, % changes=    12.58744881        1.586871525        4.850395450        11.76297358     after      8 steps, step: 0.0675643519
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     11.834         11.834         11.834     -0.527062141231E-03  0.538895919618E-03  -169.519858081      2.25    
 secdiag> predicted and actual gradient components,=   -0.5329790304       -0.5329839448    
 xmylbfgs> Eigenvalue, RMS, % changes=    11.83379485        2.252777551        6.368658284        11.52795885     after      9 steps, step: 0.1598309625
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     11.296         11.296         11.296     -0.496451748688E-03  0.507747769376E-03  -169.519858081      2.04    
 secdiag> predicted and actual gradient components,=   -0.5020997590       -0.5021034633    
 xmylbfgs> Eigenvalue, RMS, % changes=    11.29603516        2.036167227        4.760605647        11.43245064     after     10 steps, step: 0.1160791032
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     10.957         10.957         10.957     -0.486351496249E-03  0.497308402714E-03  -169.519858081      1.30    
 secdiag> predicted and actual gradient components,=   -0.4918299495       -0.4918334452    
 xmylbfgs> Eigenvalue, RMS, % changes=    10.95692084        1.301868537        3.094978288        8.002923646     after     11 steps, step: 0.0311804396
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     10.525         10.525         10.525     -0.454693815158E-03  0.465218388882E-03  -169.519858081      1.18    
 secdiag> predicted and actual gradient components,=   -0.4599561020       -0.4599590290    
 xmylbfgs> Eigenvalue, RMS, % changes=    10.52458812        1.183728492        4.107835049        7.329949940     after     12 steps, step: 0.0804257104
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     10.270         10.270         10.270     -0.418661378916E-03  0.428931454536E-03  -169.519858081      1.69    
 secdiag> predicted and actual gradient components,=   -0.4237964167       -0.4237984311    
 xmylbfgs> Eigenvalue, RMS, % changes=    10.27009029        1.694283136        2.478048673        6.687677874     after     13 steps, step: 0.0766368726
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.9725         9.9725         9.9725     -0.376222420812E-03  0.386194946998E-03  -169.519858081      1.30    
 secdiag> predicted and actual gradient components,=   -0.3812086839       -0.3812098439    
 xmylbfgs> Eigenvalue, RMS, % changes=    9.972541857        1.304446209        2.983676916        5.535662556     after     14 steps, step: 0.0750440859
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.4348         9.4348         9.4348     -0.260441538131E-03  0.269876349535E-03  -169.519858081      1.26    
 secdiag> predicted and actual gradient components,=   -0.2651589438       -0.2651584315    
 xmylbfgs> Eigenvalue, RMS, % changes=    9.434831422        1.256195789        5.699205547        8.852928344     after     15 steps, step: 0.1916472883
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.2843         9.2843         9.2843     -0.139444912975E-03  0.148729212896E-03  -169.519858081      2.25    
 secdiag> predicted and actual gradient components,=   -0.1440870629       -0.1440850757    
 xmylbfgs> Eigenvalue, RMS, % changes=    9.284324699        2.253423397        1.621084216        7.412678685     after     16 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     8.9839         8.9839         8.9838     -0.134686831501E-03  0.143670705853E-03  -169.519858081     0.978    
 secdiag> predicted and actual gradient components,=   -0.1391787687       -0.1391769694    
 xmylbfgs> Eigenvalue, RMS, % changes=    8.983899514       0.9775678253        3.344039917        5.019333836     after     17 steps, step: 0.0232124282
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     8.8102         8.8102         8.8101     -0.132469699878E-03  0.141279863698E-03  -169.519858081     0.811    
 secdiag> predicted and actual gradient components,=   -0.1368747818       -0.1368732993    
 xmylbfgs> Eigenvalue, RMS, % changes=    8.810189020       0.8112440088        1.971699967        5.381674318     after     18 steps, step: 0.0292310729
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     8.5716         8.5716         8.5716     -0.101278764760E-03  0.109850372013E-03  -169.519858081     0.991    
 secdiag> predicted and actual gradient components,=   -0.1055645684       -0.1055632589    
 xmylbfgs> Eigenvalue, RMS, % changes=    8.571634313       0.9907636021        2.783071440        4.809645226     after     19 steps, step: 0.0674791480
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     8.3920         8.3921         8.3920     -0.751476116534E-05  0.159067832897E-04  -169.519858081      2.57    
 secdiag> predicted and actual gradient components,=   -0.1171077223E-01   -0.1170934688E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    8.392055805        2.567960311        2.139863132        4.982488492     after     20 steps, step: 0.1869604455
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     8.0716         8.0716         8.0715      0.215943297519E-04 -0.135227491000E-04  -169.519858081     0.968    
 secdiag> predicted and actual gradient components,=    0.1755853943E-01    0.1756017531E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    8.071617439       0.9683607738        3.969939962        6.194754376     after     21 steps, step: 0.0783457640
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.9289         7.9290         7.9289      0.453544693073E-04 -0.374255252780E-04  -169.519858081     0.633    
 secdiag> predicted and actual gradient components,=    0.4138999729E-01    0.4139190165E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    7.928983105       0.6334414542        1.798898189        5.840253329     after     22 steps, step: 0.0657645708
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.7864         7.7864         7.7863      0.844714729169E-04 -0.766850914431E-04  -169.519858081     0.691    
 secdiag> predicted and actual gradient components,=    0.8057828218E-01    0.8058059710E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    7.786424579       0.6912850124        1.830859918        3.662693413     after     23 steps, step: 0.1140285981
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.8159         7.8159         7.8158      0.142060649409E-03 -0.134244766599E-03  -169.519858081      2.54    
 secdiag> predicted and actual gradient components,=    0.1381527080        0.1381556868    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.815932069        2.538792002       0.3775300259        1.446417846     after     24 steps, step: 0.1814768826
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.6087         7.6087         7.6086      0.148934992581E-03 -0.141326301588E-03  -169.519858081     0.651    
 secdiag> predicted and actual gradient components,=    0.1451306471        0.1451337167    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.608741264       0.6507153016        2.723062827        2.335252421     after     25 steps, step: 0.0326443542
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.5652         7.5652         7.5651      0.148143254762E-03 -0.140578080135E-03  -169.519858081     0.406    
 secdiag> predicted and actual gradient components,=    0.1443606674        0.1443637870    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.565225187       0.4058412854       0.5752119233        3.313938132     after     26 steps, step: 0.0094523550
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.4911         7.4911         7.4910      0.154694734675E-03 -0.147203655672E-03  -169.519858081     0.538    
 secdiag> predicted and actual gradient components,=    0.1509491952        0.1509525879    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.491131938       0.5384580693       0.9890794837        1.569980710     after     27 steps, step: 0.0368969208
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.4109         7.4110         7.4108      0.163990000772E-03 -0.156579099496E-03  -169.519858081     0.615    
 secdiag> predicted and actual gradient components,=    0.1602845501        0.1602883868    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.410957499       0.6145678443        1.081836434        2.081616140     after     28 steps, step: 0.0516551140
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.3654         7.3655         7.3653      0.194739954281E-03 -0.187374553491E-03  -169.519858081      1.67    
 secdiag> predicted and actual gradient components,=    0.1910572539        0.1910623448    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.365467245        1.670390167       0.6176153251        1.706133347     after     29 steps, step: 0.1553288747
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.2278         7.2279         7.2278      0.198709433931E-03 -0.191481593419E-03  -169.519858081     0.576    
 secdiag> predicted and actual gradient components,=    0.1950955137        0.1951010227    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.227909446       0.5764848949        1.903147785        2.532517242     after     30 steps, step: 0.0411638968
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.1865         7.1866         7.1864      0.201824028011E-03 -0.194637537163E-03  -169.519858081     0.408    
 secdiag> predicted and actual gradient components,=    0.1982307826        0.1982364672    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.186560796       0.4078117538       0.5753607512        2.489458502     after     31 steps, step: 0.0132490221
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.1257         7.1258         7.1256      0.213266510855E-03 -0.206140790397E-03  -169.519858081     0.503    
 secdiag> predicted and actual gradient components,=    0.2097036506        0.2097098863    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.125794628       0.5026016155       0.8527633936        1.433030611     after     32 steps, step: 0.0463862303
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.0398         7.0399         7.0398      0.241927628394E-03 -0.234887785609E-03  -169.519858081      1.21    
 secdiag> predicted and actual gradient components,=    0.2384077070        0.2384151139    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.039927858        1.207367949        1.219710942        2.082875584     after     33 steps, step: 0.1104493890
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.9240         6.9241         6.9239      0.269048214562E-03 -0.262124254334E-03  -169.519858081     0.833    
 secdiag> predicted and actual gradient components,=    0.2655862344        0.2655948242    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.924056653       0.8328326948        1.673458354        2.913580650     after     34 steps, step: 0.1183155113
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.7620         6.7621         6.7619      0.308069286262E-03 -0.301307303317E-03  -169.519858081     0.657    
 secdiag> predicted and actual gradient components,=    0.3046882948        0.3046985648    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.762097272       0.6574131213        2.395105757        4.108645208     after     35 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.6173         6.6174         6.6172      0.343980711449E-03 -0.337363405038E-03  -169.519858081     0.819    
 secdiag> predicted and actual gradient components,=    0.3406720582        0.3406837055    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.617436357       0.8188423600        2.186056771        4.633520899     after     36 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.4714         6.4716         6.4713      0.371742968127E-03 -0.365271542506E-03  -169.519858081     0.751    
 secdiag> predicted and actual gradient components,=    0.3685072553        0.3685199391    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.471567808       0.7507556430        2.253990882        4.489321173     after     37 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.2988         6.2989         6.2986      0.400014071914E-03 -0.393715313493E-03  -169.519858081     0.966    
 secdiag> predicted and actual gradient components,=    0.3968646927        0.3968782379    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.298911306       0.9661028859        2.741053081        5.056827049     after     38 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.1337         6.1339         6.1336      0.422327663159E-03 -0.416193916408E-03  -169.519858081     0.812    
 secdiag> predicted and actual gradient components,=    0.4192607898        0.4192749320    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.133907048       0.8120765696        2.690035188        5.504823561     after     39 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.9484         5.9486         5.9483      0.445379637483E-03 -0.439431208150E-03  -169.519858081      1.07    
 secdiag> predicted and actual gradient components,=    0.4424054228        0.4424201345    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.948596464        1.069138244        3.115198428        5.889033550     after     40 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.7521         5.7523         5.7520      0.465702717349E-03 -0.459950584286E-03  -169.519858081     0.848    
 secdiag> predicted and actual gradient components,=    0.4628266508        0.4628417351    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.752305067       0.8478593900        3.412395459        6.633896777     after     41 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.5562         5.5563         5.5560      0.485145974920E-03 -0.479589809856E-03  -169.519858081     0.869    
 secdiag> predicted and actual gradient components,=    0.4823678924        0.4823833460    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.556341111       0.8694216336        3.526852524        7.059598139     after     42 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3264         5.3266         5.3262      0.506331383662E-03 -0.501004983647E-03  -169.519858081     0.798    
 secdiag> predicted and actual gradient components,=    0.5036681837        0.5036839757    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.326579895       0.7975281507        4.313484834        7.992467607     after     43 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.1201         5.1202         5.1199      0.525460343113E-03 -0.520340283771E-03  -169.519858081     0.633    
 secdiag> predicted and actual gradient components,=    0.5229003134        0.5229163292    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.120241512       0.6330492264        4.029856439        8.517168520     after     44 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.9002         4.9004         4.9000      0.545378031944E-03 -0.540477820181E-03  -169.519858081     0.872    
 secdiag> predicted and actual gradient components,=    0.5429279261        0.5429441957    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.900396123       0.8719793285        4.486277932        8.696924931     after     45 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.7134         4.7136         4.7132      0.562847315933E-03 -0.558133910857E-03  -169.519858081     0.687    
 secdiag> predicted and actual gradient components,=    0.5604906134        0.5605069633    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.713589927       0.6869475128        3.963140589        8.627216023     after     46 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.5370         4.5372         4.5368      0.579977288453E-03 -0.575440322564E-03  -169.519858081      1.01    
 secdiag> predicted and actual gradient components,=    0.5777088055        0.5777251620    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.537150933        1.011335295        3.888761836        8.006019524     after     47 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.3747         4.3749         4.3745      0.593852229144E-03 -0.589477527200E-03  -169.519858081     0.743    
 secdiag> predicted and actual gradient components,=    0.5916648782        0.5916811874    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.374885801       0.7431683275        3.709014130        7.742010693     after     48 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.2420         4.2422         4.2418      0.606981033940E-03 -0.602739055665E-03  -169.519858081     0.872    
 secdiag> predicted and actual gradient components,=    0.6048600448        0.6048762031    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.242160474       0.8721248624        3.128720078        6.953778878     after     49 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.1087         4.1089         4.1085      0.617224847105E-03 -0.613116131461E-03  -169.519858081     0.536    
 secdiag> predicted and actual gradient components,=    0.6151704893        0.6151864866    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.108895439       0.5362629263        3.243329904        6.473524696     after     50 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.0104         4.0106         4.0102      0.624690711192E-03 -0.620680292542E-03  -169.519858081     0.523    
 secdiag> predicted and actual gradient components,=    0.6226855019        0.6227012974    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.010595728       0.5232060819        2.451000243        5.773824172     after     51 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.9193         3.9194         3.9191      0.632418268452E-03 -0.628499009622E-03  -169.519858081     0.597    
 secdiag> predicted and actual gradient components,=    0.6304586390        0.6304741779    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.919433090       0.5968122564        2.325913873        4.833922271     after     52 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8530         3.8532         3.8528      0.636038606302E-03 -0.632185608509E-03  -169.519858081     0.399    
 secdiag> predicted and actual gradient components,=    0.6341121074        0.6341273917    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.853169037       0.3985505610        1.719728703        4.085641985     after     53 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7969         3.7971         3.7967      0.638145068137E-03 -0.634348154847E-03  -169.519858081     0.509    
 secdiag> predicted and actual gradient components,=    0.6362466115        0.6362616348    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.797081480       0.5094289158        1.477122807        3.222254015     after     54 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7508         3.7509         3.7506      0.639699997890E-03 -0.635949247197E-03  -169.519858081     0.340    
 secdiag> predicted and actual gradient components,=    0.6378246225        0.6378393535    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.750916019       0.3397812081        1.230778317        2.726081232     after     55 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7131         3.7133         3.7130      0.639004867736E-03 -0.635291723654E-03  -169.519858081     0.354    
 secdiag> predicted and actual gradient components,=    0.6371482957        0.6371627590    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.713306667       0.3538313167        1.012826444        2.256070410     after     56 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.6808         3.6810         3.6807      0.638599813584E-03 -0.634918969865E-03  -169.519858081     0.234    
 secdiag> predicted and actual gradient components,=    0.6367593917        0.6367735550    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.681003686       0.2335693961       0.8775590525        1.899273647     after     57 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.6565         3.6567         3.6564      0.637851983981E-03 -0.634195466233E-03  -169.519858081     0.271    
 secdiag> predicted and actual gradient components,=    0.6360237251        0.6360375935    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.656675165       0.2706497098       0.6653180675        1.548715679     after     58 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.6326         3.6328         3.6325      0.635367459040E-03 -0.631734813169E-03  -169.519858081     0.192    
 secdiag> predicted and actual gradient components,=    0.6335511361        0.6335647038    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.632800914       0.1917125857       0.6571857806        1.326876224     after     59 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.6151         3.6153         3.6150      0.633544629721E-03 -0.629929496085E-03  -169.519858081     0.165    
 secdiag> predicted and actual gradient components,=    0.6317370629        0.6317503430    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.615286373       0.1647011298       0.4844579123        1.144827481     after     60 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.6049         3.6050         3.6047      0.631055442142E-03 -0.627450545352E-03  -169.519858081     0.501    
 secdiag> predicted and actual gradient components,=    0.6292529937        0.6292659063    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.605047026       0.5006670979       0.2840281200       0.7698620291     after     61 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5903         3.5904         3.5902      0.628987990552E-03 -0.625397690612E-03  -169.519858081     0.314    
 secdiag> predicted and actual gradient components,=    0.6271928406        0.6272055219    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.590448405       0.3139515084       0.4065960358       0.6917790029     after     62 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5791         3.5793         3.5790      0.626896134804E-03 -0.623317008944E-03  -169.519858081     0.203    
 secdiag> predicted and actual gradient components,=    0.6251065719        0.6251190001    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.579272455       0.2030707351       0.3122408300       0.7201064247     after     63 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5697         3.5698         3.5695      0.624510305556E-03 -0.620940616756E-03  -169.519858081     0.166    
 secdiag> predicted and actual gradient components,=    0.6227254612        0.6227376304    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.569833404       0.1662450496       0.2644115354       0.5774779662     after     64 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5614         3.5615         3.5612      0.622460037846E-03 -0.618898648185E-03  -169.519858081     0.107    
 secdiag> predicted and actual gradient components,=    0.6206793430        0.6206912555    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.561532291       0.1071519936       0.2330769998       0.4981048177     after     65 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5527         3.5529         3.5526      0.620341528617E-03 -0.616788801835E-03  -169.519858081     0.164    
 secdiag> predicted and actual gradient components,=    0.6185651652        0.6185767828    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.552867286       0.1643691176       0.2438876708       0.4775331167     after     66 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5461         3.5463         3.5460      0.618414724755E-03 -0.614868585757E-03  -169.519858081     0.114    
 secdiag> predicted and actual gradient components,=    0.6166416553        0.6166530313    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.546277669       0.1138641745       0.1858178531       0.4301587107     after     67 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5396         3.5398         3.5395      0.616966017532E-03 -0.613426403589E-03  -169.519858081     0.161    
 secdiag> predicted and actual gradient components,=    0.6151962106        0.6152073142    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.539750650       0.1606489327       0.1843920698       0.3705525563     after     68 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5334         3.5335         3.5332      0.615318005572E-03 -0.611784626955E-03  -169.519858081     0.143    
 secdiag> predicted and actual gradient components,=    0.6135513163        0.6135621693    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.533513302       0.1430005198       0.1765197210       0.3612372792     after     69 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5273         3.5275         3.5272      0.614215268001E-03 -0.610687950171E-03  -169.519858081     0.977E-01
 secdiag> predicted and actual gradient components,=    0.6124516091        0.6124622059    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.527450637       0.9774125064E-01   0.1718710074       0.3486941146     after     70 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5219         3.5221         3.5218      0.612903409888E-03 -0.609381485987E-03  -169.519858081     0.933E-01
 secdiag> predicted and actual gradient components,=    0.6111424479        0.6111527882    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.522054636       0.9327098276E-01   0.1532060575       0.3253403817     after     71 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5174         3.5176         3.5173      0.612222533420E-03 -0.608705104952E-03  -169.519858081     0.134    
 secdiag> predicted and actual gradient components,=    0.6104638192        0.6104739000    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.517557347       0.1341019147       0.1278526067       0.2812545422     after     72 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5129         3.5130         3.5128      0.611169633373E-03 -0.607656735951E-03  -169.519858081     0.924E-01
 secdiag> predicted and actual gradient components,=    0.6094131847        0.6094230141    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.513024352       0.9243662035E-01   0.1290339712       0.2570515512     after     73 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5098         3.5099         3.5096      0.610515484823E-03 -0.607005721690E-03  -169.519858081     0.994E-01
 secdiag> predicted and actual gradient components,=    0.6087606033        0.6087702072    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.509888386       0.9940023068E-01   0.8934660625E-01   0.2184958649     after     74 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5068         3.5069         3.5066      0.609762951655E-03 -0.606256198637E-03  -169.519858081     0.629E-01
 secdiag> predicted and actual gradient components,=    0.6080095751        0.6080189532    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.506876644       0.6286425510E-01   0.8588103791E-01   0.1753043759     after     75 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5044         3.5045         3.5043      0.609346277997E-03 -0.605841875171E-03  -169.519858081     0.103    
 secdiag> predicted and actual gradient components,=    0.6075940766        0.6076032370    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.504524981       0.1025339229       0.6710362161E-01   0.1530422888     after     76 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5020         3.5021         3.5019      0.608627765558E-03 -0.605125766526E-03  -169.519858081     0.726E-01
 secdiag> predicted and actual gradient components,=    0.6068767660        0.6068857329    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.502119825       0.7256278516E-01   0.6867714793E-01   0.1358268544     after     77 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4999         3.5000         3.4997      0.608381814232E-03 -0.604881945634E-03  -169.519858081     0.598E-01
 secdiag> predicted and actual gradient components,=    0.6066318799        0.6066406507    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.499988348       0.5982830903E-01   0.6089952515E-01   0.1296184971     after     78 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4978         3.4979         3.4977      0.607628212464E-03 -0.604130412285E-03  -169.519858081     0.122    
 secdiag> predicted and actual gradient components,=    0.6058793124        0.6058878875    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.497918859       0.1219646103       0.5916346120E-01   0.1200990166     after     79 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4956         3.4957         3.4955      0.607332750690E-03 -0.603837151829E-03  -169.519858081     0.931E-01
 secdiag> predicted and actual gradient components,=    0.6055849513        0.6055933345    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.495716853       0.9313229258E-01   0.6299154296E-01   0.1221922721     after     80 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4937         3.4938         3.4936      0.607024364115E-03 -0.603530650835E-03  -169.519858081     0.668E-01
 secdiag> predicted and actual gradient components,=    0.6052775075        0.6052857474    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.493830854       0.6683670334E-01   0.5398082914E-01   0.1170063755     after     81 steps, step: 0.0811637481
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4918         3.4919         3.4916      0.606686630135E-03 -0.603194867779E-03  -169.519858081     0.801E-01
 secdiag> predicted and actual gradient components,=    0.6049407490        0.6049488904    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.491880218       0.8006467089E-01   0.5586205312E-01   0.1098730371     after     82 steps, step: 0.0430095699
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4946         3.4947         3.4945      0.604315409760E-03 -0.600820782779E-03  -169.519858081     0.345    
 secdiag> predicted and actual gradient components,=    0.6025680963        0.6025761062    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.494745953       0.3447090271       0.8200123608E-01   0.2618499054E-01 after     83 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4891         3.4893         3.4890      0.605645623040E-03 -0.602156476049E-03  -169.519858081     0.773E-01
 secdiag> predicted and actual gradient components,=    0.6039010495        0.6039091526    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.489265713       0.7725725348E-01   0.1570599826       0.7492995541E-01 after     84 steps, step: 0.0549690883
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4878         3.4879         3.4877      0.605732486548E-03 -0.602244667704E-03  -169.519858081     0.778E-01
 secdiag> predicted and actual gradient components,=    0.6039885771        0.6039967661    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.487938085       0.7781156239E-01   0.3806338470E-01   0.1951831497     after     85 steps, step: 0.0880673463
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4862         3.4863         3.4861      0.605482349670E-03 -0.601996172122E-03  -169.519858081     0.109    
 secdiag> predicted and actual gradient components,=    0.6037392609        0.6037476636    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.486298290       0.1085853823       0.4703541148E-01   0.8511669946E-01 after     86 steps, step: 0.1766626663
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4846         3.4847         3.4845      0.604029901496E-03 -0.600545310704E-03  -169.519858081     0.854E-01
 secdiag> predicted and actual gradient components,=    0.6022876061        0.6022960116    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.484711921       0.8538052466E-01   0.4552369508E-01   0.9258051882E-01 after     87 steps, step: 0.0672408354
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4831         3.4832         3.4830      0.599875563097E-03 -0.596392490138E-03  -169.519858081     0.124    
 secdiag> predicted and actual gradient components,=    0.5981340266        0.5981424055    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.483194814       0.1240593188       0.4355503621E-01   0.8909855915E-01 after     88 steps, step: 0.1162470892
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4822         3.4824         3.4821      0.599710616768E-03 -0.596228383927E-03  -169.519858081     0.840E-01
 secdiag> predicted and actual gradient components,=    0.5979695003        0.5979777701    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.482353962       0.8399769364E-01   0.2414607920E-01   0.6771163224E-01 after     89 steps, step: 0.0699369409
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4815         3.4816         3.4813      0.596865299855E-03 -0.593383836758E-03  -169.519858081     0.766E-01
 secdiag> predicted and actual gradient components,=    0.5951245683        0.5951326906    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.481583953       0.7657930927E-01   0.2211662857E-01   0.4626804807E-01 after     90 steps, step: 0.0236347744
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4809         3.4810         3.4808      0.596409881865E-03 -0.592928964664E-03  -169.519858081     0.495E-01
 secdiag> predicted and actual gradient components,=    0.5946694233        0.5946774994    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.481037819       0.4950263538E-01   0.1568883440E-01   0.3780893281E-01 after     91 steps, step: 0.0312200324
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4800         3.4801         3.4798      0.594205250593E-03 -0.590725298451E-03  -169.519858081     0.592E-01
 secdiag> predicted and actual gradient components,=    0.5924652745        0.5924732433    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.480072169       0.5923416779E-01   0.2774797600E-01   0.4344116373E-01 after     92 steps, step: 0.0255166663
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4784         3.4786         3.4783      0.590662221583E-03 -0.587183781562E-03  -169.519858081     0.870E-01
 secdiag> predicted and actual gradient components,=    0.5889230016        0.5889308413    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.478559333       0.8698475329E-01   0.4349032453E-01   0.7125036821E-01 after     93 steps, step: 0.0162327214
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4783         3.4784         3.4781      0.586615393360E-03 -0.583137128501E-03  -169.519858081     0.157    
 secdiag> predicted and actual gradient components,=    0.5848762609        0.5848839314    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.478383256       0.1573618912       0.5062015524E-02   0.4855454154E-01 after     94 steps, step: 0.0411526472
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4773         3.4774         3.4772      0.586700938243E-03 -0.583223652058E-03  -169.519858081     0.310E-01
 secdiag> predicted and actual gradient components,=    0.5849622952        0.5849699697    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.477404587       0.3095296741E-01   0.2814367062E-01   0.3320711078E-01 after     95 steps, step: 0.0139847031
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4772         3.4773         3.4771      0.587023717031E-03 -0.583546534529E-03  -169.519858081     0.261E-01
 secdiag> predicted and actual gradient components,=    0.5852851258        0.5852928170    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.477301013       0.2605720225E-01   0.2978572390E-02   0.3112308129E-01 after     96 steps, step: 0.0042620172
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4769         3.4770         3.4768      0.587191083639E-03 -0.583714164037E-03  -169.519858081     0.257E-01
 secdiag> predicted and actual gradient components,=    0.5854526238        0.5854603465    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.477038308       0.2567559625E-01   0.7555431205E-02   0.1053422864E-01 after     97 steps, step: 0.0083822047
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4769         3.4771         3.4768      0.585614411392E-03 -0.582137464363E-03  -169.519858081     0.817E-01
 secdiag> predicted and actual gradient components,=    0.5838759379        0.5838836100    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.477065476       0.8173720684E-01   0.7813640787E-03   0.6774008091E-02 after     98 steps, step: 0.0119895288
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4767         3.4768         3.4766      0.585789858377E-03 -0.582313129428E-03  -169.519858081     0.203E-01
 secdiag> predicted and actual gradient components,=    0.5840514939        0.5840591783    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476847512       0.2032899831E-01   0.6269018776E-02   0.5487605713E-02 after     99 steps, step: 0.0028927311
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4767         3.4768         3.4766      0.585352528503E-03 -0.581875840084E-03  -169.519858081     0.112E-01
 secdiag> predicted and actual gradient components,=    0.5836141843        0.5836218535    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476806841       0.1119678609E-01   0.1169794587E-02   0.7438886698E-02 after    100 steps, step: 0.0035825089
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4766         3.4768         3.4765      0.584447742966E-03 -0.580971095900E-03  -169.519858081     0.120E-01
 secdiag> predicted and actual gradient components,=    0.5827094194        0.5827170548    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476765399       0.1204800929E-01   0.1191969477E-02   0.2361778008E-02 after    101 steps, step: 0.0076386427
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4766         3.4767         3.4765      0.583826833889E-03 -0.580350226500E-03  -169.519858081     0.108E-01
 secdiag> predicted and actual gradient components,=    0.5820885302        0.5820961433    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476725618       0.1076662886E-01   0.1144199661E-02   0.2336182777E-02 after    102 steps, step: 0.0040591108
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4767         3.4768         3.4766      0.582112832006E-03 -0.578636106439E-03  -169.519858081     0.712E-01
 secdiag> predicted and actual gradient components,=    0.5803744692        0.5803820094    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476843691       0.7116751168E-01   0.3395988230E-02   0.2251827425E-02 after    103 steps, step: 0.0106585299
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4767         3.4764      0.582489249553E-03 -0.579012715150E-03  -169.519858081     0.763E-02
 secdiag> predicted and actual gradient components,=    0.5807509824        0.5807585454    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476652722       0.7631738685E-02   0.5492914310E-02   0.2096739541E-02 after    104 steps, step: 0.0037530198
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.582630645852E-03 -0.579154119492E-03  -169.519858081     0.574E-02
 secdiag> predicted and actual gradient components,=    0.5808923827        0.5808999514    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476644682       0.5741958339E-02   0.2312548147E-03   0.5724181827E-02 after    105 steps, step: 0.0016864343
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.582530035899E-03 -0.579053520369E-03  -169.519858081     0.112E-01
 secdiag> predicted and actual gradient components,=    0.5807917781        0.5807993398    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476633836       0.1120378180E-01   0.3119556621E-03   0.5432111982E-03 after    106 steps, step: 0.0012205971
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.582335243735E-03 -0.578858728517E-03  -169.519858081     0.140E-01
 secdiag> predicted and actual gradient components,=    0.5805969861        0.5806045421    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476633482       0.1398605232E-01   0.1017482482E-04   0.3221305187E-03 after    107 steps, step: 0.0007201499
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.582333581434E-03 -0.578857074430E-03  -169.519858081     0.354E-02
 secdiag> predicted and actual gradient components,=    0.5805953279        0.5806028828    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476625262       0.3541629077E-02   0.2364516835E-03   0.2466265324E-03 after    108 steps, step: 0.0008075601
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.582256499001E-03 -0.578779993674E-03  -169.519858081     0.297E-02
 secdiag> predicted and actual gradient components,=    0.5805182463        0.5805257976    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476623619       0.2967301490E-02   0.4726510121E-04   0.2837168964E-03 after    109 steps, step: 0.0007601676
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581968667717E-03 -0.578492166852E-03  -169.519858081     0.359E-02
 secdiag> predicted and actual gradient components,=    0.5802304173        0.5802379544    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476619000       0.3590061263E-02   0.1328362945E-03   0.1801014585E-03 after    110 steps, step: 0.0028123677
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581719825419E-03 -0.578243324867E-03  -169.519858081     0.113E-01
 secdiag> predicted and actual gradient components,=    0.5799815751        0.5799891002    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476618693       0.1134264887E-01   0.8837504328E-05   0.1416738106E-03 after    111 steps, step: 0.0023972948
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581730512295E-03 -0.578254016375E-03  -169.519858081     0.342E-02
 secdiag> predicted and actual gradient components,=    0.5799922643        0.5799997882    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476614037       0.3415582408E-02   0.1339322898E-03   0.1427698059E-03 after    112 steps, step: 0.0001356556
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581758953075E-03 -0.578282458719E-03  -169.519858081     0.218E-02
 secdiag> predicted and actual gradient components,=    0.5800207059        0.5800282296    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476612536       0.2175889342E-02   0.4316408378E-04   0.1770964314E-03 after    113 steps, step: 0.0001109689
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581794256306E-03 -0.578317763683E-03  -169.519858081     0.313E-02
 secdiag> predicted and actual gradient components,=    0.5800560100        0.5800635326    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476610738       0.3132883324E-02   0.5173656306E-04   0.9490066917E-04 after    114 steps, step: 0.0001733127
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581831026238E-03 -0.578354536486E-03  -169.519858081     0.378E-02
 secdiag> predicted and actual gradient components,=    0.5800927814        0.5801003022    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476607901       0.3778451945E-02   0.8158715874E-04   0.1333237640E-03 after    115 steps, step: 0.0003239678
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581971367637E-03 -0.578494871064E-03  -169.519858081     0.163E-01
 secdiag> predicted and actual gradient components,=    0.5802331194        0.5802406338    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476614511       0.1634019246E-01   0.1901190079E-03   0.1085320042E-03 after    116 steps, step: 0.0008655641
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581894693710E-03 -0.578418207454E-03  -169.519858081     0.157E-02
 secdiag> predicted and actual gradient components,=    0.5801564506        0.5801639678    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476604274       0.1571082615E-02   0.2944440891E-03   0.1043245214E-03 after    117 steps, step: 0.0002395968
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581887963506E-03 -0.578411477505E-03  -169.519858081     0.104E-02
 secdiag> predicted and actual gradient components,=    0.5801497205        0.5801572378    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476604004       0.1042360273E-02   0.7776239462E-05   0.3022203514E-03 after    118 steps, step: 0.0000366160
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581887075839E-03 -0.578410590208E-03  -169.519858081     0.102E-02
 secdiag> predicted and actual gradient components,=    0.5801488330        0.5801563499    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476603655       0.1021960000E-02   0.1003345004E-04   0.1780969028E-04 after    119 steps, step: 0.0000871535
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581891915743E-03 -0.578415429857E-03  -169.519858081     0.433E-02
 secdiag> predicted and actual gradient components,=    0.5801536728        0.5801611883    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476603814       0.4329537425E-02   0.4572103527E-05   0.5461346052E-05 after    120 steps, step: 0.0001547410
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581896160128E-03 -0.578419675008E-03  -169.519858081     0.113E-02
 secdiag> predicted and actual gradient components,=    0.5801579176        0.5801654332    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476603219       0.1125799810E-02   0.1710625424E-04   0.1253414994E-04 after    121 steps, step: 0.0000330896
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581902021878E-03 -0.578425536816E-03  -169.519858081     0.650E-03
 secdiag> predicted and actual gradient components,=    0.5801637793        0.5801712946    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476603102       0.6503523733E-03   0.3358083866E-05   0.2046433869E-04 after    122 steps, step: 0.0000271456
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581912869876E-03 -0.578436385013E-03  -169.519858081     0.745E-03
 secdiag> predicted and actual gradient components,=    0.5801746274        0.5801821419    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476602963       0.7454286421E-03   0.4017526357E-05   0.7375610358E-05 after    123 steps, step: 0.0000666844
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581919309582E-03 -0.578442824718E-03  -169.519858081     0.852E-03
 secdiag> predicted and actual gradient components,=    0.5801810671        0.5801885806    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476602799       0.8523797564E-03   0.4721802135E-05   0.8739328682E-05 after    124 steps, step: 0.0000618471
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581937111150E-03 -0.578460626116E-03  -169.519858081     0.359E-02
 secdiag> predicted and actual gradient components,=    0.5801988686        0.5802063784    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476602963       0.3593764632E-02   0.4720997185E-05   0.8047273856E-09 after    125 steps, step: 0.0001890746
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581925338111E-03 -0.578448853673E-03  -169.519858081     0.679E-03
 secdiag> predicted and actual gradient components,=    0.5801870959        0.5801946066    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476602493       0.6788677125E-03   0.1351406078E-04   0.8793062955E-05 after    126 steps, step: 0.0000415862
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581920546239E-03 -0.578444061830E-03  -169.519858081     0.513E-03
 secdiag> predicted and actual gradient components,=    0.5801823040        0.5801898148    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476602457       0.5130452387E-03   0.1046630693E-05   0.1456069161E-04 after    127 steps, step: 0.0000102707
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581905155457E-03 -0.578428671105E-03  -169.519858081     0.525E-03
 secdiag> predicted and actual gradient components,=    0.5801669133        0.5801744234    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476602362       0.5248080943E-03   0.2721073302E-05   0.3767704023E-05 after    128 steps, step: 0.0000359577
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581882850241E-03 -0.578406366003E-03  -169.519858081     0.112E-02
 secdiag> predicted and actual gradient components,=    0.5801446081        0.5801521167    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476602249       0.1118826384E-02   0.3257400256E-05   0.5978473647E-05 after    129 steps, step: 0.0000667574
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581857135074E-03 -0.578380650950E-03  -169.519858081     0.855E-03
 secdiag> predicted and actual gradient components,=    0.5801188930        0.5801263996    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476602100       0.8551753813E-03   0.4278400292E-05   0.7535800688E-05 after    130 steps, step: 0.0000817713
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581810787764E-03 -0.578334303839E-03  -169.519858081     0.691E-03
 secdiag> predicted and actual gradient components,=    0.5800725458        0.5800800485    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476601884       0.6909296677E-03   0.6198089387E-05   0.1047648994E-04 after    131 steps, step: 0.0001535008
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581754792080E-03 -0.578278308069E-03  -169.519858081     0.237E-02
 secdiag> predicted and actual gradient components,=    0.5800165501        0.5800240480    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476601976       0.2374222048E-02   0.2628256227E-05   0.3569832997E-05 after    132 steps, step: 0.0001826700
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4765         3.4766         3.4764      0.581773708234E-03 -0.578297224450E-03  -169.519858081     0.474E-03
 secdiag> predicted and actual gradient components,=    0.5800354663        0.5800429658    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.476601734       0.4738338721E-03   0.6952970041E-05   0.4324713631E-05 after    133 steps, step: 0.0000627183
 xmylbfgs> Smallest eigenvalue converged in  133 steps. Eigenvalue=      3.4766017 RMS force=      0.0004738 % changes=    0.69530E-05    0.43247E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0009968056
 beig> Overlap with previous vector=      0.0207033
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.580043E+00    0.347660E+01  0.300000E+00  0.909091E-01    0.967165E+02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.06010900781294026        0.6020354164     after      0 steps
 mylbfgs> Energy and RMS force=    -169.12689230307421440        0.5881895314     after      1 steps, step:  0.95264E-01
 mylbfgs> Energy and RMS force=    -169.17584143487684400        0.4118315025     after      2 steps, step:  0.65765E-01
 mylbfgs> Energy and RMS force=    -169.22961692031304892        0.2096988338     after      3 steps, step:  0.46148E-01
 mylbfgs> Energy and RMS force=    -169.24338523574692772        0.1437168492     after      4 steps, step:  0.21241E-01
 mylbfgs> Energy and RMS force=    -169.25289290923723229        0.1353475910     after      5 steps, step:  0.21832E-01
 mylbfgs> Energy and RMS force=    -169.26135279333209382        0.1059808993     after      6 steps, step:  0.25275E-01
 mylbfgs> Energy and RMS force=    -169.26540294272365372        0.7373455054E-01 after      7 steps, step:  0.15895E-01
 mylbfgs> Energy and RMS force=    -169.26699975583707669        0.4493616804E-01 after      8 steps, step:  0.73480E-02
 mylbfgs> Energy and RMS force=    -169.26767592091843539        0.4397090315E-01 after      9 steps, step:  0.63281E-02
 mylbfgs> Energy and RMS force=    -169.26813922889238029        0.2146113850E-01 after     10 steps, step:  0.40351E-02
 mylbfgs> Energy and RMS force=    -169.26831743223277726        0.1731045918E-01 after     11 steps, step:  0.22999E-02
 mylbfgs> Energy and RMS force=    -169.26843076044684722        0.1180800619E-01 after     12 steps, step:  0.19773E-02
 mylbfgs> Energy and RMS force=    -169.26849711329819570        0.9974854096E-02 after     13 steps, step:  0.18127E-02
 mylbfgs> Energy and RMS force=    -169.26852874904912483        0.6702321730E-02 after     14 steps, step:  0.95341E-03
 mylbfgs> Energy and RMS force=    -169.26854758256999389        0.4571390916E-02 after     15 steps, step:  0.65168E-03
 mylbfgs> Energy and RMS force=    -169.26856024769517717        0.3527599403E-02 after     16 steps, step:  0.64220E-03
 mylbfgs> Energy and RMS force=    -169.26856837348435647        0.3117645415E-02 after     17 steps, step:  0.65435E-03
 mylbfgs> Energy and RMS force=    -169.26857332267800871        0.2865097140E-02 after     18 steps, step:  0.66484E-03
 mylbfgs> Energy and RMS force=    -169.26857608941679700        0.1920198782E-02 after     19 steps, step:  0.28680E-03
 mylbfgs> Energy and RMS force=    -169.26857754979130277        0.1348997877E-02 after     20 steps, step:  0.18638E-03
 bfgsts> RMS grad=    0.1183979142     subspace grad=    0.1348997877E-02 unscaled EF step length=    0.1624395442    

 BFGSTS> Beginning of optimization cycle    9.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     14.745         14.745         14.745      0.127146039353E-02 -0.125671550899E-02  -169.268577550      7.13    
 secdiag> predicted and actual gradient components,=     1.264087951         1.264069697    
 xmylbfgs> Eigenvalue and RMS=     14.74491503         7.125692715     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.7994         9.7995         9.7994      0.126243595290E-02 -0.125263650580E-02  -169.268577550      4.07    
 secdiag> predicted and actual gradient components,=     1.257536229         1.257523331    
 xmylbfgs> Eigenvalue, RMS, % change=    9.799479624        4.074784265        50.46630637     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.2100         7.2101         7.2100      0.124225889337E-02 -0.123504886739E-02  -169.268577550      3.23    
 secdiag> predicted and actual gradient components,=     1.238653880         1.238647827    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.210051912        3.225786955        35.91413409        104.5049774     after      2 steps, step: 0.1113087590
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.9390         5.9390         5.9389      0.121730123232E-02 -0.121136227182E-02  -169.268577550      3.23    
 secdiag> predicted and actual gradient components,=     1.214331752         1.214329979    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.938980213        3.233670602        21.40218780        65.00273231     after      3 steps, step: 0.1032164040
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.1247         5.1247         5.1247      0.120654160037E-02 -0.120141688927E-02  -169.268577550      1.78    
 secdiag> predicted and actual gradient components,=     1.203979245         1.203978087    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.124728219        1.775850654        15.88868638        40.69140068     after      4 steps, step: 0.0522235747
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.5917         4.5918         4.5917      0.119632391974E-02 -0.119173218312E-02  -169.268577550      1.64    
 secdiag> predicted and actual gradient components,=     1.194028051         1.194027018    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.591752023        1.638237656        11.60725129        29.34017743     after      5 steps, step: 0.0532118274
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.9854         3.9854         3.9854      0.117249684237E-02 -0.116851141857E-02  -169.268577550      1.95    
 secdiag> predicted and actual gradient components,=     1.170504130         1.170503855    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.985437761        1.948402714        15.21324125        28.58633169     after      6 steps, step: 0.0865436004
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.3534         3.3534         3.3534      0.112007382057E-02 -0.111672042840E-02  -169.268577550      2.35    
 secdiag> predicted and actual gradient components,=     1.118397124         1.118397922    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.353405918        2.348884021        18.84746014        36.92801097     after      7 steps, step: 0.1440040842
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8860         2.8860         2.8860      0.109599567722E-02 -0.109310966687E-02  -169.268577550      1.15    
 secdiag> predicted and actual gradient components,=     1.094552672         1.094553880    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.886024297        1.145601098        16.19465299        38.09439391     after      8 steps, step: 0.0645339063
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6045         2.6045         2.6044      0.108023147740E-02 -0.107762702586E-02  -169.268577550     0.981    
 secdiag> predicted and actual gradient components,=     1.078929252         1.078930826    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.604465687       0.9808317432        10.81060931        28.75600296     after      9 steps, step: 0.0534164902
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3963         2.3964         2.3963      0.106612649014E-02 -0.106373014657E-02  -169.268577550      1.16    
 secdiag> predicted and actual gradient components,=     1.064928318         1.064929756    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.396357195        1.160132915        8.684368620        20.43381109     after     10 steps, step: 0.0558015253
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2172         2.2172         2.2172      0.103885699158E-02 -0.103663981039E-02  -169.268577550     0.983    
 secdiag> predicted and actual gradient components,=     1.037748401         1.037749541    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.217193805       0.9828068724        8.080637326        17.46675828     after     11 steps, step: 0.0752018738
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0984         2.0985         2.0984      0.102969297569E-02 -0.102759453617E-02  -169.268577550     0.735    
 secdiag> predicted and actual gradient components,=     1.028643756         1.028644805    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.098452005       0.7350806392        5.658542578        14.19642621     after     12 steps, step: 0.0312396705
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9773         1.9773         1.9773      0.101664751605E-02 -0.101467018021E-02  -169.268577550     0.615    
 secdiag> predicted and actual gradient components,=     1.015658848         1.015659784    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.977348252       0.6151240452        6.124553539        12.12965659     after     13 steps, step: 0.0445719501
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.8902         1.8902         1.8902      0.100275729685E-02 -0.100086708352E-02  -169.268577550     0.790    
 secdiag> predicted and actual gradient components,=     1.001812190         1.001813349    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.890226019       0.7895230644        4.609090766        11.01593054     after     14 steps, step: 0.0469174021
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.8303         1.8303         1.8303      0.992367947447E-03 -0.990537621931E-03  -169.268577550     0.546    
 secdiag> predicted and actual gradient components,=    0.9914527847        0.9914540561    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.830338412       0.5459780927        3.271941764        8.031839295     after     15 steps, step: 0.0333588677
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7956         1.7956         1.7956      0.990997678429E-03 -0.989202106410E-03  -169.268577550     0.408    
 secdiag> predicted and actual gradient components,=    0.9900998924        0.9901011983    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.795584925       0.4082750669        1.935496702        5.270766791     after     16 steps, step: 0.0124433043
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7527         1.7527         1.7527      0.986274354091E-03 -0.984521653550E-03  -169.268577550     0.301    
 secdiag> predicted and actual gradient components,=    0.9853980038        0.9853993188    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.752713473       0.3013881973        2.446004589        4.428843629     after     17 steps, step: 0.0290084483
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7429         1.7429         1.7429      0.980604039540E-03 -0.978861167681E-03  -169.268577550     0.638    
 secdiag> predicted and actual gradient components,=    0.9797326036        0.9797339064    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.742884677       0.6379373649       0.5639384365        3.023736986     after     18 steps, step: 0.0243528845
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7253         1.7253         1.7253      0.980288390025E-03 -0.978563057458E-03  -169.268577550     0.238    
 secdiag> predicted and actual gradient components,=    0.9794257237        0.9794269868    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.725345463       0.2381492189        1.016562450        1.586233673     after     19 steps, step: 0.0041875694
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7178         1.7178         1.7178      0.978994956057E-03 -0.977277145353E-03  -169.268577550     0.184    
 secdiag> predicted and actual gradient components,=    0.9781360507        0.9781372876    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.717823491       0.1838672783       0.4378780480        1.458891802     after     20 steps, step: 0.0058763540
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7102         1.7102         1.7101      0.976363105735E-03 -0.974652946013E-03  -169.268577550     0.206    
 secdiag> predicted and actual gradient components,=    0.9755080259        0.9755092577    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.710172593       0.2063462677       0.4473757578       0.8872127660     after     21 steps, step: 0.0097658080
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7017         1.7017         1.7017      0.971943233679E-03 -0.970241566222E-03  -169.268577550     0.260    
 secdiag> predicted and actual gradient components,=    0.9710924000        0.9710936660    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.701680277       0.2598618711       0.4990547262       0.9486631338     after     22 steps, step: 0.0157638466
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7016         1.7017         1.7016      0.968152545170E-03 -0.966450904372E-03  -169.268577550     0.361    
 secdiag> predicted and actual gradient components,=    0.9673017248        0.9673030025    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.701653414       0.3609005500       0.1578675805E-02   0.5006412804     after     23 steps, step: 0.0135671727
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6965         1.6965         1.6965      0.969859570830E-03 -0.968163040085E-03  -169.268577550     0.102    
 secdiag> predicted and actual gradient components,=    0.9690113055        0.9690125797    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.696543333       0.1016647436       0.3012054203       0.3027888511     after     24 steps, step: 0.0060715661
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6955         1.6955         1.6955      0.969871201505E-03 -0.968175703463E-03  -169.268577550     0.826E-01
 secdiag> predicted and actual gradient components,=    0.9690234525        0.9690247204    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.695510742       0.8257833440E-01   0.6090147184E-01   0.3622903306     after     25 steps, step: 0.0012558286
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6926         1.6926         1.6926      0.968732743871E-03 -0.967040154478E-03  -169.268577550     0.928E-01
 secdiag> predicted and actual gradient components,=    0.9678864492        0.9678876839    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.692602035       0.9281578673E-01   0.1718482694       0.2328543993     after     26 steps, step: 0.0065631049
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6907         1.6908         1.6907      0.966975342834E-03 -0.965284599488E-03  -169.268577550     0.112    
 secdiag> predicted and actual gradient components,=    0.9661299712        0.9661311775    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.690756031       0.1118172005       0.1091821771       0.2812180742     after     27 steps, step: 0.0070119092
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6896         1.6896         1.6896      0.964456093953E-03 -0.962766508422E-03  -169.268577550     0.990E-01
 secdiag> predicted and actual gradient components,=    0.9636113012        0.9636124705    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.689598243       0.9896905387E-01   0.6852445080E-01   0.1777814444     after     28 steps, step: 0.0094836290
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6888         1.6888         1.6888      0.964464638912E-03 -0.962775819289E-03  -169.268577550     0.426E-01
 secdiag> predicted and actual gradient components,=    0.9636202291        0.9636214090    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.688832091       0.4256723322E-01   0.4536579325E-01   0.1139213307     after     29 steps, step: 0.0013847835
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6884         1.6885         1.6884      0.964199379581E-03 -0.962510937313E-03  -169.268577550     0.350E-01
 secdiag> predicted and actual gradient components,=    0.9633551584        0.9633563443    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.688454821       0.3499638754E-01   0.2234407104E-01   0.6772000086E-01 after     30 steps, step: 0.0015529980
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6881         1.6881         1.6881      0.963754357031E-03 -0.962066237605E-03  -169.268577550     0.349E-01
 secdiag> predicted and actual gradient components,=    0.9629102973        0.9629114762    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.688131968       0.3488000064E-01   0.1912485362E-01   0.4147319794E-01 after     31 steps, step: 0.0023370368
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6881         1.6881         1.6881      0.963097182449E-03 -0.961409052081E-03  -169.268577550     0.857E-01
 secdiag> predicted and actual gradient components,=    0.9622531173        0.9622542797    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.688143025       0.8566056917E-01   0.6549517497E-03   0.1846977662E-01 after     32 steps, step: 0.0040283475
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6878         1.6878         1.6878      0.963229367301E-03 -0.961541549401E-03  -169.268577550     0.201E-01
 secdiag> predicted and actual gradient components,=    0.9623854584        0.9623866168    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687830494       0.2005199170E-01   0.1851671029E-01   0.1786163726E-01 after     33 steps, step: 0.0008688708
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6878         1.6878         1.6878      0.963245584444E-03 -0.961557812445E-03  -169.268577550     0.153E-01
 secdiag> predicted and actual gradient components,=    0.9624016984        0.9624028531    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687784607       0.1530674215E-01   0.2718800724E-02   0.2123601444E-01 after     34 steps, step: 0.0003254017
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6877         1.6877         1.6877      0.963170284422E-03 -0.961482592658E-03  -169.268577550     0.174E-01
 secdiag> predicted and actual gradient components,=    0.9623264385        0.9623275822    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687704311       0.1736085734E-01   0.4757694956E-02   0.7476625032E-02 after     35 steps, step: 0.0012363002
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6877         1.6877         1.6877      0.963068530126E-03 -0.961380811901E-03  -169.268577550     0.510E-01
 secdiag> predicted and actual gradient components,=    0.9622246710        0.9622258102    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687730707       0.5098449277E-01   0.1564024171E-02   0.3193596373E-02 after     36 steps, step: 0.0014669579
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6876         1.6876         1.6876      0.963067491455E-03 -0.961379861394E-03  -169.268577550     0.124E-01
 secdiag> predicted and actual gradient components,=    0.9622236764        0.9622248162    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687642544       0.1235898486E-01   0.5224061973E-02   0.3659956097E-02 after     37 steps, step: 0.0003759171
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6876         1.6876         1.6876      0.963042737567E-03 -0.961355122911E-03  -169.268577550     0.815E-02
 secdiag> predicted and actual gradient components,=    0.9621989302        0.9622000706    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687627180       0.8151051445E-02   0.9104070445E-03   0.6134516578E-02 after     38 steps, step: 0.0002177672
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6876         1.6876         1.6876      0.962988645654E-03 -0.961301054247E-03  -169.268577550     0.811E-02
 secdiag> predicted and actual gradient components,=    0.9621448500        0.9621459915    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687603939       0.8111058228E-02   0.1377144385E-02   0.2287563967E-02 after     39 steps, step: 0.0006254156
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6876         1.6876         1.6876      0.962981550771E-03 -0.961293982385E-03  -169.268577550     0.849E-02
 secdiag> predicted and actual gradient components,=    0.9621377666        0.9621389082    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687581019       0.8491092432E-02   0.1358149379E-02   0.2735312468E-02 after     40 steps, step: 0.0006191581
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6876         1.6876         1.6876      0.962993320996E-03 -0.961305739168E-03  -169.268577550     0.300E-01
 secdiag> predicted and actual gradient components,=    0.9621495301        0.9621506728    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687594420       0.2997709599E-01   0.7941020019E-03   0.5640365921E-03 after     41 steps, step: 0.0013944204
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6876         1.6875      0.963014747100E-03 -0.961327202731E-03  -169.268577550     0.501E-02
 secdiag> predicted and actual gradient components,=    0.9621709749        0.9621721177    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687556950       0.5005568528E-02   0.2220374061E-02   0.1426254427E-02 after     42 steps, step: 0.0004768057
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6876         1.6875      0.963029960047E-03 -0.961342418492E-03  -169.268577550     0.420E-02
 secdiag> predicted and actual gradient components,=    0.9621861893        0.9621873323    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687554049       0.4196675306E-02   0.1719301179E-03   0.2392307997E-02 after     43 steps, step: 0.0001070156
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963095003641E-03 -0.961407469930E-03  -169.268577550     0.738E-02
 secdiag> predicted and actual gradient components,=    0.9622512368        0.9622523831    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687546285       0.7375405239E-02   0.4600602928E-03   0.6319912017E-03 after     44 steps, step: 0.0004315624
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963151079816E-03 -0.961463547696E-03  -169.268577550     0.104E-01
 secdiag> predicted and actual gradient components,=    0.9623073138        0.9623084627    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687544696       0.1042320923E-01   0.9416086384E-04   0.5542215898E-03 after     45 steps, step: 0.0003944793
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963137875942E-03 -0.961450347802E-03  -169.268577550     0.362E-02
 secdiag> predicted and actual gradient components,=    0.9622941119        0.9622952604    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687540650       0.3621747902E-02   0.2397589804E-03   0.3339200700E-03 after     46 steps, step: 0.0001050186
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963145962942E-03 -0.961458436052E-03  -169.268577550     0.249E-02
 secdiag> predicted and actual gradient components,=    0.9623021995        0.9623033483    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687539380       0.2486043861E-02   0.7525767748E-04   0.3150168383E-03 after     47 steps, step: 0.0000736168
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963179048512E-03 -0.961491523412E-03  -169.268577550     0.240E-02
 secdiag> predicted and actual gradient components,=    0.9623352860        0.9623364356    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687537602       0.2404635649E-02   0.1053883032E-03   0.1806460600E-03 after     48 steps, step: 0.0001849263
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963235950280E-03 -0.961548427114E-03  -169.268577550     0.282E-02
 secdiag> predicted and actual gradient components,=    0.9623921887        0.9623933382    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687535644       0.2820512862E-02   0.1159796093E-03   0.2213680348E-03 after     49 steps, step: 0.0001913705
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963347381941E-03 -0.961659859797E-03  -169.268577550     0.490E-02
 secdiag> predicted and actual gradient components,=    0.9625036209        0.9625047704    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687534653       0.4898383028E-02   0.5872172584E-04   0.1747014033E-03 after     50 steps, step: 0.0003472567
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963348728078E-03 -0.961661207469E-03  -169.268577550     0.177E-02
 secdiag> predicted and actual gradient components,=    0.9625049678        0.9625061169    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687533152       0.1773387692E-02   0.8899804809E-04   0.1477198262E-03 after     51 steps, step: 0.0000779479
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963362743505E-03 -0.961675223635E-03  -169.268577550     0.168E-02
 secdiag> predicted and actual gradient components,=    0.9625189836        0.9625201325    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687532512       0.1681203148E-02   0.3792575895E-04   0.1269238408E-03 after     52 steps, step: 0.0000702395
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963404570513E-03 -0.961717051240E-03  -169.268577550     0.165E-02
 secdiag> predicted and actual gradient components,=    0.9625608109        0.9625619598    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687531702       0.1646703509E-02   0.4798916962E-04   0.8591494676E-04 after     53 steps, step: 0.0001242458
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963454060354E-03 -0.961766541423E-03  -169.268577550     0.430E-02
 secdiag> predicted and actual gradient components,=    0.9626103009        0.9626114503    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687531573       0.4300679324E-02   0.7653005659E-05   0.5564217895E-04 after     54 steps, step: 0.0001629031
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963468159483E-03 -0.961780641177E-03  -169.268577550     0.103E-02
 secdiag> predicted and actual gradient components,=    0.9626244003        0.9626255498    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687530869       0.1026543468E-02   0.4167445128E-04   0.4932746013E-04 after     55 steps, step: 0.0000465879
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963468942729E-03 -0.961781424536E-03  -169.268577550     0.726E-03
 secdiag> predicted and actual gradient components,=    0.9626251836        0.9626263332    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687530758       0.7262159963E-03   0.6594206762E-05   0.4826866079E-04 after     56 steps, step: 0.0000162100
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963482357889E-03 -0.961794839867E-03  -169.268577550     0.836E-03
 secdiag> predicted and actual gradient components,=    0.9626385989        0.9626397488    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687530582       0.8361351883E-03   0.1042520044E-04   0.1701940788E-04 after     57 steps, step: 0.0000522306
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963501956704E-03 -0.961814438710E-03  -169.268577550     0.178E-02
 secdiag> predicted and actual gradient components,=    0.9626581977        0.9626593478    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687530510       0.1784617485E-02   0.4256811290E-05   0.1468201217E-04 after     58 steps, step: 0.0000641554
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963507396222E-03 -0.961819878427E-03  -169.268577550     0.583E-03
 secdiag> predicted and actual gradient components,=    0.9626636373        0.9626647874    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687530386       0.5832601492E-03   0.7377972835E-05   0.1163478444E-04 after     59 steps, step: 0.0000168514
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6875         1.6875         1.6875      0.963513091648E-03 -0.961825573881E-03  -169.268577550     0.360E-03
 secdiag> predicted and actual gradient components,=    0.9626693328        0.9626704827    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.687530349       0.3597600823E-03   0.2151877146E-05   0.9529850140E-05 after     60 steps, step: 0.0000153120
 xmylbfgs> Smallest eigenvalue converged in   60 steps. Eigenvalue=      1.6875303 RMS force=      0.0003598 % changes=    0.21519E-05    0.95299E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0006443035
 beig> Overlap with previous vector=      0.7616700
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.962670E+00    0.168753E+01  0.300000E+00  0.909091E-01    0.967165E+02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.87476456610028208        0.4427886927     after      0 steps
 mylbfgs> Energy and RMS force=    -168.89636251616312279        0.4635959245     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.96661049306698033        0.2085065359     after      2 steps, step:  0.60681E-01
 mylbfgs> Energy and RMS force=    -168.97680705496051701        0.1249981393     after      3 steps, step:  0.23274E-01
 mylbfgs> Energy and RMS force=    -168.98434921963453803        0.6551792625E-01 after      4 steps, step:  0.17281E-01
 mylbfgs> Energy and RMS force=    -168.98801578195838147        0.5199877633E-01 after      5 steps, step:  0.20627E-01
 mylbfgs> Energy and RMS force=    -168.98926409594034226        0.3577381354E-01 after      6 steps, step:  0.10011E-01
 mylbfgs> Energy and RMS force=    -168.98974979629153381        0.2114075575E-01 after      7 steps, step:  0.52329E-02
 mylbfgs> Energy and RMS force=    -168.98996493495198479        0.1668826400E-01 after      8 steps, step:  0.35176E-02
 mylbfgs> Energy and RMS force=    -168.99010496176441620        0.1365604423E-01 after      9 steps, step:  0.32033E-02
 mylbfgs> Energy and RMS force=    -168.99021500876051505        0.1218533833E-01 after     10 steps, step:  0.44977E-02
 mylbfgs> Energy and RMS force=    -168.99027325600431482        0.9363408017E-02 after     11 steps, step:  0.22114E-02
 mylbfgs> Energy and RMS force=    -168.99031943369698183        0.7313038495E-02 after     12 steps, step:  0.21173E-02
 mylbfgs> Energy and RMS force=    -168.99036135695041594        0.6756705550E-02 after     13 steps, step:  0.29065E-02
 mylbfgs> Energy and RMS force=    -168.99039620375410209        0.6928656173E-02 after     14 steps, step:  0.32538E-02
 mylbfgs> Energy and RMS force=    -168.99042947380587520        0.5818976656E-02 after     15 steps, step:  0.36024E-02
 mylbfgs> Energy and RMS force=    -168.99045094109618503        0.5502051860E-02 after     16 steps, step:  0.31395E-02
 mylbfgs> Energy and RMS force=    -168.99046063948662777        0.4054448848E-02 after     17 steps, step:  0.17364E-02
 mylbfgs> Energy and RMS force=    -168.99046547974572263        0.2279768319E-02 after     18 steps, step:  0.34659E-03
 mylbfgs> Energy and RMS force=    -168.99046905628910054        0.1701472540E-02 after     19 steps, step:  0.60607E-03
 mylbfgs> Energy and RMS force=    -168.99047141291643470        0.1662349475E-02 after     20 steps, step:  0.62142E-03
 bfgsts> RMS grad=    0.5933301211E-01 subspace grad=    0.1662349475E-02 unscaled EF step length=    0.4532619521    

 BFGSTS> Beginning of optimization cycle   10.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.7318         6.7319         6.7318      0.636636057379E-03 -0.629904211735E-03  -168.990471413      5.61    
 secdiag> predicted and actual gradient components,=    0.6332701346        0.6332557248    
 xmylbfgs> Eigenvalue and RMS=     6.731900168         5.611042109     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1504         3.1504         3.1503      0.631706457852E-03 -0.628556085587E-03  -168.990471413      3.52    
 secdiag> predicted and actual gradient components,=    0.6301312717        0.6301195681    
 xmylbfgs> Eigenvalue, RMS, % change=    3.150440991        3.521133888        113.6812017     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.4788         1.4789         1.4788      0.624151235172E-03 -0.622672399231E-03  -168.990471413      2.69    
 secdiag> predicted and actual gradient components,=    0.6234118172        0.6234026786    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.478906238        2.685822220        113.0250661        355.1945212     after      2 steps, step: 0.0904105831
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.53012        0.53019        0.53006      0.615756358030E-03 -0.615226234572E-03  -168.990471413      2.44    
 secdiag> predicted and actual gradient components,=    0.6154912963        0.6154844415    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5301890418        2.436096576        178.9394200        494.2108838     after      3 steps, step: 0.0785528409
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.27349       -0.27343       -0.27355      0.607264220463E-03 -0.607537709669E-03  -168.990471413      1.88    
 secdiag> predicted and actual gradient components,=    0.6074009651        0.6073957852    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2734285141        1.877557164        293.9040789        640.8749131     after      4 steps, step: 0.0708421056
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.0916        -1.0916        -1.0917      0.591699242847E-03 -0.592790871423E-03  -168.990471413      1.89    
 secdiag> predicted and actual gradient components,=    0.5922450571        0.5922417744    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.091573784        1.886689298        74.95098196        148.5710677     after      5 steps, step: 0.1098924290
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.6441        -1.6440        -1.6441      0.572304189660E-03 -0.573948256658E-03  -168.990471413      2.16    
 secdiag> predicted and actual gradient components,=    0.5731262232        0.5731245382    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.644015892        2.162819563        33.60320975        83.36825603     after      6 steps, step: 0.1103200344
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.0848        -2.0847        -2.0848      0.565755937544E-03 -0.567840708214E-03  -168.990471413      1.34    
 secdiag> predicted and actual gradient components,=    0.5667983229        0.5667968710    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.084720663        1.338987389        21.13975165        47.63932631     after      7 steps, step: 0.0480226111
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.5160        -2.5160        -2.5160      0.556033480905E-03 -0.558549482264E-03  -168.990471413      1.16    
 secdiag> predicted and actual gradient components,=    0.5572914816        0.5572902261    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.515953406        1.162451966        17.13993358        34.65634583     after      8 steps, step: 0.0725915263
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.7754        -2.7754        -2.7755      0.542099661430E-03 -0.544875088906E-03  -168.990471413      1.65    
 secdiag> predicted and actual gradient components,=    0.5434873752        0.5434866919    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.775383091        1.652581765        9.347527038        24.88530069     after      9 steps, step: 0.0804292157
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.0224        -3.0224        -3.0225      0.527846057480E-03 -0.530868465802E-03  -168.990471413      1.06    
 secdiag> predicted and actual gradient components,=    0.5293572616        0.5293571971    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.022366586        1.059413210        8.171857668        16.75551810     after     10 steps, step: 0.0664768499
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1968        -3.1967        -3.1968      0.519276200947E-03 -0.522472956249E-03  -168.990471413     0.878    
 secdiag> predicted and actual gradient components,=    0.5208745786        0.5208749054    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.196714868       0.8779688621        5.453982902        13.18014885     after     11 steps, step: 0.0409562930
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.4049        -3.4049        -3.4050      0.501981824300E-03 -0.505386752508E-03  -168.990471413     0.995    
 secdiag> predicted and actual gradient components,=    0.5036842884        0.5036853587    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.404890015       0.9946585920        6.114005017        11.23453113     after     12 steps, step: 0.0813800274
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.5122        -3.5122        -3.5123      0.485856379896E-03 -0.489368617281E-03  -168.990471413      1.59    
 secdiag> predicted and actual gradient components,=    0.4876124986        0.4876137568    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.512201185        1.589733069        3.055382212        8.982581008     after     13 steps, step: 0.0784345390
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6213        -3.6212        -3.6213      0.486102817888E-03 -0.489724069865E-03  -168.990471413     0.639    
 secdiag> predicted and actual gradient components,=    0.4879134439        0.4879146093    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.621215809       0.6385284149        3.010442607        5.973844292     after     14 steps, step: 0.0110218828
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6721        -3.6720        -3.6721      0.485718891582E-03 -0.489390966720E-03  -168.990471413     0.465    
 secdiag> predicted and actual gradient components,=    0.4875549292        0.4875559831    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.672039256       0.4645387131        1.384066014        4.352842109     after     15 steps, step: 0.0151476404
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7128        -3.7128        -3.7128      0.482973883379E-03 -0.486686678812E-03  -168.990471413     0.449    
 secdiag> predicted and actual gradient components,=    0.4848302811        0.4848312887    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.712760045       0.4490685251        1.096779454        2.465665317     after     16 steps, step: 0.0214916592
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7615        -3.7615        -3.7616      0.478494230606E-03 -0.482255757561E-03  -168.990471413     0.475    
 secdiag> predicted and actual gradient components,=    0.4803749941        0.4803759777    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.761492234       0.4753554540        1.295554675        2.378124751     after     17 steps, step: 0.0361836118
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7534        -3.7534        -3.7535      0.473257405645E-03 -0.477010844435E-03  -168.990471413     0.997    
 secdiag> predicted and actual gradient components,=    0.4751341250        0.4751352664    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753404297       0.9974669994       0.2154827094        1.082863662     after     18 steps, step: 0.0378511529
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7945        -3.7945        -3.7945      0.475332703360E-03 -0.479127196570E-03  -168.990471413     0.282    
 secdiag> predicted and actual gradient components,=    0.4772299500        0.4772310341    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.794458497       0.2823767806        1.081951484       0.8688001930     after     19 steps, step: 0.0134213334
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8030        -3.8030        -3.8031      0.475466880715E-03 -0.479269924057E-03  -168.990471413     0.213    
 secdiag> predicted and actual gradient components,=    0.4773684024        0.4773694909    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.803008553       0.2130948141       0.2248234732        1.304342476     after     20 steps, step: 0.0040451670
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8236        -3.8236        -3.8236      0.474162812623E-03 -0.477986410516E-03  -168.990471413     0.288    
 secdiag> predicted and actual gradient components,=    0.4760746116        0.4760757566    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.823562691       0.2883109533       0.5375651039       0.7611800046     after     21 steps, step: 0.0196245378
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8337        -3.8336        -3.8337      0.472405650925E-03 -0.476239318203E-03  -168.990471413     0.474    
 secdiag> predicted and actual gradient components,=    0.4743224846        0.4743236289    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.833631759       0.4735772414       0.2626508787       0.7988040631     after     22 steps, step: 0.0211512855
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8442        -3.8442        -3.8442      0.471441704434E-03 -0.475285890730E-03  -168.990471413     0.197    
 secdiag> predicted and actual gradient components,=    0.4733637976        0.4733649730    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.844150751       0.1968705134       0.2736363002       0.5355684708     after     23 steps, step: 0.0082583957
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8498        -3.8497        -3.8498      0.470386155541E-03 -0.474235909650E-03  -168.990471413     0.149    
 secdiag> predicted and actual gradient components,=    0.4723110326        0.4723122240    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.849718635       0.1486089031       0.1446309323       0.4178714698     after     24 steps, step: 0.0082437206
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8543        -3.8542        -3.8543      0.469190565951E-03 -0.473044834877E-03  -168.990471413     0.164    
 secdiag> predicted and actual gradient components,=    0.4711177004        0.4711189058    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.854233491       0.1638711865       0.1171401834       0.2616016947     after     25 steps, step: 0.0089886017
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8593        -3.8592        -3.8593      0.467105410422E-03 -0.470964684638E-03  -168.990471413     0.241    
 secdiag> predicted and actual gradient components,=    0.4690350475        0.4690363329    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.859238503       0.2413392995       0.1296891006       0.2466773659     after     26 steps, step: 0.0146604077
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8628        -3.8628        -3.8629      0.465939278740E-03 -0.469802104874E-03  -168.990471413     0.138    
 secdiag> predicted and actual gradient components,=    0.4678706918        0.4678719905    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.862790289       0.1379610817       0.9194871678E-01   0.2215185699     after     27 steps, step: 0.0083751363
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8643        -3.8642        -3.8643      0.466019997788E-03 -0.469884274338E-03  -168.990471413     0.850E-01
 secdiag> predicted and actual gradient components,=    0.4679521361        0.4679534318    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.864240672       0.8503491962E-01   0.3753345964E-01   0.1294476649     after     28 steps, step: 0.0017497658
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8661        -3.8661        -3.8662      0.465813368123E-03 -0.469679500952E-03  -168.990471413     0.786E-01
 secdiag> predicted and actual gradient components,=    0.4677464345        0.4677477392    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.866096819       0.7861811128E-01   0.4801087000E-01   0.8552630950E-01 after     29 steps, step: 0.0040697401
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8677        -3.8677        -3.8677      0.465263353675E-03 -0.469131063682E-03  -168.990471413     0.528E-01
 secdiag> predicted and actual gradient components,=    0.4671972087        0.4671985241    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.867673899       0.5283159784E-01   0.4077593225E-01   0.8876722538E-01 after     30 steps, step: 0.0056628053
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8678        -3.8677        -3.8678      0.464351085157E-03 -0.468218867240E-03  -168.990471413     0.150    
 secdiag> predicted and actual gradient components,=    0.4662849762        0.4662862999    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.867745823       0.1500161229       0.1859589775E-02   0.4263476376E-01 after     31 steps, step: 0.0081729268
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8687        -3.8687        -3.8688      0.464391514356E-03 -0.468260255218E-03  -168.990471413     0.293E-01
 secdiag> predicted and actual gradient components,=    0.4663258848        0.4663272086    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.868704551       0.2931658715E-01   0.2478162987E-01   0.2664075881E-01 after     32 steps, step: 0.0012445991
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8688        -3.8688        -3.8689      0.464419458183E-03 -0.468288296247E-03  -168.990471413     0.239E-01
 secdiag> predicted and actual gradient components,=    0.4663538772        0.4663552009    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.868801688       0.2394542417E-01   0.2510779466E-02   0.2729178712E-01 after     33 steps, step: 0.0006159030
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8690        -3.8690        -3.8691      0.464273197736E-03 -0.468142216278E-03  -168.990471413     0.412E-01
 secdiag> predicted and actual gradient components,=    0.4662077070        0.4662090327    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.868982153       0.4123932560E-01   0.4664403838E-02   0.7175066191E-02 after     34 steps, step: 0.0019114722
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8691        -3.8691        -3.8691      0.464106159825E-03 -0.467975266645E-03  -168.990471413     0.403E-01
 secdiag> predicted and actual gradient components,=    0.4660407132        0.4660420443    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869070359       0.4031429651E-01   0.2279780484E-02   0.6944077984E-02 after     35 steps, step: 0.0019657050
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8692        -3.8691        -3.8692      0.464100717636E-03 -0.467969897073E-03  -168.990471413     0.153E-01
 secdiag> predicted and actual gradient components,=    0.4660353074        0.4660366379    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869142867       0.1526328141E-01   0.1873996902E-02   0.4153734664E-02 after     36 steps, step: 0.0004208123
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8692        -3.8692        -3.8692      0.464069325432E-03 -0.467938532665E-03  -168.990471413     0.106E-01
 secdiag> predicted and actual gradient components,=    0.4660039290        0.4660052600    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869170742       0.1064396166E-01   0.7204495462E-03   0.2594432947E-02 after     37 steps, step: 0.0004838961
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8692        -3.8692        -3.8693      0.464039457825E-03 -0.467908692400E-03  -168.990471413     0.875E-02
 secdiag> predicted and actual gradient components,=    0.4659740751        0.4659754065    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869198096       0.8745845159E-02   0.7069475751E-03   0.1427392028E-02 after     38 steps, step: 0.0006379187
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8692        -3.8693      0.464099861148E-03 -0.467969134604E-03  -168.990471413     0.141E-01
 secdiag> predicted and actual gradient components,=    0.4660344979        0.4660358271    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869236918       0.1408212093E-01   0.1003374381E-02   0.1710314863E-02 after     39 steps, step: 0.0008574094
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8692        -3.8693      0.464190851631E-03 -0.468060126934E-03  -168.990471413     0.224E-01
 secdiag> predicted and actual gradient components,=    0.4661254893        0.4661268145    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869238812       0.2235959242E-01   0.4892876625E-04   0.1052302657E-02 after     40 steps, step: 0.0010742190
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8693      0.464191627373E-03 -0.468060928597E-03  -168.990471413     0.550E-02
 secdiag> predicted and actual gradient components,=    0.4661262780        0.4661276038    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869264687       0.5502436686E-02   0.6687444673E-03   0.7176729063E-03 after     41 steps, step: 0.0004657871
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8693      0.464212183630E-03 -0.468081488890E-03  -168.990471413     0.458E-02
 secdiag> predicted and actual gradient components,=    0.4661468363        0.4661481616    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869268757       0.4576447752E-02   0.1051923393E-03   0.7739361030E-03 after     42 steps, step: 0.0001490175
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464291861334E-03 -0.468161175604E-03  -168.990471413     0.471E-02
 secdiag> predicted and actual gradient components,=    0.4662265185        0.4662278415    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869277844       0.4712490355E-02   0.2348461606E-03   0.3400382528E-03 after     43 steps, step: 0.0004753981
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8693      0.464361323310E-03 -0.468230636386E-03  -168.990471413     0.128E-01
 secdiag> predicted and actual gradient components,=    0.4662959798        0.4662973019    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869276475       0.1276509608E-01   0.3538668228E-04   0.1994595614E-03 after     44 steps, step: 0.0004159663
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464359198247E-03 -0.468228518429E-03  -168.990471413     0.317E-02
 secdiag> predicted and actual gradient components,=    0.4662938583        0.4662951798    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869283602       0.3167664992E-02   0.1841860417E-03   0.1487994246E-03 after     45 steps, step: 0.0001158130
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464365021116E-03 -0.468234342520E-03  -168.990471413     0.221E-02
 secdiag> predicted and actual gradient components,=    0.4662996818        0.4663010031    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869284879       0.2205754002E-02   0.3301019656E-04   0.2171961774E-03 after     46 steps, step: 0.0000667492
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464390649967E-03 -0.468259973474E-03  -168.990471413     0.288E-02
 secdiag> predicted and actual gradient components,=    0.4663253117        0.4663266324    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869286984       0.2876794812E-02   0.5440540483E-04   0.8741558342E-04 after     47 steps, step: 0.0001897882
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464424704148E-03 -0.468294028650E-03  -168.990471413     0.660E-02
 secdiag> predicted and actual gradient components,=    0.4663593664        0.4663606859    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869287941       0.6604160337E-02   0.2474520653E-04   0.7915059789E-04 after     48 steps, step: 0.0002350574
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464436779197E-03 -0.468306105461E-03  -168.990471413     0.261E-02
 secdiag> predicted and actual gradient components,=    0.4663714423        0.4663727618    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869289754       0.2613822054E-02   0.4683653347E-04   0.7158172840E-04 after     49 steps, step: 0.0000790834
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464451432663E-03 -0.468320759950E-03  -168.990471413     0.162E-02
 secdiag> predicted and actual gradient components,=    0.4663860963        0.4663874155    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869290759       0.1622362864E-02   0.2598933348E-04   0.7282585478E-04 after     50 steps, step: 0.0000949142
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464465242999E-03 -0.468334570940E-03  -168.990471413     0.172E-02
 secdiag> predicted and actual gradient components,=    0.4663999070        0.4664012260    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869291340       0.1715168953E-02   0.1501743396E-04   0.4100676354E-04 after     51 steps, step: 0.0000888469
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464486125168E-03 -0.468355453620E-03  -168.990471413     0.208E-02
 secdiag> predicted and actual gradient components,=    0.4664207894        0.4664221085    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869291932       0.2083386664E-02   0.1528962448E-04   0.3030705615E-04 after     52 steps, step: 0.0001228140
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464504554969E-03 -0.468373883450E-03  -168.990471413     0.228E-02
 secdiag> predicted and actual gradient components,=    0.4664392192        0.4664405381    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869292061       0.2283526637E-02   0.3323082418E-05   0.1861270639E-04 after     53 steps, step: 0.0000929227
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464500098872E-03 -0.468369427722E-03  -168.990471413     0.718E-03
 secdiag> predicted and actual gradient components,=    0.4664347633        0.4664360822    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869292293       0.7179471542E-03   0.5999099071E-05   0.9322181289E-05 after     54 steps, step: 0.0000338191
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464502214385E-03 -0.468371543235E-03  -168.990471413     0.609E-03
 secdiag> predicted and actual gradient components,=    0.4664368788        0.4664381977    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869292356       0.6085336193E-03   0.1639882121E-05   0.7638981093E-05 after     55 steps, step: 0.0000105784
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464516235979E-03 -0.468385565085E-03  -168.990471413     0.866E-03
 secdiag> predicted and actual gradient components,=    0.4664509005        0.4664522193    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869292531       0.8656475856E-03   0.4508019870E-05   0.6147901917E-05 after     56 steps, step: 0.0000492495
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464536866730E-03 -0.468406195893E-03  -168.990471413     0.982E-03
 secdiag> predicted and actual gradient components,=    0.4664715313        0.4664728498    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869292690       0.9823498276E-03   0.4116654164E-05   0.8624673849E-05 after     57 steps, step: 0.0000661615
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464574625454E-03 -0.468443954759E-03  -168.990471413     0.146E-02
 secdiag> predicted and actual gradient components,=    0.4665092901        0.4665106079    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869292763       0.1459258743E-02   0.1878763150E-05   0.5995417237E-05 after     58 steps, step: 0.0001193311
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8693        -3.8693        -3.8694      0.464570961213E-03 -0.468440290632E-03  -168.990471413     0.424E-03
 secdiag> predicted and actual gradient components,=    0.4665056259        0.4665069437    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.869292880       0.4240680505E-03   0.3036548787E-05   0.4915311880E-05 after     59 steps, step: 0.0000189428
 xmylbfgs> Smallest eigenvalue converged in   59 steps. Eigenvalue=     -3.8692929 RMS force=      0.0004241 % changes=    0.30365E-05    0.49153E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0013380003
 beig> Overlap with previous vector=      0.7358762
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.466507E+00   -0.386929E+01  0.909091E-01  0.100000E+00    0.660440E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.96377696461456708        0.6142583047E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.97695141553748499        0.1305215702     after      1 steps, step:  0.10000    
 energy increase:    -168.976951415537     to     -168.973502494783     decreasing step to  0.25952349E-02
 mylbfgs> Energy and RMS force=    -168.97856859946637087        0.1134541638     after      2 steps, step:  0.25952E-02
 mylbfgs> Energy and RMS force=    -168.98202804258477272        0.4736226331E-01 after      3 steps, step:  0.12105E-01
 mylbfgs> Energy and RMS force=    -168.98247339391792821        0.2823758168E-01 after      4 steps, step:  0.78422E-02
 mylbfgs> Energy and RMS force=    -168.98275708297475717        0.1203592555E-01 after      5 steps, step:  0.52085E-02
 mylbfgs> Energy and RMS force=    -168.98280486606185491        0.7218269957E-02 after      6 steps, step:  0.12247E-02
 mylbfgs> Energy and RMS force=    -168.98284008118096722        0.4292096340E-02 after      7 steps, step:  0.14637E-02
 mylbfgs> Energy and RMS force=    -168.98285459906043116        0.2955189388E-02 after      8 steps, step:  0.11424E-02
 mylbfgs> Energy and RMS force=    -168.98285836563590578        0.2470078458E-02 after      9 steps, step:  0.46474E-03
 mylbfgs> Energy and RMS force=    -168.98286042877961677        0.1205226230E-02 after     10 steps, step:  0.32421E-03
 mylbfgs> Energy and RMS force=    -168.98286129673917344        0.6435367908E-03 after     11 steps, step:  0.29785E-03
 mylbfgs> Energy and RMS force=    -168.98286146569802213        0.4125723448E-03 after     12 steps, step:  0.74882E-04
 mylbfgs> Energy and RMS force=    -168.98286155069339998        0.1911163111E-03 after     13 steps, step:  0.68177E-04
 mylbfgs> Energy and RMS force=    -168.98286156793429313        0.1084300469E-03 after     14 steps, step:  0.27506E-04
 mylbfgs> Energy and RMS force=    -168.98286157415947173        0.5815768176E-04 after     15 steps, step:  0.13627E-04
 mylbfgs> Energy and RMS force=    -168.98286157599073931        0.4323620742E-04 after     16 steps, step:  0.79958E-05
 mylbfgs> Energy and RMS force=    -168.98286157703407184        0.3423913727E-04 after     17 steps, step:  0.59729E-05
 mylbfgs> Energy and RMS force=    -168.98286157840593091        0.3239481299E-04 after     18 steps, step:  0.88533E-05
 mylbfgs> Energy and RMS force=    -168.98286157998904855        0.3949850175E-04 after     19 steps, step:  0.12204E-04
 mylbfgs> Energy and RMS force=    -168.98286158223208986        0.5574646212E-04 after     20 steps, step:  0.21028E-04
 bfgsts> RMS grad=    0.1097797109E-01 subspace grad=    0.5574646212E-04 unscaled EF step length=    0.1188630456    

 BFGSTS> Beginning of optimization cycle   11.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.6219        -2.6219        -2.6219      0.115906450361E-03 -0.118528357149E-03  -168.982861582      2.23    
 secdiag> predicted and actual gradient components,=    0.1172174038        0.1172113133    
 xmylbfgs> Eigenvalue and RMS=    -2.621866004         2.234535905     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.9146        -1.9146        -1.9147      0.115683584852E-03 -0.117598197363E-03  -168.982861582      5.61    
 secdiag> predicted and actual gradient components,=    0.1166408911        0.1166377984    
 xmylbfgs> Eigenvalue, RMS, % change=   -1.914572796        5.611385254        36.94261245     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.3205        -3.3204        -3.3205      0.115378568808E-03 -0.118699047192E-03  -168.982861582      1.12    
 secdiag> predicted and actual gradient components,=    0.1170388080        0.1170344136    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.320438137        1.118264159        42.33975407        21.03855287     after      2 steps, step: 0.0508284386
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.4357        -3.4356        -3.4357      0.115278053670E-03 -0.118713735475E-03  -168.982861582     0.809    
 secdiag> predicted and actual gradient components,=    0.1169958946        0.1169916120    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.435642030       0.8087018348        3.353198368        44.27321649     after      3 steps, step: 0.0117945859
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7054        -3.7054        -3.7054      0.114627576977E-03 -0.118332969237E-03  -168.982861582     0.907    
 secdiag> predicted and actual gradient components,=    0.1164802731        0.1164769221    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.705354193       0.9074504963        7.278984651        10.38810422     after      4 steps, step: 0.0573846934
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7918        -3.7918        -3.7919      0.114094566698E-03 -0.117886398954E-03  -168.982861582      1.38    
 secdiag> predicted and actual gradient components,=    0.1159904828        0.1159877438    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.791795404        1.375763739        2.279690807        9.392737113     after      5 steps, step: 0.0407205464
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8784        -3.8783        -3.8784      0.113860664499E-03 -0.117739019316E-03  -168.982861582     0.649    
 secdiag> predicted and actual gradient components,=    0.1157998419        0.1157973386    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.878318007       0.6489756570        2.230931096        4.459763571     after      6 steps, step: 0.0146663825
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.9360        -3.9359        -3.9360      0.113571308020E-03 -0.117507289588E-03  -168.982861582     0.464    
 secdiag> predicted and actual gradient components,=    0.1155392988        0.1155370627    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.935944934       0.4642288985        1.464119254        3.662386858     after      7 steps, step: 0.0206745166
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.9747        -3.9747        -3.9747      0.113310850878E-03 -0.117285549209E-03  -168.982861582     0.488    
 secdiag> predicted and actual gradient components,=    0.1152982000        0.1152961393    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.974661789       0.4880376519       0.9740917997        2.423949188     after      8 steps, step: 0.0186950409
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.0336        -4.0335        -4.0336      0.112711715929E-03 -0.116745277751E-03  -168.982861582     0.596    
 secdiag> predicted and actual gradient components,=    0.1147284968        0.1147267284    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.033525192       0.5956025218        1.459353792        2.419230146     after      9 steps, step: 0.0391312721
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.0404        -4.0404        -4.0405      0.111951869684E-03 -0.115992319508E-03  -168.982861582     0.794    
 secdiag> predicted and actual gradient components,=    0.1139720946        0.1139706261    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.040413355       0.7943801754       0.1704816468        1.627347508     after     10 steps, step: 0.0414794818
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.0724        -4.0724        -4.0725      0.112245548024E-03 -0.116317991683E-03  -168.982861582     0.214    
 secdiag> predicted and actual gradient components,=    0.1142817699        0.1142801525    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.072407169       0.2140081141       0.7856241593       0.9547664611     after     11 steps, step: 0.0148923251
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.0789        -4.0789        -4.0790      0.112283583888E-03 -0.116362514632E-03  -168.982861582     0.179    
 secdiag> predicted and actual gradient components,=    0.1143230493        0.1143214008    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.078894262       0.1786316189       0.1590404783       0.9434151772     after     12 steps, step: 0.0043597825
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.0925        -4.0925        -4.0926      0.112196179600E-03 -0.116288710956E-03  -168.982861582     0.200    
 secdiag> predicted and actual gradient components,=    0.1142424453        0.1142407670    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.092494775       0.2002795318       0.3323281610       0.4908401030     after     13 steps, step: 0.0138160858
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.0949        -4.0948        -4.0949      0.112045139645E-03 -0.116140005872E-03  -168.982861582     0.533    
 secdiag> predicted and actual gradient components,=    0.1140925728        0.1140908620    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.094829530       0.5331422366       0.5701714254E-01   0.3891558195     after     14 steps, step: 0.0200191722
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1074        -4.1073        -4.1074      0.111968052124E-03 -0.116075434590E-03  -168.982861582     0.164    
 secdiag> predicted and actual gradient components,=    0.1140217434        0.1140200296    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.107345748       0.1636470163       0.3047276404       0.3615710359     after     15 steps, step: 0.0048747009
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1114        -4.1113        -4.1114      0.111881542011E-03 -0.115992901073E-03  -168.982861582     0.111    
 secdiag> predicted and actual gradient components,=    0.1139372215        0.1139355098    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.111322253       0.1112506457       0.9672085340E-01   0.4011537586     after     16 steps, step: 0.0051652917
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1156        -4.1156        -4.1157      0.111725494719E-03 -0.115841129343E-03  -168.982861582     0.133    
 secdiag> predicted and actual gradient components,=    0.1137833120        0.1137816065    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.115597609       0.1333573080       0.1038817572       0.2005021353     after     17 steps, step: 0.0099189213
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1160        -4.1160        -4.1161      0.111507404881E-03 -0.115623449290E-03  -168.982861582     0.371    
 secdiag> predicted and actual gradient components,=    0.1135654271        0.1135637176    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.116007286       0.3710173885       0.9953274823E-02   0.1138246924     after     18 steps, step: 0.0138976795
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1208        -4.1208        -4.1208      0.111501788382E-03 -0.115622578704E-03  -168.982861582     0.105    
 secdiag> predicted and actual gradient components,=    0.1135621835        0.1135604921    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.120753150       0.1051194895       0.1151698246       0.1251116362     after     19 steps, step: 0.0020914970
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1220        -4.1219        -4.1220      0.111492709095E-03 -0.115614690941E-03  -168.982861582     0.618E-01
 secdiag> predicted and actual gradient components,=    0.1135537000        0.1135520177    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.121944633       0.6179277587E-01   0.2890585178E-01   0.1440423856     after     20 steps, step: 0.0019490893
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1230        -4.1230        -4.1231      0.111460085833E-03 -0.115583112205E-03  -168.982861582     0.642E-01
 secdiag> predicted and actual gradient components,=    0.1135215990        0.1135199257    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.122989137       0.6423276393E-01   0.2533364382E-01   0.5423217270E-01 after     21 steps, step: 0.0036612800
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1241        -4.1240        -4.1241      0.111435570915E-03 -0.115559649970E-03  -168.982861582     0.619E-01
 secdiag> predicted and actual gradient components,=    0.1134976104        0.1134959451    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.124041749       0.6193488409E-01   0.2552380593E-01   0.5085098363E-01 after     22 steps, step: 0.0039209079
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1240        -4.1240        -4.1240      0.111408224626E-03 -0.115532236578E-03  -168.982861582     0.149    
 secdiag> predicted and actual gradient components,=    0.1134702306        0.1134685570    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.123974631       0.1485317864       0.1627508298E-02   0.2389671303E-01 after     23 steps, step: 0.0061241741
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1249        -4.1249        -4.1250      0.111419495624E-03 -0.115544438813E-03  -168.982861582     0.351E-01
 secdiag> predicted and actual gradient components,=    0.1134819672        0.1134802972    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.124905798       0.3509255673E-01   0.2257425891E-01   0.2094711801E-01 after     24 steps, step: 0.0016568794
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1251        -4.1250        -4.1251      0.111424283290E-03 -0.115549349715E-03  -168.982861582     0.263E-01
 secdiag> predicted and actual gradient components,=    0.1134868165        0.1134851468    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125029088       0.2629184622E-01   0.2988812141E-02   0.2556239635E-01 after     25 steps, step: 0.0005262584
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1253        -4.1253        -4.1253      0.111429600139E-03 -0.115554899537E-03  -168.982861582     0.323E-01
 secdiag> predicted and actual gradient components,=    0.1134922498        0.1134905777    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125262107       0.3229004602E-01   0.5648592411E-02   0.8637235727E-02 after     26 steps, step: 0.0020414085
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1253        -4.1253        -4.1253      0.111426756860E-03 -0.115552044832E-03  -168.982861582     0.674E-01
 secdiag> predicted and actual gradient components,=    0.1134894008        0.1134877347    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125250645       0.6741409091E-01   0.2778445015E-03   0.5370763604E-02 after     27 steps, step: 0.0021146299
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1254        -4.1254        -4.1255      0.111425375110E-03 -0.115550815650E-03  -168.982861582     0.184E-01
 secdiag> predicted and actual gradient components,=    0.1134880954        0.1134864252    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125403174       0.1836862554E-01   0.3697313960E-02   0.3419479731E-02 after     28 steps, step: 0.0005581905
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1255        -4.1254        -4.1255      0.111422701593E-03 -0.115548175444E-03  -168.982861582     0.119E-01
 secdiag> predicted and actual gradient components,=    0.1134854385        0.1134837673    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125436431       0.1194742913E-01   0.8061516657E-03   0.4503435820E-02 after     29 steps, step: 0.0003983977
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1255        -4.1255        -4.1256      0.111417151118E-03 -0.115542668937E-03  -168.982861582     0.110E-01
 secdiag> predicted and actual gradient components,=    0.1134799100        0.1134782370    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125480463       0.1102994286E-01   0.1067317021E-02   0.1873460082E-02 after     30 steps, step: 0.0009921331
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111413494608E-03 -0.115539051592E-03  -168.982861582     0.909E-02
 secdiag> predicted and actual gradient components,=    0.1134762731        0.1134745961    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125519572       0.9086539211E-02   0.9479573354E-03   0.2015264238E-02 after     31 steps, step: 0.0007477072
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1255        -4.1255        -4.1255      0.111408662178E-03 -0.115534172409E-03  -168.982861582     0.409E-01
 secdiag> predicted and actual gradient components,=    0.1134714173        0.1134697376    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125472909       0.4090688654E-01   0.1131093977E-02   0.1831259190E-03 after     32 steps, step: 0.0010841149
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111411207740E-03 -0.115536783937E-03  -168.982861582     0.460E-02
 secdiag> predicted and actual gradient components,=    0.1134739958        0.1134723166    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125538677       0.4602174284E-02   0.1594182518E-02   0.4631065732E-03 after     33 steps, step: 0.0005473035
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111411326486E-03 -0.115536904531E-03  -168.982861582     0.370E-02
 secdiag> predicted and actual gradient components,=    0.1134741155        0.1134724364    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125540601       0.3704190043E-02   0.4663040512E-04   0.1640812180E-02 after     34 steps, step: 0.0000736726
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111410635270E-03 -0.115536218317E-03  -168.982861582     0.391E-02
 secdiag> predicted and actual gradient components,=    0.1134734268        0.1134717487    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125545654       0.3913160065E-02   0.1224726473E-03   0.1691029953E-03 after     35 steps, step: 0.0003302602
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111409464438E-03 -0.115535042283E-03  -168.982861582     0.139E-01
 secdiag> predicted and actual gradient components,=    0.1134722534        0.1134705744    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125540454       0.1391520755E-01   0.1260423896E-03   0.3569587953E-05 after     36 steps, step: 0.0002444759
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111409910318E-03 -0.115535494814E-03  -168.982861582     0.185E-02
 secdiag> predicted and actual gradient components,=    0.1134727026        0.1134710242    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125547067       0.1850909755E-02   0.1603105496E-03   0.3426836204E-04 after     37 steps, step: 0.0001516187
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111409626754E-03 -0.115535211506E-03  -168.982861582     0.147E-02
 secdiag> predicted and actual gradient components,=    0.1134724191        0.1134707408    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125547394       0.1472080518E-02   0.7928663027E-05   0.1682391999E-03 after     38 steps, step: 0.0000271598
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111407922532E-03 -0.115533508449E-03  -168.982861582     0.136E-02
 secdiag> predicted and actual gradient components,=    0.1134707155        0.1134690373    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125548444       0.1364702718E-02   0.2544354788E-04   0.3337220889E-04 after     39 steps, step: 0.0001470257
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111406476748E-03 -0.115532063262E-03  -168.982861582     0.169E-02
 secdiag> predicted and actual gradient components,=    0.1134692700        0.1134675923    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125549092       0.1685170711E-02   0.1569305352E-04   0.4113659741E-04 after     40 steps, step: 0.0001099323
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111403921892E-03 -0.115529508349E-03  -168.982861582     0.358E-02
 secdiag> predicted and actual gradient components,=    0.1134667151        0.1134650382    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125548993       0.3577227935E-02   0.2396706030E-05   0.1329634786E-04 after     41 steps, step: 0.0001893644
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111404764596E-03 -0.115530351593E-03  -168.982861582     0.654E-03
 secdiag> predicted and actual gradient components,=    0.1134675581        0.1134658810    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125549577       0.6538572968E-03   0.1416623893E-04   0.1176953324E-04 after     42 steps, step: 0.0000712844
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.1256        -4.1255        -4.1256      0.111404839117E-03 -0.115530426200E-03  -168.982861582     0.500E-03
 secdiag> predicted and actual gradient components,=    0.1134676327        0.1134659556    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.125549614       0.4999180846E-03   0.8936521392E-06   0.1505989095E-04 after     43 steps, step: 0.0000128287
 xmylbfgs> Smallest eigenvalue converged in   43 steps. Eigenvalue=     -4.1255496 RMS force=      0.0004999 % changes=    0.89365E-06    0.15060E-04
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007517142
 beig> Overlap with previous vector=      0.9679157
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.113466E+00   -0.412555E+01  0.274825E-01  0.110000E+00    0.474955E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.98125560381393484        0.4695432651E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -168.98129374504799216        0.9463927206E-02 after      1 steps, step:  0.71761E-02
 mylbfgs> Energy and RMS force=    -168.98132523579175768        0.4874712728E-02 after      2 steps, step:  0.18885E-02
 mylbfgs> Energy and RMS force=    -168.98133077750514985        0.1035702007E-02 after      3 steps, step:  0.55033E-03
 mylbfgs> Energy and RMS force=    -168.98133112762485553        0.4278893593E-03 after      4 steps, step:  0.12381E-03
 mylbfgs> Energy and RMS force=    -168.98133122532325956        0.2659111604E-03 after      5 steps, step:  0.53551E-04
 mylbfgs> Energy and RMS force=    -168.98133127452680924        0.1282288893E-03 after      6 steps, step:  0.44645E-04
 mylbfgs> Energy and RMS force=    -168.98133128216841214        0.6894497621E-04 after      7 steps, step:  0.19928E-04
 mylbfgs> Energy and RMS force=    -168.98133128335888387        0.2870126666E-04 after      8 steps, step:  0.64930E-05
 mylbfgs> Energy and RMS force=    -168.98133128355837584        0.9271603953E-05 after      9 steps, step:  0.22347E-05
 mylbfgs> Energy and RMS force=    -168.98133128358699651        0.4762093384E-05 after     10 steps, step:  0.66064E-06
 mylbfgs> Energy and RMS force=    -168.98133128359876309        0.2158070008E-05 after     11 steps, step:  0.56911E-06
 mylbfgs> Energy and RMS force=    -168.98133128360075261        0.9136770088E-06 after     12 steps, step:  0.24302E-06
 mylbfgs> Energy and RMS force=    -168.98133128360095156        0.3519985284E-06 after     13 steps, step:  0.74595E-07
 mylbfgs> Energy and RMS force=    -168.98133128360095156        0.1619536012E-06 after     14 steps, step:  0.28069E-07
 mylbfgs> Energy and RMS force=    -168.98133128360103683        0.8615202024E-07 after     15 steps, step:  0.20641E-07
 mylbfgs> Energy and RMS force=    -168.98133128360106525        0.7022585651E-07 after     16 steps, step:  0.18876E-07
 mylbfgs> Energy and RMS force=    -168.98133128360097999        0.8056859286E-07 after     17 steps, step:  0.28173E-07
 mylbfgs> Energy and RMS force=    -168.98133128360097999        0.1141948657E-06 after     18 steps, step:  0.61167E-07
 mylbfgs> Energy and RMS force=    -168.98133128360106525        0.1943668033E-06 after     19 steps, step:  0.18135E-06
 mylbfgs> Energy and RMS force=    -168.98133128360109367        0.3217222166E-06 after     20 steps, step:  0.47008E-06
 bfgsts> RMS grad=    0.3775356205E-03 subspace grad=    0.3217222166E-06 unscaled EF step length=    0.2748246100E-01

 BFGSTS> Beginning of optimization cycle   12.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7365        -3.7365        -3.7366      0.216659981334E-05 -0.590312291138E-05  -168.981331284     0.478    
 secdiag> predicted and actual gradient components,=    0.4034861362E-02    0.4030975904E-02
 xmylbfgs> Eigenvalue and RMS=    -3.736481882        0.4783871962     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.6890        -1.6889        -1.6890      0.316611073004E-05 -0.485506086534E-05  -168.981331284      5.82    
 secdiag> predicted and actual gradient components,=    0.4010585798E-02    0.4010976364E-02
 eigenvalue increased from       -3.7364818816 to       -1.6889122917 decreasing step to      0.01000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7618        -3.7618        -3.7619      0.215330709352E-05 -0.591511727066E-05  -168.981331284     0.392    
 secdiag> predicted and actual gradient components,=    0.4034212182E-02    0.4030774916E-02
 xmylbfgs> Eigenvalue, RMS, % change=   -3.761768988       0.3924600542       0.6722131739     after      1 steps, step: 0.0100000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7747        -3.7747        -3.7747      0.214646345853E-05 -0.592115614495E-05  -168.981331284     0.221    
 secdiag> predicted and actual gradient components,=    0.4033809802E-02    0.4030542497E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.774651645       0.2211153553       0.3412939317        1.011212883     after      2 steps, step: 0.0061823415
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7819        -3.7818        -3.7819      0.214239372553E-05 -0.592427392121E-05  -168.981331284     0.179    
 secdiag> predicted and actual gradient components,=    0.4033333823E-02    0.4030211360E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.781839230       0.1791790833       0.1900552684       0.5307005530     after      3 steps, step: 0.0060102403
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7876        -3.7876        -3.7877      0.213880184674E-05 -0.592642021502E-05  -168.981331284     0.200    
 secdiag> predicted and actual gradient components,=    0.4032611031E-02    0.4029645959E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.787577497       0.2003474666       0.1515023019       0.3412696323     after      4 steps, step: 0.0077813361
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7921        -3.7921        -3.7921      0.213593537524E-05 -0.592802879851E-05  -168.981331284     0.131    
 secdiag> predicted and actual gradient components,=    0.4031982087E-02    0.4029114515E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.792052656       0.1308843698       0.1180141474       0.2693376552     after      5 steps, step: 0.0065424480
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7946        -3.7945        -3.7946      0.213442604036E-05 -0.592899402818E-05  -168.981331284     0.910E-01
 secdiag> predicted and actual gradient components,=    0.4031710034E-02    0.4028864598E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.794527316       0.9101087789E-01   0.6521655779E-01   0.1831537404     after      6 steps, step: 0.0039146607
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7964        -3.7963        -3.7964      0.213311059838E-05 -0.592950033251E-05  -168.981331284     0.971E-01
 secdiag> predicted and actual gradient components,=    0.4031305465E-02    0.4028479696E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.796349264       0.9714949655E-01   0.4799211948E-01   0.1131773785     after      7 steps, step: 0.0053409135
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7976        -3.7976        -3.7976      0.213214622136E-05 -0.592974194547E-05  -168.981331284     0.880E-01
 secdiag> predicted and actual gradient components,=    0.4030944083E-02    0.4028151479E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.797555237       0.8796851148E-01   0.3175655424E-01   0.7973343308E-01 after      8 steps, step: 0.0041999051
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7983        -3.7982        -3.7983      0.213172785379E-05 -0.593000581262E-05  -168.981331284     0.490E-01
 secdiag> predicted and actual gradient components,=    0.4030866833E-02    0.4028083355E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.798237597       0.4895148662E-01   0.1796517992E-01   0.4971602903E-01 after      9 steps, step: 0.0013965182
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7988        -3.7988        -3.7989      0.213128782889E-05 -0.593011299088E-05  -168.981331284     0.443E-01
 secdiag> predicted and actual gradient components,=    0.4030700410E-02    0.4027936066E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.798784839       0.4430117038E-01   0.1440570934E-01   0.3236830124E-01 after     10 steps, step: 0.0024030485
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7991        -3.7991        -3.7992      0.213097811752E-05 -0.593010506122E-05  -168.981331284     0.632E-01
 secdiag> predicted and actual gradient components,=    0.4030541589E-02    0.4027785330E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799086643       0.6317293827E-01   0.7944105234E-02   0.2234867016E-01 after     11 steps, step: 0.0022372790
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7994        -3.7994        -3.7995      0.213073153077E-05 -0.593016201833E-05  -168.981331284     0.368E-01
 secdiag> predicted and actual gradient components,=    0.4030446775E-02    0.4027692341E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799390234       0.3681768879E-01   0.7990529574E-02   0.1593400003E-01 after     12 steps, step: 0.0014517037
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7997        -3.7997        -3.7997      0.213047806596E-05 -0.593017560391E-05  -168.981331284     0.264E-01
 secdiag> predicted and actual gradient components,=    0.4030326835E-02    0.4027570576E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799657385       0.2642191138E-01   0.7030927770E-02   0.1502089554E-01 after     13 steps, step: 0.0020353095
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7998        -3.7998        -3.7999      0.213032484453E-05 -0.593013984940E-05  -168.981331284     0.328E-01
 secdiag> predicted and actual gradient components,=    0.4030232347E-02    0.4027476747E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799774878       0.3282477291E-01   0.3092098184E-02   0.1012280855E-01 after     14 steps, step: 0.0014437459
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7999        -3.7999        -3.8000      0.213021237983E-05 -0.593012632066E-05  -168.981331284     0.174E-01
 secdiag> predicted and actual gradient components,=    0.4030169350E-02    0.4027416153E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799873839       0.1737970455E-01   0.2604316057E-02   0.5696333713E-02 after     15 steps, step: 0.0009787019
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.7999        -3.8000      0.213015752593E-05 -0.593011554884E-05  -168.981331284     0.123E-01
 secdiag> predicted and actual gradient components,=    0.4030136537E-02    0.4027386547E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799917926       0.1227919468E-01   0.1160217405E-02   0.3764503245E-02 after     16 steps, step: 0.0006350496
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.7999        -3.8000      0.213013541384E-05 -0.593011543515E-05  -168.981331284     0.101E-01
 secdiag> predicted and actual gradient components,=    0.4030125424E-02    0.4027376282E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799939894       0.1012633052E-01   0.5781178432E-03   0.1738328540E-02 after     17 steps, step: 0.0004045097
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.8000        -3.8000      0.213011941241E-05 -0.593011830574E-05  -168.981331284     0.878E-02
 secdiag> predicted and actual gradient components,=    0.4030118859E-02    0.4027369138E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799958807       0.8776173857E-02   0.4977112597E-03   0.1075826226E-02 after     18 steps, step: 0.0003477727
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.8000        -3.8001      0.213008735273E-05 -0.593010139482E-05  -168.981331284     0.137E-01
 secdiag> predicted and actual gradient components,=    0.4030094374E-02    0.4027345189E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799973924       0.1373268819E-01   0.3978192001E-03   0.8955284799E-03 after     19 steps, step: 0.0007339330
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.8000        -3.8001      0.213007965044E-05 -0.593010543071E-05  -168.981331284     0.771E-02
 secdiag> predicted and actual gradient components,=    0.4030092541E-02    0.4027341917E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799985745       0.7709813983E-02   0.3110817812E-03   0.7088997438E-03 after     20 steps, step: 0.0002390929
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.8000        -3.8001      0.213007632510E-05 -0.593010750549E-05  -168.981331284     0.550E-02
 secdiag> predicted and actual gradient components,=    0.4030091915E-02    0.4027341250E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799991082       0.5496931864E-02   0.1404499770E-03   0.4515313213E-03 after     21 steps, step: 0.0001107327
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.8000        -3.8001      0.213006023841E-05 -0.593009994532E-05  -168.981331284     0.433E-02
 secdiag> predicted and actual gradient components,=    0.4030080092E-02    0.4027329979E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.799999671       0.4333874002E-02   0.2260229726E-03   0.3664726322E-03 after     22 steps, step: 0.0003452781
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.8000        -3.8001      0.213003852423E-05 -0.593008019223E-05  -168.981331284     0.111E-01
 secdiag> predicted and actual gradient components,=    0.4030059358E-02    0.4027309433E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800001572       0.1105631589E-01   0.5001935327E-04   0.2760422128E-03 after     23 steps, step: 0.0005248007
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.8000        -3.8001      0.213003630734E-05 -0.593008303440E-05  -168.981331284     0.374E-02
 secdiag> predicted and actual gradient components,=    0.4030059671E-02    0.4027309593E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800006642       0.3736606519E-02   0.1334286634E-03   0.1834479499E-03 after     24 steps, step: 0.0000730689
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.8000        -3.8001      0.213003272620E-05 -0.593008093119E-05  -168.981331284     0.256E-02
 secdiag> predicted and actual gradient components,=    0.4030056829E-02    0.4027306520E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800008163       0.2561864037E-02   0.4001539956E-04   0.1734440096E-03 after     25 steps, step: 0.0000890161
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8000        -3.8000        -3.8001      0.213002687133E-05 -0.593007644056E-05  -168.981331284     0.285E-02
 secdiag> predicted and actual gradient components,=    0.4030051656E-02    0.4027300965E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800009585       0.2848679378E-02   0.3742492770E-04   0.7744031228E-04 after     26 steps, step: 0.0001484998
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213002044802E-05 -0.593007186467E-05  -168.981331284     0.470E-02
 secdiag> predicted and actual gradient components,=    0.4030046156E-02    0.4027294548E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800011477       0.4698448102E-02   0.4978613827E-04   0.8721104734E-04 after     27 steps, step: 0.0002027633
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213001317206E-05 -0.593006632243E-05  -168.981331284     0.247E-02
 secdiag> predicted and actual gradient components,=    0.4030039747E-02    0.4027287878E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800013145       0.2474355937E-02   0.4389510399E-04   0.9368122041E-04 after     28 steps, step: 0.0002079678
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213001254679E-05 -0.593006663507E-05  -168.981331284     0.175E-02
 secdiag> predicted and actual gradient components,=    0.4030039591E-02    0.4027287813E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800013956       0.1754223521E-02   0.2135369272E-04   0.6524878734E-04 after     29 steps, step: 0.0000621444
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213001038674E-05 -0.593006521399E-05  -168.981331284     0.175E-02
 secdiag> predicted and actual gradient components,=    0.4030037800E-02    0.4027286171E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800014776       0.1754157340E-02   0.2158304299E-04   0.4293673110E-04 after     30 steps, step: 0.0001436079
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213000842564E-05 -0.593006350869E-05  -168.981331284     0.267E-02
 secdiag> predicted and actual gradient components,=    0.4030035967E-02    0.4027284642E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800015026       0.2669165978E-02   0.6574285111E-05   0.2815732668E-04 after     31 steps, step: 0.0000817120
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213000802773E-05 -0.593006348026E-05  -168.981331284     0.106E-02
 secdiag> predicted and actual gradient components,=    0.4030035754E-02    0.4027284337E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800015345       0.1055001144E-02   0.8390431166E-05   0.1496471573E-04 after     32 steps, step: 0.0000237660
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213000714666E-05 -0.593006268446E-05  -168.981331284     0.712E-03
 secdiag> predicted and actual gradient components,=    0.4030034916E-02    0.4027283445E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800015515       0.7117995550E-03   0.4487762654E-05   0.1287819344E-04 after     33 steps, step: 0.0000313398
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213000603821E-05 -0.593006168970E-05  -168.981331284     0.870E-03
 secdiag> predicted and actual gradient components,=    0.4030033864E-02    0.4027282377E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800015642       0.8702352571E-03   0.3323935060E-05   0.7811697564E-05 after     34 steps, step: 0.0000381799
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213000433291E-05 -0.593006001282E-05  -168.981331284     0.167E-02
 secdiag> predicted and actual gradient components,=    0.4030032173E-02    0.4027280565E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800015739       0.1670848238E-02   0.2548754713E-05   0.5872689688E-05 after     35 steps, step: 0.0000671060
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213000339500E-05 -0.593005924543E-05  -168.981331284     0.648E-03
 secdiag> predicted and actual gradient components,=    0.4030031320E-02    0.4027279837E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800015843       0.6475710909E-03   0.2751425396E-05   0.5300180039E-05 after     36 steps, step: 0.0000281029
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8001        -3.8000        -3.8001      0.213000353710E-05 -0.593005944438E-05  -168.981331284     0.415E-03
 secdiag> predicted and actual gradient components,=    0.4030031491E-02    0.4027280063E-02
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.800015867       0.4145759236E-03   0.6259492849E-06   0.3377374664E-05 after     37 steps, step: 0.0000098369
 xmylbfgs> Smallest eigenvalue converged in   37 steps. Eigenvalue=     -3.8000159 RMS force=      0.0004146 % changes=    0.62595E-06    0.33774E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0006569994
 beig> Overlap with previous vector=      0.9990827
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.402728E-02   -0.380002E+01  0.105980E-02  0.121000E+00    0.230471E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.98132914627751688        0.1933895806E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.98132914759020196        0.1317841150E-04 after      1 steps, step:  0.21753E-04
 mylbfgs> Energy and RMS force=    -168.98132914740187971        0.2837032102E-04 after      2 steps, step:  0.37231E-05
 mylbfgs> Energy and RMS force=    -168.98132914764795487        0.2113725429E-05 after      3 steps, step:  0.25550E-05
 mylbfgs> Energy and RMS force=    -168.98132914764983070        0.1103155057E-05 after      4 steps, step:  0.40231E-06
 mylbfgs> Energy and RMS force=    -168.98132914765059809        0.4759734902E-06 after      5 steps, step:  0.17782E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0070658113
 mylbfgs> Final energy is   -168.98132914765060    
 bfgsts> RMS grad=    0.9593998547E-06 subspace grad=    0.4759734902E-06 unscaled EF step length=    0.1059804927E-02
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.5946958481E-08   -0.8066009940E-05
 Converged to TS (number of iterations):         12
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.7073         9.7074         9.7073      0.198847056288E-02 -0.197876323222E-02  -165.800220432      13.2    
 secdiag> predicted and actual gradient components,=     1.983616898         1.983636704    
 xmylbfgs> Eigenvalue and RMS=     9.707360362         13.16864852     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.63895E-01    0.63931E-01    0.63858E-01  0.245698134501E-02 -0.245691745053E-02  -165.800220432      7.27    
 secdiag> predicted and actual gradient components,=     2.456949398         2.456966020    
 xmylbfgs> Eigenvalue, RMS, % change=   0.6393078564E-01    7.270268221        15084.17186     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.6419        -6.6418        -6.6419      0.229651710981E-02 -0.230315899785E-02  -165.800220432      5.88    
 secdiag> predicted and actual gradient components,=     2.299838054         2.299845994    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.641848132        5.879329034        100.9625451        246.1545065     after      2 steps, step: 0.1283475113
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.182        -12.182        -12.182      0.201338699776E-02 -0.202556872370E-02  -165.800220432      4.61    
 secdiag> predicted and actual gradient components,=     2.019477861         2.019475961    
 xmylbfgs> Eigenvalue, RMS, % changes=   -12.18168194        4.607696830        45.47675627        100.5248108     after      3 steps, step: 0.1723272242
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -14.967        -14.967        -14.967      0.124516565091E-02 -0.126013249354E-02  -165.800220432      5.18    
 secdiag> predicted and actual gradient components,=     1.252649072         1.252642859    
 xmylbfgs> Eigenvalue, RMS, % changes=   -14.96678673        5.177241097        18.60856871        55.62275154     after      4 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.717        -16.717        -16.717      0.191897166147E-02 -0.193568828809E-02  -165.800220432      2.14    
 secdiag> predicted and actual gradient components,=     1.927329975         1.927323583    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.71656632        2.137977348        10.46733856        27.12808538     after      5 steps, step: 0.0956018830
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -17.254        -17.254        -17.254      0.173642337313E-02 -0.175367770257E-02  -165.800220432      1.55    
 secdiag> predicted and actual gradient components,=     1.745050538         1.745044719    
 xmylbfgs> Eigenvalue, RMS, % changes=   -17.25426724        1.553132614        3.116335909        13.25747703     after      6 steps, step: 0.0393222320
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -17.768        -17.768        -17.768      0.203250496858E-02 -0.205027322318E-02  -165.800220432      1.36    
 secdiag> predicted and actual gradient components,=     2.041389096         2.041384023    
 xmylbfgs> Eigenvalue, RMS, % changes=   -17.76818840        1.362539200        2.892366651        5.918566700     after      7 steps, step: 0.0698957369
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.092        -18.092        -18.093      0.156328613198E-02 -0.158137859177E-02  -165.800220432      1.87    
 secdiag> predicted and actual gradient components,=     1.572332362         1.572325953    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.09238908        1.868973653        1.791917439        4.632455268     after      8 steps, step: 0.0805464599
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.314        -18.314        -18.314      0.177208511363E-02 -0.179039880072E-02  -165.800220432     0.845    
 secdiag> predicted and actual gradient components,=     1.781241957         1.781235642    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.31361392       0.8449711939        1.207980277        2.978251707     after      9 steps, step: 0.0318029466
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.413        -18.413        -18.413      0.190033952850E-02 -0.191875237340E-02  -165.800220432     0.630    
 secdiag> predicted and actual gradient components,=     1.909545951         1.909539405    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.41277013       0.6303546052       0.5385186790        1.739993757     after     10 steps, step: 0.0247026277
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.488        -18.488        -18.488      0.188618357879E-02 -0.190467200011E-02  -165.800220432     0.625    
 secdiag> predicted and actual gradient components,=     1.895427789         1.895421140    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.48834483       0.6254535330       0.4087694429       0.9450868222     after     11 steps, step: 0.0268564914
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.538        -18.538        -18.538      0.200193678097E-02 -0.202047499050E-02  -165.800220432      1.02    
 secdiag> predicted and actual gradient components,=     2.011205886         2.011199052    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.53813094        1.022616717       0.2685605881       0.6762322374     after     12 steps, step: 0.0464719095
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.587        -18.587        -18.587      0.186828121645E-02 -0.188686834468E-02  -165.800220432     0.370    
 secdiag> predicted and actual gradient components,=     1.877574781         1.877567985    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.58704932       0.3695543734       0.2631852747       0.5310390509     after     13 steps, step: 0.0093639517
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.603        -18.603        -18.603      0.184000566819E-02 -0.185860852102E-02  -165.800220432     0.313    
 secdiag> predicted and actual gradient components,=     1.849307095         1.849300391    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.60277386       0.3126126264       0.8452794935E-01   0.3474907590     after     14 steps, step: 0.0063612906
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.626        -18.626        -18.627      0.184352618200E-02 -0.186215260479E-02  -165.800220432     0.356    
 secdiag> predicted and actual gradient components,=     1.852839393         1.852832842    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.62634331       0.3561578716       0.1265382582       0.2109592473     after     15 steps, step: 0.0148502425
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.646        -18.646        -18.646      0.171286002001E-02 -0.173150569324E-02  -165.800220432     0.789    
 secdiag> predicted and actual gradient components,=     1.722182857         1.722176166    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.64559237       0.7889913759       0.1032364823       0.2296441068     after     16 steps, step: 0.0303311317
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.673        -18.673        -18.673      0.180750535307E-02 -0.182617826033E-02  -165.800220432     0.327    
 secdiag> predicted and actual gradient components,=     1.816841807         1.816835237    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.67282582       0.3274647292       0.1458453724       0.2489312890     after     17 steps, step: 0.0117966715
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.685        -18.685        -18.685      0.183393384864E-02 -0.185261922783E-02  -165.800220432     0.215    
 secdiag> predicted and actual gradient components,=     1.843276538         1.843269889    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.68529719       0.2151867942       0.6674429599E-01   0.2124923249     after     18 steps, step: 0.0100676083
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.694        -18.694        -18.695      0.182858112765E-02 -0.184727559363E-02  -165.800220432     0.221    
 secdiag> predicted and actual gradient components,=     1.837928361         1.837921615    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.69438351       0.2212974716       0.4860456640E-01   0.1153164216     after     19 steps, step: 0.0114726837
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.707        -18.707        -18.707      0.184342410085E-02 -0.186213121623E-02  -165.800220432     0.313    
 secdiag> predicted and actual gradient components,=     1.852777659         1.852770811    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.70703197       0.3134683233       0.6761336072E-01   0.1161850639     after     20 steps, step: 0.0187551367
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.714        -18.714        -18.714      0.178618950207E-02 -0.180490381749E-02  -165.800220432     0.297    
 secdiag> predicted and actual gradient components,=     1.795546660         1.795539775    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.71423093       0.2970953577       0.3846784523E-01   0.1060551965     after     21 steps, step: 0.0224577490
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.720        -18.720        -18.720      0.179718356611E-02 -0.181590375027E-02  -165.800220432     0.138    
 secdiag> predicted and actual gradient components,=     1.806543658         1.806536783    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.72009960       0.1379086520       0.3134959075E-01   0.6980537646E-01 after     22 steps, step: 0.0034461513
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.724        -18.724        -18.724      0.180735161848E-02 -0.182607557031E-02  -165.800220432     0.123    
 secdiag> predicted and actual gradient components,=     1.816713594         1.816706734    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.72386715       0.1227417626       0.2012162409E-01   0.5146490679E-01 after     23 steps, step: 0.0047024217
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.728        -18.728        -18.728      0.180079354027E-02 -0.181952113857E-02  -165.800220432     0.985E-01
 secdiag> predicted and actual gradient components,=     1.810157339         1.810150430    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.72751310       0.9845828747E-01   0.1946844317E-01   0.3958614989E-01 after     24 steps, step: 0.0081053027
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.728        -18.728        -18.728      0.182348020206E-02 -0.184220850210E-02  -165.800220432     0.247    
 secdiag> predicted and actual gradient components,=     1.832844352         1.832837437    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.72821425       0.2469045533       0.3743800241E-02   0.2321151455E-01 after     25 steps, step: 0.0105346205
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.731        -18.731        -18.731      0.178240257259E-02 -0.180113337782E-02  -165.800220432     0.521E-01
 secdiag> predicted and actual gradient components,=     1.791767975         1.791760959    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73071929       0.5210183199E-01   0.1337397043E-01   0.1711726998E-01 after     26 steps, step: 0.0028346114
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.731        -18.731        -18.731      0.178356883330E-02 -0.180229996528E-02  -165.800220432     0.385E-01
 secdiag> predicted and actual gradient components,=     1.792934399         1.792927383    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73104619       0.3852098360E-01   0.1745245273E-02   0.1511898230E-01 after     27 steps, step: 0.0011239212
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.177513381092E-02 -0.179386540898E-02  -165.800220432     0.560E-01
 secdiag> predicted and actual gradient components,=     1.784499610         1.784492572    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73151208       0.5597799984E-01   0.2487195023E-02   0.4232396888E-02 after     28 steps, step: 0.0028112789
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178928210207E-02 -0.180801391255E-02  -165.800220432     0.630E-01
 secdiag> predicted and actual gradient components,=     1.798648007         1.798640994    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73172447       0.6297125706E-01   0.1133825268E-02   0.3620992090E-02 after     29 steps, step: 0.0029334095
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178503174251E-02 -0.180376373754E-02  -165.800220432     0.248E-01
 secdiag> predicted and actual gradient components,=     1.794397740         1.794390722    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73190911       0.2478922338E-01   0.9857034207E-03   0.2119517512E-02 after     30 steps, step: 0.0006082496
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178255219447E-02 -0.180128427007E-02  -165.800220432     0.175E-01
 secdiag> predicted and actual gradient components,=     1.791918232         1.791911213    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73198955       0.1754420601E-01   0.4294455850E-03   0.1415144773E-02 after     31 steps, step: 0.0008116224
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178307261527E-02 -0.180180476218E-02  -165.800220432     0.176E-01
 secdiag> predicted and actual gradient components,=     1.792438689         1.792431671    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73206086       0.1759165200E-01   0.3806597156E-03   0.8101036659E-03 after     32 steps, step: 0.0009943593
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.177230717404E-02 -0.179103934764E-02  -165.800220432     0.528E-01
 secdiag> predicted and actual gradient components,=     1.781673261         1.781666230    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73208755       0.5276261849E-01   0.1424690212E-03   0.5231281946E-03 after     33 steps, step: 0.0017591710
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178258510027E-02 -0.180131737866E-02  -165.800220432     0.110E-01
 secdiag> predicted and actual gradient components,=     1.791951239         1.791944217    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73219233       0.1101198113E-01   0.5593694522E-03   0.7018376765E-03 after     34 steps, step: 0.0004688204
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178387098865E-02 -0.180260328548E-02  -165.800220432     0.879E-02
 secdiag> predicted and actual gradient components,=     1.793237137         1.793230115    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73221076       0.8785930622E-02   0.9841101253E-04   0.6577799142E-03 after     35 steps, step: 0.0002896103
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178360646763E-02 -0.180233878945E-02  -165.800220432     0.961E-02
 secdiag> predicted and actual gradient components,=     1.792972629         1.792965604    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73223571       0.9610706915E-02   0.1331888045E-03   0.2315996859E-03 after     36 steps, step: 0.0005482159
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178602228570E-02 -0.180475460735E-02  -165.800220432     0.271E-01
 secdiag> predicted and actual gradient components,=     1.795388447         1.795381427    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73223545       0.2708265325E-01   0.1387595709E-05   0.1318012106E-03 after     37 steps, step: 0.0008650539
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178316305744E-02 -0.180189540643E-02  -165.800220432     0.656E-02
 secdiag> predicted and actual gradient components,=     1.792529232         1.792522208    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73226284       0.6557172686E-02   0.1461895448E-03   0.1448019511E-03 after     38 steps, step: 0.0001934661
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178230663798E-02 -0.180103899177E-02  -165.800220432     0.415E-02
 secdiag> predicted and actual gradient components,=     1.791672815         1.791665790    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73226769       0.4153913215E-02   0.2590540582E-04   0.1720949127E-03 after     39 steps, step: 0.0001305317
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178207997979E-02 -0.180081233813E-02  -165.800220432     0.425E-02
 secdiag> predicted and actual gradient components,=     1.791446159         1.791439134    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73227228       0.4245922367E-02   0.2447960595E-04   0.5038500542E-04 after     40 steps, step: 0.0002240661
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178053715786E-02 -0.179926951998E-02  -165.800220432     0.768E-02
 secdiag> predicted and actual gradient components,=     1.789903339         1.789896311    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73227604       0.7677264735E-02   0.2011934257E-04   0.4459894360E-04 after     41 steps, step: 0.0002924236
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178195716185E-02 -0.180068952696E-02  -165.800220432     0.298E-02
 secdiag> predicted and actual gradient components,=     1.791323344         1.791316317    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73227907       0.2978468647E-02   0.1616639031E-04   0.3628572963E-04 after     42 steps, step: 0.0002025681
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178211280459E-02 -0.180084517044E-02  -165.800220432     0.191E-02
 secdiag> predicted and actual gradient components,=     1.791478988         1.791471960    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73227989       0.1908103985E-02   0.4373162239E-05   0.2053955185E-04 after     43 steps, step: 0.0000454925
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178196281252E-02 -0.180069517936E-02  -165.800220432     0.147E-02
 secdiag> predicted and actual gradient components,=     1.791328996         1.791321967    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73228073       0.1468964324E-02   0.4469983022E-05   0.8843145065E-05 after     44 steps, step: 0.0000858735
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178235811208E-02 -0.180109047920E-02  -165.800220432     0.349E-02
 secdiag> predicted and actual gradient components,=     1.791724296         1.791717267    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73228109       0.3487430532E-02   0.1939690865E-05   0.6409673800E-05 after     45 steps, step: 0.0001196237
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178197178843E-02 -0.180070415601E-02  -165.800220432     0.113E-02
 secdiag> predicted and actual gradient components,=     1.791337972         1.791330943    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73228155       0.1133405804E-02   0.2421503015E-05   0.4361193833E-05 after     46 steps, step: 0.0000250166
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178185332732E-02 -0.180058569512E-02  -165.800220432     0.753E-03
 secdiag> predicted and actual gradient components,=     1.791219511         1.791212482    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73228166       0.7529018792E-03   0.6250820760E-06   0.3046585076E-05 after     47 steps, step: 0.0000232618
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178182347162E-02 -0.180055583948E-02  -165.800220432     0.788E-03
 secdiag> predicted and actual gradient components,=     1.791189656         1.791182626    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73228176       0.7878000564E-03   0.5132900282E-06   0.1138372101E-05 after     48 steps, step: 0.0000284782
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178176176397E-02 -0.180049413191E-02  -165.800220432     0.726E-03
 secdiag> predicted and actual gradient components,=     1.791127948         1.791120918    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73228189       0.7263433887E-03   0.7154344184E-06   0.1228724443E-05 after     49 steps, step: 0.0000458407
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178225595522E-02 -0.180098832311E-02  -165.800220432     0.218E-02
 secdiag> predicted and actual gradient components,=     1.791622139         1.791615109    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73228181       0.2180100298E-02   0.4341631305E-06   0.2812712909E-06 after     50 steps, step: 0.0000523063
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.732        -18.732        -18.732      0.178191655561E-02 -0.180064892371E-02  -165.800220432     0.468E-03
 secdiag> predicted and actual gradient components,=     1.791282740         1.791275710    
 xmylbfgs> Eigenvalue, RMS, % changes=   -18.73228198       0.4679126756E-03   0.8742780214E-06   0.4401148947E-06 after     51 steps, step: 0.0000205813
 xmylbfgs> Smallest eigenvalue converged in   51 steps. Eigenvalue=    -18.7322820 RMS force=      0.0004679 % changes=    0.87428E-06    0.44011E-06
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0008425509
 beig> Overlap with previous vector=      0.7789207
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.179128E+01   -0.187323E+02  0.947663E-01  0.110000E+00    0.185624E+00
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -165.70525610393471538         3.673695073     after      0 steps
 mylbfgs> Energy and RMS force=    -165.87546721367246505         4.290372436     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -166.79876143878465200        0.6694512946     after      2 steps, step:  0.50795E-01
 mylbfgs> Energy and RMS force=    -166.84198448102335988        0.4926616394     after      3 steps, step:  0.72925E-02
 mylbfgs> Energy and RMS force=    -166.92832865660759012        0.5260183104     after      4 steps, step:  0.24966E-01
 mylbfgs> Energy and RMS force=    -166.98782382005725822        0.5008767038     after      5 steps, step:  0.23742E-01
 mylbfgs> Energy and RMS force=    -167.07365539060003812        0.4185865229     after      6 steps, step:  0.52385E-01
 energy increase:    -167.073655390600     to     -167.058934328055     decreasing step to  0.54241858E-02
 mylbfgs> Energy and RMS force=    -167.08420158089370489        0.3495841441     after      7 steps, step:  0.54242E-02
 mylbfgs> Energy and RMS force=    -167.12896665055271228        0.2669640385     after      8 steps, step:  0.36653E-01
 mylbfgs> Energy and RMS force=    -167.15235026340889135        0.3167909547     after      9 steps, step:  0.21954E-01
 mylbfgs> Energy and RMS force=    -167.19309692986115579        0.4169661745     after     10 steps, step:  0.54502E-01
 mylbfgs> Energy and RMS force=    -167.21565565951780741        0.5199862770     after     11 steps, step:  0.60384E-01
 mylbfgs> Energy and RMS force=    -167.24960028532535716        0.2482934080     after     12 steps, step:  0.14096E-01
 mylbfgs> Energy and RMS force=    -167.28114240298205573        0.2554848808     after     13 steps, step:  0.24397E-01
 mylbfgs> Energy and RMS force=    -167.31280267760513425        0.3396560103     after     14 steps, step:  0.39491E-01
 mylbfgs> Energy and RMS force=    -167.36738800358725143        0.3623288249     after     15 steps, step:  0.77311E-01
 energy increase:    -167.367388003587     to     -167.338449996495     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -167.37700145671075802        0.3468738920     after     16 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -167.43075091844326607        0.2516422687     after     17 steps, step:  0.71379E-01
 mylbfgs> Energy and RMS force=    -167.46328780881944454        0.2625568446     after     18 steps, step:  0.30106E-01
 mylbfgs> Energy and RMS force=    -167.49544634578887781        0.2793993510     after     19 steps, step:  0.48751E-01
 mylbfgs> Energy and RMS force=    -167.51371532247350160        0.2497942083     after     20 steps, step:  0.30428E-01
 bfgsts> RMS grad=    0.3035438312     subspace grad=    0.2497942083     unscaled EF step length=    0.9476629125E-01

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     17.342         17.342         17.341      0.185007763793E-02 -0.183273598418E-02  -167.513715322      9.02    
 secdiag> predicted and actual gradient components,=     1.841406811         1.841368655    
 xmylbfgs> Eigenvalue and RMS=     17.34183381         9.019172700     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     10.455         10.455         10.455      0.183096757812E-02 -0.182051271412E-02  -167.513715322      5.15    
 secdiag> predicted and actual gradient components,=     1.825740146         1.825716797    
 xmylbfgs> Eigenvalue, RMS, % change=    10.45495844        5.154325614        65.87185793     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.1109         5.1110         5.1109      0.176532513885E-02 -0.176021421265E-02  -167.513715322      4.26    
 secdiag> predicted and actual gradient components,=     1.762769676         1.762758685    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.110971493        4.255135196        104.5591226        239.3060172     after      2 steps, step: 0.1513332537
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2172         2.2173         2.2172      0.163194202943E-02 -0.162972481317E-02  -167.513715322      5.58    
 secdiag> predicted and actual gradient components,=     1.630833421         1.630828030    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.217251028        5.582782975        130.5093753        371.5279555     after      3 steps, step: 0.1784378082
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.22648        0.22651        0.22645      0.154280657807E-02 -0.154258010036E-02  -167.513715322      2.78    
 secdiag> predicted and actual gradient components,=     1.542693339         1.542690138    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.2265086673        2.780460490        878.8813185        2156.413212     after      4 steps, step: 0.1210595909
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.55115       -0.55112       -0.55118      0.152533222413E-02 -0.152588337420E-02  -167.513715322      1.99    
 secdiag> predicted and actual gradient components,=     1.525607799         1.525604698    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.5511179300        1.989517162        141.0998545        502.3187975     after      5 steps, step: 0.0387157511
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.6374        -1.6374        -1.6375      0.145061414162E-02 -0.145225157624E-02  -167.513715322      1.65    
 secdiag> predicted and actual gradient components,=     1.451432859         1.451430786    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.637403601        1.651134286        66.34196177        113.8334047     after      6 steps, step: 0.1002785124
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.1577        -2.1577        -2.1577      0.130257622246E-02 -0.130473393725E-02  -167.513715322      3.20    
 secdiag> predicted and actual gradient components,=     1.303655080         1.303653653    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.157687353        3.199896875        24.11302784        74.45793390     after      7 steps, step: 0.1258493126
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.7822        -2.7822        -2.7823      0.124563704000E-02 -0.124841928951E-02  -167.513715322      1.55    
 secdiag> predicted and actual gradient components,=     1.247028165         1.247027366    
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.782223053        1.551570823        22.44736272        41.14765174     after      8 steps, step: 0.0613449632
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2398        -3.2398        -3.2398      0.117208798932E-02 -0.117532781206E-02  -167.513715322      1.39    
 secdiag> predicted and actual gradient components,=     1.173707901         1.173707522    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.239797094        1.390267612        14.12354006        33.40054051     after      9 steps, step: 0.0660424224
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8106        -3.8105        -3.8106      0.104568156414E-02 -0.104949211851E-02  -167.513715322      1.74    
 secdiag> predicted and actual gradient components,=     1.047586841         1.047586946    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.810529466        1.738514383        14.97777087        26.98591946     after     10 steps, step: 0.1075800151
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.7680        -4.7680        -4.7681      0.819053935459E-03 -0.823821977349E-03  -167.513715322      2.33    
 secdiag> predicted and actual gradient components,=    0.8214379564        0.8214385538    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.768017381        2.326288566        20.08146864        32.05148315     after     11 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.4628        -5.4628        -5.4628      0.605827630636E-03 -0.611290408273E-03  -167.513715322      2.49    
 secdiag> predicted and actual gradient components,=    0.6085590195        0.6085595534    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.462752887        2.486458937        12.71768136        30.24525281     after     12 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.2163        -6.2162        -6.2163      0.414525092850E-03 -0.420741364906E-03  -167.513715322      1.37    
 secdiag> predicted and actual gradient components,=    0.4176332289        0.4176336477    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.216246179        1.374539890        12.12135540        23.29748141     after     13 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.8257        -6.8256        -6.8257      0.279259415152E-03 -0.286085068524E-03  -167.513715322      1.29    
 secdiag> predicted and actual gradient components,=    0.2826722418        0.2826725858    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.825625923        1.294580467        8.927822167        19.96700451     after     14 steps, step: 0.1769543124
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2176        -7.2176        -7.2177      0.169189903460E-03 -0.176407530034E-03  -167.513715322      3.39    
 secdiag> predicted and actual gradient components,=    0.1727987167        0.1727987689    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.217597550        3.388813473        5.430776995        13.87374905     after     15 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.8224        -7.8224        -7.8224      0.109528786965E-03 -0.117351167717E-03  -167.513715322      1.43    
 secdiag> predicted and actual gradient components,=    0.1134399773        0.1134400928    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.822350681        1.434288337        7.731092036        12.74201066     after     16 steps, step: 0.1185447136
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.2211        -8.2210        -8.2211      0.122015788122E-03 -0.130236864464E-03  -167.513715322     0.977    
 secdiag> predicted and actual gradient components,=    0.1261263263        0.1261263642    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.221045929       0.9772425543        4.849690064        12.20584810     after     17 steps, step: 0.0630653793
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5866        -8.5866        -8.5867      0.164955842251E-03 -0.173542479132E-03  -167.513715322      1.13    
 secdiag> predicted and actual gradient components,=    0.1692491607        0.1692489850    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.586606984        1.126950322        4.257340018        8.900562286     after     18 steps, step: 0.0903638774
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.7549        -8.7549        -8.7550      0.164852217068E-03 -0.173607143864E-03  -167.513715322      2.50    
 secdiag> predicted and actual gradient components,=    0.1692296805        0.1692291787    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.754897287        2.496901667        1.922241890        6.097745535     after     19 steps, step: 0.1124670241
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -9.1295        -9.1295        -9.1296      0.172227319439E-03 -0.181356850788E-03  -167.513715322      1.03    
 secdiag> predicted and actual gradient components,=    0.1767920851        0.1767914229    
 xmylbfgs> Eigenvalue, RMS, % changes=   -9.129501973        1.027824795        4.103232438        5.946600275     after     20 steps, step: 0.0342879313
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -9.3849        -9.3849        -9.3849      0.166389994661E-03 -0.175774897968E-03  -167.513715322     0.779    
 secdiag> predicted and actual gradient components,=    0.1710824463        0.1710816385    
 xmylbfgs> Eigenvalue, RMS, % changes=   -9.384873980       0.7790410688        2.721102140        6.712681432     after     21 steps, step: 0.0538771007
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -9.5874        -9.5873        -9.5874      0.147043095836E-03 -0.156630449339E-03  -167.513715322      1.08    
 secdiag> predicted and actual gradient components,=    0.1518367726        0.1518356627    
 xmylbfgs> Eigenvalue, RMS, % changes=   -9.587323670        1.075710341        2.111639255        4.775281533     after     22 steps, step: 0.0729479575
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -9.7201        -9.7201        -9.7202      0.124711662323E-03 -0.134431790855E-03  -167.513715322      2.28    
 secdiag> predicted and actual gradient components,=    0.1295717266        0.1295706235    
 xmylbfgs> Eigenvalue, RMS, % changes=   -9.720095209        2.279866700        1.365948951        3.448744292     after     23 steps, step: 0.1458568174
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -9.9785        -9.9785        -9.9785      0.109051339564E-03 -0.119029833286E-03  -167.513715322     0.873    
 secdiag> predicted and actual gradient components,=    0.1140405864        0.1140392464    
 xmylbfgs> Eigenvalue, RMS, % changes=   -9.978459818       0.8729460312        2.589223325        3.919804807     after     24 steps, step: 0.0261994133
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.136        -10.136        -10.137      0.100130631125E-03 -0.110267125450E-03  -167.513715322     0.744    
 secdiag> predicted and actual gradient components,=    0.1051988783        0.1051974642    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.13645955       0.7435221234        1.558727013        4.107591414     after     25 steps, step: 0.0328561059
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.309        -10.309        -10.309      0.920795252171E-04 -0.102388345795E-03  -167.513715322     0.909    
 secdiag> predicted and actual gradient components,=    0.9723393551E-01    0.9723250897E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.30878352       0.9088595741        1.671622727        3.204293705     after     26 steps, step: 0.0691755975
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.455        -10.455        -10.455      0.795196224317E-04 -0.899750248777E-04  -167.513715322      1.58    
 secdiag> predicted and actual gradient components,=    0.8474732365E-01    0.8474612759E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.45536159        1.575769065        1.401941665        3.050129217     after     27 steps, step: 0.1139057558
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.606        -10.606        -10.606      0.923687240117E-04 -0.102974970247E-03  -167.513715322     0.653    
 secdiag> predicted and actual gradient components,=    0.9767184713E-01    0.9767058004E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.60620367       0.6531914605        1.422206140        2.804209305     after     28 steps, step: 0.0602725367
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.648        -10.648        -10.648      0.983827562493E-04 -0.109030951023E-03  -167.513715322     0.404    
 secdiag> predicted and actual gradient components,=    0.1037068536        0.1037056388    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.64815227       0.4044312686       0.3939518767        1.810555209     after     29 steps, step: 0.0104822983
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.689        -10.689        -10.689      0.105398746172E-03 -0.116087357156E-03  -167.513715322     0.303    
 secdiag> predicted and actual gradient components,=    0.1107430517        0.1107418191    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.68856801       0.3025477699       0.3781212114       0.7705834724     after     30 steps, step: 0.0225317837
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.718        -10.718        -10.718      0.112546960224E-03 -0.123264749220E-03  -167.513715322     0.506    
 secdiag> predicted and actual gradient components,=    0.1179058547        0.1179046119    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.71774464       0.5064256725       0.2722273111       0.6493191733     after     31 steps, step: 0.0336739487
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.735        -10.735        -10.735      0.112050024313E-03 -0.122784892454E-03  -167.513715322     0.218    
 secdiag> predicted and actual gradient components,=    0.1174174584        0.1174161152    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.73482315       0.2175929621       0.1590945482       0.4308887606     after     32 steps, step: 0.0214649334
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.740        -10.740        -10.740      0.112067065885E-03 -0.122807073353E-03  -167.513715322     0.150    
 secdiag> predicted and actual gradient components,=    0.1174370696        0.1174357022    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.73996216       0.1500477782       0.4784939226E-01   0.2068678147     after     33 steps, step: 0.0058054866
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.746        -10.746        -10.746      0.112896488105E-03 -0.123642546356E-03  -167.513715322     0.110    
 secdiag> predicted and actual gradient components,=    0.1182695172        0.1182681248    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.74601244       0.1101753190       0.5630252395E-01   0.1041249758     after     34 steps, step: 0.0121839381
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.749        -10.749        -10.749      0.116218000016E-03 -0.126967250026E-03  -167.513715322     0.102    
 secdiag> predicted and actual gradient components,=    0.1215926250        0.1215912302    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.74920378       0.1017108864       0.2968911629E-01   0.8597492451E-01 after     35 steps, step: 0.0110809486
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.748        -10.748        -10.748      0.114406864753E-03 -0.125155218001E-03  -167.513715322     0.207    
 secdiag> predicted and actual gradient components,=    0.1197810414        0.1197796526    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.74830677       0.2071450950       0.8345589596E-02   0.2134600442E-01 after     36 steps, step: 0.0075156134
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.750        -10.750        -10.750      0.115973729322E-03 -0.126723947488E-03  -167.513715322     0.415E-01
 secdiag> predicted and actual gradient components,=    0.1213488384        0.1213474490    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75017166       0.4151859151E-01   0.1734756272E-01   0.9003420881E-02 after     37 steps, step: 0.0040412877
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.750        -10.750        -10.750      0.116235261089E-03 -0.126985652486E-03  -167.513715322     0.321E-01
 secdiag> predicted and actual gradient components,=    0.1216104568        0.1216090682    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75034486       0.3210097509E-01   0.1611100208E-02   0.1895838344E-01 after     38 steps, step: 0.0004839282
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.117062530421E-03 -0.127813411723E-03  -167.513715322     0.294E-01
 secdiag> predicted and actual gradient components,=    0.1224379711        0.1224365818    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75083483       0.2943296359E-01   0.4557447784E-02   0.6168474567E-02 after     39 steps, step: 0.0030262752
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.117201682116E-03 -0.127952594539E-03  -167.513715322     0.640E-01
 secdiag> predicted and actual gradient components,=    0.1225771383        0.1225757437    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75086581       0.6400499875E-01   0.2881715708E-03   0.4845606221E-02 after     40 steps, step: 0.0020512798
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.117017496819E-03 -0.127768577300E-03  -167.513715322     0.192E-01
 secdiag> predicted and actual gradient components,=    0.1223930371        0.1223916415    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75103395       0.1918675493E-01   0.1563952514E-02   0.1852119578E-02 after     41 steps, step: 0.0004738738
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116856204528E-03 -0.127607330342E-03  -167.513715322     0.109E-01
 secdiag> predicted and actual gradient components,=    0.1222317674        0.1222303689    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75107922       0.1085164385E-01   0.4211008709E-03   0.1985046799E-02 after     42 steps, step: 0.0004755201
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116725379513E-03 -0.127476542588E-03  -167.513715322     0.115E-01
 secdiag> predicted and actual gradient components,=    0.1221009611        0.1220995591    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75111642       0.1151911429E-01   0.3459769984E-03   0.7670764124E-03 after     43 steps, step: 0.0007491923
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116496343139E-03 -0.127247536795E-03  -167.513715322     0.137E-01
 secdiag> predicted and actual gradient components,=    0.1218719400        0.1218705353    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75114704       0.1374087984E-01   0.2848383288E-03   0.6308143417E-03 after     44 steps, step: 0.0007596874
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116591172230E-03 -0.127342375208E-03  -167.513715322     0.182E-01
 secdiag> predicted and actual gradient components,=    0.1219667737        0.1219653730    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75115634       0.1816467648E-01   0.8647234705E-04   0.3713104295E-03 after     45 steps, step: 0.0008435396
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116552620199E-03 -0.127303838809E-03  -167.513715322     0.621E-02
 secdiag> predicted and actual gradient components,=    0.1219282295        0.1219268269    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75117189       0.6211783125E-02   0.1446337685E-03   0.2311059905E-03 after     46 steps, step: 0.0002324588
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116521888089E-03 -0.127273111644E-03  -167.513715322     0.506E-02
 secdiag> predicted and actual gradient components,=    0.1218974999        0.1218960970    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75117679       0.5059682279E-02   0.4555155271E-04   0.1901852553E-03 after     47 steps, step: 0.0001177120
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116427380902E-03 -0.127178611621E-03  -167.513715322     0.485E-02
 secdiag> predicted and actual gradient components,=    0.1218029963        0.1218015932    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75118402       0.4845694722E-02   0.6732845045E-04   0.1128799725E-03 after     48 steps, step: 0.0003013166
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116231957151E-03 -0.126983189773E-03  -167.513715322     0.109E-01
 secdiag> predicted and actual gradient components,=    0.1216075735        0.1216061714    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75118588       0.1085491794E-01   0.1724498827E-04   0.8457342711E-04 after     49 steps, step: 0.0004029813
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116199578514E-03 -0.126950816139E-03  -167.513715322     0.317E-02
 secdiag> predicted and actual gradient components,=    0.1215751973        0.1215737948    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75119084       0.3170650165E-02   0.4615759072E-04   0.6340257103E-04 after     50 steps, step: 0.0001029804
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.116136562013E-03 -0.126887801230E-03  -167.513715322     0.240E-02
 secdiag> predicted and actual gradient components,=    0.1215121816        0.1215107790    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75119244       0.2395569807E-02   0.1485462908E-04   0.6101221294E-04 after     51 steps, step: 0.0001027198
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115980556160E-03 -0.126731797280E-03  -167.513715322     0.288E-02
 secdiag> predicted and actual gradient components,=    0.1213561767        0.1213547738    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75119437       0.2879635907E-02   0.1794107998E-04   0.3279570639E-04 after     52 steps, step: 0.0002088528
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115802727322E-03 -0.126553970006E-03  -167.513715322     0.558E-02
 secdiag> predicted and actual gradient components,=    0.1211783487        0.1211769470    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75119577       0.5581512070E-02   0.1310162001E-04   0.3104269763E-04 after     53 steps, step: 0.0002744986
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115674583157E-03 -0.126425827631E-03  -167.513715322     0.237E-02
 secdiag> predicted and actual gradient components,=    0.1210502054        0.1210488033    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75119758       0.2367452411E-02   0.1674659301E-04   0.2984821082E-04 after     54 steps, step: 0.0001491635
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115632166086E-03 -0.126383411327E-03  -167.513715322     0.189E-02
 secdiag> predicted and actual gradient components,=    0.1210077887        0.1210063866    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75119840       0.1886353032E-02   0.7639492398E-05   0.2438608413E-04 after     55 steps, step: 0.0000706302
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115565864178E-03 -0.126317110272E-03  -167.513715322     0.183E-02
 secdiag> predicted and actual gradient components,=    0.1209414872        0.1209400852    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75119928       0.1828840279E-02   0.8212405569E-05   0.1585189734E-04 after     56 steps, step: 0.0001200874
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115415372505E-03 -0.126166617832E-03  -167.513715322     0.690E-02
 secdiag> predicted and actual gradient components,=    0.1207909952        0.1207895934    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75119852       0.6902148196E-02   0.7082104860E-05   0.1130301290E-05 after     57 steps, step: 0.0002085091
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115454808736E-03 -0.126206055739E-03  -167.513715322     0.133E-02
 secdiag> predicted and actual gradient components,=    0.1208304322        0.1208290301    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75120022       0.1333234295E-02   0.1580997994E-04   0.8727876196E-05 after     58 steps, step: 0.0000555099
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115452251350E-03 -0.126203498581E-03  -167.513715322     0.815E-03
 secdiag> predicted and actual gradient components,=    0.1208278750        0.1208264728    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75120036       0.8145200273E-03   0.1359769524E-05   0.1716974924E-04 after     59 steps, step: 0.0000172543
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115428561912E-03 -0.126179809257E-03  -167.513715322     0.809E-03
 secdiag> predicted and actual gradient components,=    0.1208041856        0.1208027832    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75120055       0.8089165136E-03   0.1758264566E-05   0.3118034066E-05 after     60 steps, step: 0.0000503132
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115412421735E-03 -0.126163669279E-03  -167.513715322     0.857E-03
 secdiag> predicted and actual gradient components,=    0.1207880455        0.1207866431    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75120070       0.8569182421E-03   0.1347915036E-05   0.3106179579E-05 after     61 steps, step: 0.0000429423
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115384102116E-03 -0.126135349717E-03  -167.513715322     0.150E-02
 secdiag> predicted and actual gradient components,=    0.1207597259        0.1207583231    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75120070       0.1502261008E-02   0.3869320713E-07   0.1386608243E-05 after     62 steps, step: 0.0000596904
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.751        -10.751        -10.751      0.115396190665E-03 -0.126147438323E-03  -167.513715322     0.346E-03
 secdiag> predicted and actual gradient components,=    0.1207718145        0.1207704119    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.75120080       0.3458771421E-03   0.8708791986E-06   0.9095724054E-06 after     63 steps, step: 0.0000193706
 xmylbfgs> Smallest eigenvalue converged in   63 steps. Eigenvalue=    -10.7512008 RMS force=      0.0003459 % changes=    0.87088E-06    0.90957E-06
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0010526872
 beig> Overlap with previous vector=      0.1980029
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.120770E+00   -0.107512E+02  0.112318E-01  0.121000E+00    0.547779E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.51303465150104444        0.3032614285     after      0 steps
 mylbfgs> Energy and RMS force=    -167.54333068859114064        0.2898416429     after      1 steps, step:  0.32318E-01
 mylbfgs> Energy and RMS force=    -167.60136406563117362        0.4182808336     after      2 steps, step:  0.71994E-01
 mylbfgs> Energy and RMS force=    -167.65345227663527794        0.3417061420     after      3 steps, step:  0.45981E-01
 mylbfgs> Energy and RMS force=    -167.70900754595430726        0.3347898713     after      4 steps, step:  0.45062E-01
 mylbfgs> Energy and RMS force=    -167.80779392276693329        0.4258219327     after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.89940300403713991        0.4912528510     after      6 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.97873216478538438        0.5966673701     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.07092747388094267        0.6740089685     after      8 steps, step:  0.89719E-01
 mylbfgs> Energy and RMS force=    -168.14978689086805730        0.3132316387     after      9 steps, step:  0.30825E-01
 mylbfgs> Energy and RMS force=    -168.17334944552678166        0.2187051302     after     10 steps, step:  0.30087E-01
 mylbfgs> Energy and RMS force=    -168.18904268918149114        0.2342858976     after     11 steps, step:  0.26244E-01
 mylbfgs> Energy and RMS force=    -168.20539500231149077        0.1456616074     after     12 steps, step:  0.22531E-01
 mylbfgs> Energy and RMS force=    -168.21623154486894691        0.1217828337     after     13 steps, step:  0.27176E-01
 mylbfgs> Energy and RMS force=    -168.22431629692323440        0.1308508706     after     14 steps, step:  0.18414E-01
 mylbfgs> Energy and RMS force=    -168.23262527754977214        0.1310747058     after     15 steps, step:  0.23554E-01
 mylbfgs> Energy and RMS force=    -168.24342729602369673        0.1407176037     after     16 steps, step:  0.34089E-01
 mylbfgs> Energy and RMS force=    -168.25843788674995949        0.1763187413     after     17 steps, step:  0.47180E-01
 mylbfgs> Energy and RMS force=    -168.28307143613994867        0.2859122492     after     18 steps, step:  0.94492E-01
 mylbfgs> Energy and RMS force=    -168.31762356595535834        0.3762105982     after     19 steps, step:  0.77707E-01
 mylbfgs> Energy and RMS force=    -168.38642179868719495        0.3346610502     after     20 steps, step:  0.64673E-01
 bfgsts> RMS grad=    0.3362952992     subspace grad=    0.3346610502     unscaled EF step length=    0.1123178505E-01

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     18.263         18.263         18.263      0.362705502084E-03 -0.344442546833E-03  -168.386421799      9.93    
 secdiag> predicted and actual gradient components,=    0.3535740245        0.3535694546    
 xmylbfgs> Eigenvalue and RMS=     18.26301897         9.925156863     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     10.476         10.477         10.476      0.323660555097E-03 -0.313184081335E-03  -168.386421799      5.93    
 secdiag> predicted and actual gradient components,=    0.3184223182        0.3184197422    
 xmylbfgs> Eigenvalue, RMS, % change=    10.47651828        5.925444771        74.32336281     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.2459         4.2459         4.2459      0.256494366397E-03 -0.252248464847E-03  -168.386421799      4.01    
 secdiag> predicted and actual gradient components,=    0.2543714156        0.2543707097    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.245930909        4.006325043        146.7425519        330.1299140     after      2 steps, step: 0.1731952350
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.5388         1.5388         1.5388      0.144320454865E-03 -0.142781665431E-03  -168.386421799      4.07    
 secdiag> predicted and actual gradient components,=    0.1435510601        0.1435517727    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.538818165        4.065145871        175.9215484        580.8158698     after      3 steps, step: 0.1312212028
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.51829       -0.51826       -0.51832      0.897740715402E-04 -0.902923610226E-04  -168.386421799      2.51    
 secdiag> predicted and actual gradient components,=    0.9003321628E-01    0.9003457103E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.5182580079        2.506314922        396.9212520        919.2697160     after      4 steps, step: 0.1468969070
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.3718        -1.3718        -1.3719      0.506710883030E-04 -0.520429088340E-04  -168.386421799      1.98    
 secdiag> predicted and actual gradient components,=    0.5135699857E-01    0.5135871636E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.371786172        1.975808269        62.22020468        212.1762413     after      5 steps, step: 0.0723249914
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.0003        -2.0002        -2.0003      0.345120699592E-04 -0.365123562176E-04  -168.386421799      1.55    
 secdiag> predicted and actual gradient components,=    0.3551221309E-01    0.3551461691E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.000249136        1.547040475        31.41923440        74.09032713     after      6 steps, step: 0.0756138131
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.4877        -2.4877        -2.4877      0.386795157112E-04 -0.411672140785E-04  -168.386421799      1.49    
 secdiag> predicted and actual gradient components,=    0.3992336489E-01    0.3992642832E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.487658272        1.490874162        19.59309048        44.85632586     after      7 steps, step: 0.0762384308
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.8225        -2.8225        -2.8226      0.580570732893E-04 -0.608796181325E-04  -168.386421799      1.47    
 secdiag> predicted and actual gradient components,=    0.5946834571E-01    0.5947216954E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.822501874        1.467539300        11.86336153        29.13205285     after      8 steps, step: 0.0811220779
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.0416        -3.0416        -3.0417      0.763515584481E-04 -0.793931857288E-04  -168.386421799     0.944    
 secdiag> predicted and actual gradient components,=    0.7787237209E-01    0.7787652622E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.041583424       0.9444175874        7.202878230        18.21173627     after      9 steps, step: 0.0346992232
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.2103        -3.2102        -3.2103      0.104943880388E-03 -0.108154171869E-03  -168.386421799     0.778    
 secdiag> predicted and actual gradient components,=    0.1065490261        0.1065534081    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.210247043       0.7782356801        5.253914016        12.07835922     after     10 steps, step: 0.0352897524
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.3540        -3.3540        -3.3541      0.137409605315E-03 -0.140763629815E-03  -168.386421799     0.972    
 secdiag> predicted and actual gradient components,=    0.1390866176        0.1390914069    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.353979226       0.9719518177        4.285422573        9.314184172     after     11 steps, step: 0.0579779115
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.4419        -3.4418        -3.4419      0.176749567828E-03 -0.180191447356E-03  -168.386421799     0.843    
 secdiag> predicted and actual gradient components,=    0.1784705076        0.1784755706    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.441833740       0.8433387584        2.552549623        6.728584658     after     12 steps, step: 0.0459365148
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.4961        -3.4960        -3.4961      0.176271977637E-03 -0.179768040596E-03  -168.386421799     0.487    
 secdiag> predicted and actual gradient components,=    0.1780200091        0.1780251707    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.496016907       0.4869838400        1.549854257        4.062843081     after     13 steps, step: 0.0112716316
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.5429        -3.5429        -3.5430      0.182849313035E-03 -0.186392240664E-03  -168.386421799     0.390    
 secdiag> predicted and actual gradient components,=    0.1846207768        0.1846261069    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.542881190       0.3904353527        1.322773203        2.852126404     after     14 steps, step: 0.0194953877
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.5859        -3.5859        -3.5860      0.203121994844E-03 -0.206707935291E-03  -168.386421799     0.418    
 secdiag> predicted and actual gradient components,=    0.2049149651        0.2049205514    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.585893298       0.4181728282        1.199480954        2.506387745     after     15 steps, step: 0.0269640337
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6230        -3.6230        -3.6231      0.247076481827E-03 -0.250699492739E-03  -168.386421799     0.782    
 secdiag> predicted and actual gradient components,=    0.2488879873        0.2488938848    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.622963030       0.7820270105        1.023188254        2.210396260     after     16 steps, step: 0.0536741825
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6589        -3.6589        -3.6590      0.263253641720E-03 -0.266912577672E-03  -168.386421799     0.299    
 secdiag> predicted and actual gradient components,=    0.2650831097        0.2650890865    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.658887806       0.2992231061       0.9818496365        1.994991720     after     17 steps, step: 0.0156836079
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6747        -3.6746        -3.6747      0.271494535582E-03 -0.275169212870E-03  -168.386421799     0.251    
 secdiag> predicted and actual gradient components,=    0.2733318742        0.2733378481    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.674629078       0.2505050939       0.4283771616        1.406020779     after     18 steps, step: 0.0091376583
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6953        -3.6952        -3.6953      0.290065787709E-03 -0.293761051665E-03  -168.386421799     0.339    
 secdiag> predicted and actual gradient components,=    0.2919134197        0.2919193560    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.695215816       0.3391105366       0.5571187028       0.9831092951     after     19 steps, step: 0.0225608376
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7045        -3.7044        -3.7045      0.318714816814E-03 -0.322419290313E-03  -168.386421799     0.633    
 secdiag> predicted and actual gradient components,=    0.3205670536        0.3205729294    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.704425561       0.6327116095       0.2486146436       0.8043482677     after     20 steps, step: 0.0318944197
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7219        -3.7218        -3.7219      0.315731421864E-03 -0.319453274045E-03  -168.386421799     0.247    
 secdiag> predicted and actual gradient components,=    0.3175923480        0.3175982186    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.721804135       0.2465181801       0.4669395009       0.7143932645     after     21 steps, step: 0.0040048902
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7312        -3.7311        -3.7312      0.318691772293E-03 -0.322422950120E-03  -168.386421799     0.177    
 secdiag> predicted and actual gradient components,=    0.3205573612        0.3205632106    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.731130047       0.1767997253       0.2499487306       0.7157211221     after     22 steps, step: 0.0081888222
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7390        -3.7390        -3.7390      0.326087633937E-03 -0.329826632992E-03  -168.386421799     0.203    
 secdiag> predicted and actual gradient components,=    0.3279571335        0.3279629556    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.738951394       0.2032400482       0.2091855870       0.4586114609     after     23 steps, step: 0.0125001940
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7491        -3.7491        -3.7492      0.337265937787E-03 -0.341015064549E-03  -168.386421799     0.281    
 secdiag> predicted and actual gradient components,=    0.3391405012        0.3391462694    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.749079272       0.2813014600       0.2701430759       0.4787635625     after     24 steps, step: 0.0214834357
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7508        -3.7507        -3.7508      0.346449503496E-03 -0.350200259930E-03  -168.386421799     0.319    
 secdiag> predicted and actual gradient components,=    0.3483248817        0.3483306327    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.750709063       0.3194562768       0.4345286824E-01   0.3134785592     after     25 steps, step: 0.0167397895
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7555        -3.7555        -3.7556      0.342788414542E-03 -0.346543963190E-03  -168.386421799     0.929E-01
 secdiag> predicted and actual gradient components,=    0.3446661889        0.3446719458    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.755501180       0.9292174329E-01   0.1276026050       0.1710000262     after     26 steps, step: 0.0073340401
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7566        -3.7565        -3.7566      0.342500418895E-03 -0.346256982311E-03  -168.386421799     0.732E-01
 secdiag> predicted and actual gradient components,=    0.3443787006        0.3443844548    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.756515976       0.7321400128E-01   0.2701426781E-01   0.1545824019     after     27 steps, step: 0.0014216302
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7588        -3.7588        -3.7589      0.344201920143E-03 -0.347960728391E-03  -168.386421799     0.659E-01
 secdiag> predicted and actual gradient components,=    0.3460813243        0.3460870557    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.758760955       0.6593688746E-01   0.5972658281E-01   0.8672471593E-01 after     28 steps, step: 0.0058388429
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7593        -3.7592        -3.7593      0.345882861694E-03 -0.349642150042E-03  -168.386421799     0.119    
 secdiag> predicted and actual gradient components,=    0.3477625059        0.3477682203    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.759241171       0.1186865698       0.1277427485E-01   0.7249322803E-01 after     29 steps, step: 0.0053013786
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7599        -3.7599        -3.7600      0.347432294745E-03 -0.351192221501E-03  -168.386421799     0.265E-01
 secdiag> predicted and actual gradient components,=    0.3493122581        0.3493179544    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.759879673       0.2652988232E-01   0.1698198646E-01   0.2975409198E-01 after     30 steps, step: 0.0019919785
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7600        -3.7600        -3.7601      0.347625252971E-03 -0.351385257318E-03  -168.386421799     0.185E-01
 secdiag> predicted and actual gradient components,=    0.3495052551        0.3495109492    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.759957292       0.1853934441E-01   0.2064359716E-02   0.1904599560E-01 after     31 steps, step: 0.0005046005
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7601        -3.7600        -3.7601      0.348139266720E-03 -0.351899362556E-03  -168.386421799     0.154E-01
 secdiag> predicted and actual gradient components,=    0.3500193146        0.3500249966    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760048850       0.1541232756E-01   0.2435016263E-02   0.4499325711E-02 after     32 steps, step: 0.0011952170
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7601        -3.7601        -3.7601      0.348811068562E-03 -0.352571165905E-03  -168.386421799     0.361E-01
 secdiag> predicted and actual gradient components,=    0.3506911172        0.3506967865    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760050414       0.3605222340E-01   0.4160262007E-04   0.2476617870E-02 after     33 steps, step: 0.0015200890
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348505768329E-03 -0.352265918849E-03  -168.386421799     0.854E-02
 secdiag> predicted and actual gradient components,=    0.3503858436        0.3503915155    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760103551       0.8540579859E-02   0.1413165263E-02   0.1454767295E-02 after     34 steps, step: 0.0004153340
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348495336652E-03 -0.352255493908E-03  -168.386421799     0.571E-02
 secdiag> predicted and actual gradient components,=    0.3503754153        0.3503810865    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760110240       0.5714693436E-02   0.1779037289E-03   0.1591066478E-02 after     35 steps, step: 0.0001345733
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348492563404E-03 -0.352252728987E-03  -168.386421799     0.626E-02
 secdiag> predicted and actual gradient components,=    0.3503726462        0.3503783158    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760118493       0.6257186437E-02   0.2194907928E-03   0.3973941312E-03 after     36 steps, step: 0.0003216537
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348452128321E-03 -0.352212302602E-03  -168.386421799     0.846E-02
 secdiag> predicted and actual gradient components,=    0.3503322155        0.3503378853    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760127303       0.8464083501E-02   0.2342855929E-03   0.4537758715E-03 after     37 steps, step: 0.0003454059
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348356398604E-03 -0.352116579364E-03  -168.386421799     0.559E-02
 secdiag> predicted and actual gradient components,=    0.3502364890        0.3502421598    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760133743       0.5587569226E-02   0.1712724775E-03   0.4055576691E-03 after     38 steps, step: 0.0002975791
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348322543744E-03 -0.352082728369E-03  -168.386421799     0.400E-02
 secdiag> predicted and actual gradient components,=    0.3502026361        0.3502083071    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760137556       0.4004013501E-02   0.1014148144E-03   0.2726871182E-03 after     39 steps, step: 0.0001440450
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348277896080E-03 -0.352038085225E-03  -168.386421799     0.313E-02
 secdiag> predicted and actual gradient components,=    0.3501579907        0.3501636612    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760142143       0.3128123351E-02   0.1220005269E-03   0.2234152176E-03 after     40 steps, step: 0.0003121742
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348162938621E-03 -0.351923127624E-03  -168.386421799     0.795E-02
 secdiag> predicted and actual gradient components,=    0.3500430331        0.3500487031    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760142036       0.7953414058E-02   0.2854629037E-05   0.1191459014E-03 after     41 steps, step: 0.0002764253
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348224493109E-03 -0.351984684784E-03  -168.386421799     0.220E-02
 secdiag> predicted and actual gradient components,=    0.3501045889        0.3501102587    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760144714       0.2197421884E-02   0.7123303436E-04   0.6837840735E-04 after     42 steps, step: 0.0000786669
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348232582638E-03 -0.351992774938E-03  -168.386421799     0.135E-02
 secdiag> predicted and actual gradient components,=    0.3501126788        0.3501183483    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760145300       0.1350702979E-02   0.1557796248E-04   0.8681098574E-04 after     43 steps, step: 0.0000385922
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348222336726E-03 -0.351982529651E-03  -168.386421799     0.148E-02
 secdiag> predicted and actual gradient components,=    0.3501024332        0.3501081023    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760145960       0.1483574580E-02   0.1753748167E-04   0.3311544142E-04 after     44 steps, step: 0.0000905690
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348170835537E-03 -0.351931029030E-03  -168.386421799     0.227E-02
 secdiag> predicted and actual gradient components,=    0.3500509323        0.3500566014    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760146493       0.2267632038E-02   0.1418185425E-04   0.3171933343E-04 after     45 steps, step: 0.0001061997
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348124086912E-03 -0.351884280775E-03  -168.386421799     0.147E-02
 secdiag> predicted and actual gradient components,=    0.3500041838        0.3500098530    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760146903       0.1469174875E-02   0.1089368225E-04   0.2507553495E-04 after     46 steps, step: 0.0001111680
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348099936190E-03 -0.351860130337E-03  -168.386421799     0.100E-02
 secdiag> predicted and actual gradient components,=    0.3499800333        0.3499857027    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760147125       0.1004104638E-02   0.5912532001E-05   0.1680621360E-04 after     47 steps, step: 0.0000235024
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.348035889431E-03 -0.351796083919E-03  -168.386421799     0.826E-03
 secdiag> predicted and actual gradient components,=    0.3499159867        0.3499216566    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760147444       0.8260311402E-03   0.8474770231E-05   0.1438730173E-04 after     48 steps, step: 0.0000695905
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.347963893518E-03 -0.351724088119E-03  -168.386421799     0.135E-02
 secdiag> predicted and actual gradient components,=    0.3498439908        0.3498496608    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760147598       0.1349029868E-02   0.4111377661E-05   0.1258614754E-04 after     49 steps, step: 0.0000863882
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.347934121748E-03 -0.351694316521E-03  -168.386421799     0.588E-03
 secdiag> predicted and actual gradient components,=    0.3498142191        0.3498198891    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760147711       0.5881763454E-03   0.3001145629E-05   0.7112523167E-05 after     50 steps, step: 0.0000365163
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7602        -3.7601        -3.7602      0.347933773810E-03 -0.351693968639E-03  -168.386421799     0.470E-03
 secdiag> predicted and actual gradient components,=    0.3498138712        0.3498195411    
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.760147748       0.4703088426E-03   0.9796135397E-06   0.3980759139E-05 after     51 steps, step: 0.0000106482
 xmylbfgs> Smallest eigenvalue converged in   51 steps. Eigenvalue=     -3.7601477 RMS force=      0.0004703 % changes=    0.97961E-06    0.39808E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0009618513
 beig> Overlap with previous vector=      0.7514372
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.349820E+00   -0.376015E+01  0.922419E-01  0.133100E+00    0.197731E+00
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.37296929895336461        0.3427286138     after      0 steps
 mylbfgs> Energy and RMS force=    -168.42433845896263733        0.4558630727     after      1 steps, step:  0.10000    
 energy increase:    -168.424338458963     to     -168.402139607819     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.43778649790277768        0.4235777158     after      2 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.48531063485603454        0.5044737696     after      3 steps, step:  0.58610E-01
 mylbfgs> Energy and RMS force=    -168.52277776186107872        0.1890663013     after      4 steps, step:  0.24779E-01
 mylbfgs> Energy and RMS force=    -168.53562325988170301        0.1689026034     after      5 steps, step:  0.26314E-01
 mylbfgs> Energy and RMS force=    -168.55103283329930264        0.1589558664     after      6 steps, step:  0.32216E-01
 mylbfgs> Energy and RMS force=    -168.56082157643285768        0.1467350158     after      7 steps, step:  0.32132E-01
 mylbfgs> Energy and RMS force=    -168.56869508032715999        0.1044359046     after      8 steps, step:  0.16395E-01
 mylbfgs> Energy and RMS force=    -168.57411248878926813        0.9152874953E-01 after      9 steps, step:  0.13255E-01
 mylbfgs> Energy and RMS force=    -168.58139945484188615        0.9903254605E-01 after     10 steps, step:  0.26361E-01
 mylbfgs> Energy and RMS force=    -168.58387885981366594        0.1749765421     after     11 steps, step:  0.35595E-01
 mylbfgs> Energy and RMS force=    -168.58829707876321891        0.5845291934E-01 after     12 steps, step:  0.52457E-02
 mylbfgs> Energy and RMS force=    -168.58968095927278341        0.4720010044E-01 after     13 steps, step:  0.47433E-02
 mylbfgs> Energy and RMS force=    -168.59125527361337049        0.5075661639E-01 after     14 steps, step:  0.11964E-01
 mylbfgs> Energy and RMS force=    -168.59230931287666522        0.7617218191E-01 after     15 steps, step:  0.16256E-01
 mylbfgs> Energy and RMS force=    -168.59359777426723781        0.3416381050E-01 after     16 steps, step:  0.63266E-02
 mylbfgs> Energy and RMS force=    -168.59403705921394589        0.2313316895E-01 after     17 steps, step:  0.33375E-02
 mylbfgs> Energy and RMS force=    -168.59438537338780861        0.2207842816E-01 after     18 steps, step:  0.38068E-02
 mylbfgs> Energy and RMS force=    -168.59457707142146887        0.2630994686E-01 after     19 steps, step:  0.56068E-02
 mylbfgs> Energy and RMS force=    -168.59474551211377502        0.1212870441E-01 after     20 steps, step:  0.24781E-02
 bfgsts> RMS grad=    0.1229573041E-01 subspace grad=    0.1212870441E-01 unscaled EF step length=    0.9224187520E-01

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.9174         2.9174         2.9173      0.230264387824E-04 -0.201090647636E-04  -168.594745512      5.00    
 secdiag> predicted and actual gradient components,=    0.2156775177E-01    0.2156541826E-01
 xmylbfgs> Eigenvalue and RMS=     2.917449350         5.003712933     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6422         1.6422         1.6421      0.204973841846E-04 -0.188552135398E-04  -168.594745512      5.73    
 secdiag> predicted and actual gradient components,=    0.1967629886E-01    0.1967672257E-01
 xmylbfgs> Eigenvalue, RMS, % change=    1.642247682        5.730533879        77.64977738     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.30923        0.30931        0.30915      0.207778580830E-04 -0.204686280654E-04  -168.594745512      2.20    
 secdiag> predicted and actual gradient components,=    0.2062324307E-01    0.2062303777E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   0.3093063692        2.202303835        430.9453167        843.2231730     after      2 steps, step: 0.0334153640
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.26551       -0.26544       -0.26559      0.211138947463E-04 -0.213794096737E-04  -168.594745512      1.72    
 secdiag> predicted and actual gradient components,=    0.2124665221E-01    0.2124645971E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2654395160        1.717049925        216.5261201        718.6899773     after      3 steps, step: 0.0352053990
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.94563       -0.94555       -0.94570      0.217865411400E-04 -0.227321681052E-04  -168.594745512      1.99    
 secdiag> predicted and actual gradient components,=    0.2225935462E-01    0.2225935581E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.9455528471        1.990607635        71.92758534        132.7116956     after      4 steps, step: 0.0641083531
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7829        -1.7829        -1.7830      0.233197202419E-04 -0.251026572187E-04  -168.594745512      1.90    
 secdiag> predicted and actual gradient components,=    0.2421118873E-01    0.2421147632E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.782864591        1.899234736        46.96440482        85.11162781     after      5 steps, step: 0.0990014142
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.2074        -2.2073        -2.2074      0.263288997928E-04 -0.285362619934E-04  -168.594745512      3.23    
 secdiag> predicted and actual gradient components,=    0.2743258089E-01    0.2743396002E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.207293290        3.228996868        19.22846869        57.16233763     after      6 steps, step: 0.1794221271
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.8172        -2.8171        -2.8173      0.270024266911E-04 -0.298196346478E-04  -168.594745512      1.18    
 secdiag> predicted and actual gradient components,=    0.2841103067E-01    0.2841271464E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.817140732        1.181750114        21.64774500        36.71368382     after      7 steps, step: 0.0605090675
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.9892        -2.9891        -2.9893      0.271681315951E-04 -0.301573233230E-04  -168.594745512     0.776    
 secdiag> predicted and actual gradient components,=    0.2866272746E-01    0.2866400142E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -2.989124100       0.7762983934        5.753637593        26.15584980     after      8 steps, step: 0.0255935853
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.1668        -3.1668        -3.1669      0.283269635588E-04 -0.314938080237E-04  -168.594745512     0.840    
 secdiag> predicted and actual gradient components,=    0.2991038579E-01    0.2991110162E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.166777269       0.8403176249        5.609904126        11.04076817     after      9 steps, step: 0.0467270974
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.3015        -3.3014        -3.3015      0.300500870765E-04 -0.333515498312E-04  -168.594745512      1.20    
 secdiag> predicted and actual gradient components,=    0.3170081845E-01    0.3170174935E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.301397409        1.201720538        4.077671460        9.458822127     after     10 steps, step: 0.0708296552
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.4066        -3.4066        -3.4067      0.306265406493E-04 -0.340331665711E-04  -168.594745512     0.645    
 secdiag> predicted and actual gradient components,=    0.3232985361E-01    0.3233104450E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.406560916       0.6445748290        3.087087223        7.038877408     after     11 steps, step: 0.0306753870
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.4839        -3.4838        -3.4839      0.315776943296E-04 -0.350615491413E-04  -168.594745512     0.480    
 secdiag> predicted and actual gradient components,=    0.3331962174E-01    0.3332120457E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.483790497       0.4799259290        2.216826231        5.235478095     after     12 steps, step: 0.0456958806
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.5290        -3.5289        -3.5290      0.321435872479E-04 -0.356725476252E-04  -168.594745512     0.588    
 secdiag> predicted and actual gradient components,=    0.3390806744E-01    0.3390990079E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.528895917       0.5883074530        1.278173696        3.466665037     after     13 steps, step: 0.0316929000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.5924        -3.5924        -3.5925      0.328440629573E-04 -0.364365119196E-04  -168.594745512     0.394    
 secdiag> predicted and actual gradient components,=    0.3464028744E-01    0.3464227322E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.592384120       0.3943787579        1.767299981        3.022884513     after     14 steps, step: 0.0379649276
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6516        -3.6515        -3.6517      0.331525938861E-04 -0.368041903016E-04  -168.594745512     0.657    
 secdiag> predicted and actual gradient components,=    0.3497839209E-01    0.3498023155E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.651531059       0.6569756886        1.619784635        3.358458162     after     15 steps, step: 0.0438846090
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6684        -3.6683        -3.6685      0.334659138161E-04 -0.371343103041E-04  -168.594745512     0.658    
 secdiag> predicted and actual gradient components,=    0.3530011206E-01    0.3530170229E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.668330691       0.6582153008       0.4579639473        2.070330553     after     16 steps, step: 0.0378376332
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6942        -3.6941        -3.6942      0.331600984111E-04 -0.368542569618E-04  -168.594745512     0.202    
 secdiag> predicted and actual gradient components,=    0.3500717769E-01    0.3500873610E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.694092775       0.2024640949       0.6973859428        1.152156114     after     17 steps, step: 0.0193654200
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.6999        -3.6998        -3.7000      0.330830225153E-04 -0.367829287882E-04  -168.594745512     0.150    
 secdiag> predicted and actual gradient components,=    0.3493297565E-01    0.3493446666E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.699840496       0.1495027667       0.1553505145       0.8516530646     after     18 steps, step: 0.0066363051
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7076        -3.7076        -3.7077      0.330689988743E-04 -0.367766409113E-04  -168.594745512     0.165    
 secdiag> predicted and actual gradient components,=    0.3492281989E-01    0.3492421065E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.707576056       0.1652834726       0.2086419724       0.3636683605     after     19 steps, step: 0.0119372872
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7088        -3.7088        -3.7089      0.332830568652E-04 -0.369918757599E-04  -168.594745512     0.340    
 secdiag> predicted and actual gradient components,=    0.3513746631E-01    0.3513876281E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.708752507       0.3401363649       0.3172093725E-01   0.2402967265     after     20 steps, step: 0.0141240561
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7144        -3.7143        -3.7145      0.333031039759E-04 -0.370174971067E-04  -168.594745512     0.108    
 secdiag> predicted and actual gradient components,=    0.3516030054E-01    0.3516166083E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.714326857       0.1076665028       0.1500769782       0.1817503097     after     21 steps, step: 0.0040750905
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7164        -3.7164        -3.7165      0.334094333994E-04 -0.371258597056E-04  -168.594745512     0.805E-01
 secdiag> predicted and actual gradient components,=    0.3526764655E-01    0.3526905140E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.716359889       0.8050662016E-01   0.5470493522E-01   0.2046998139     after     22 steps, step: 0.0048330851
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7190        -3.7189        -3.7190      0.336254164210E-04 -0.373443974695E-04  -168.594745512     0.995E-01
 secdiag> predicted and actual gradient components,=    0.3548490695E-01    0.3548637462E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.718914429       0.9948357138E-01   0.6869048231E-01   0.1233578404     after     23 steps, step: 0.0089960965
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7209        -3.7208        -3.7209      0.340011933417E-04 -0.377220676171E-04  -168.594745512     0.263    
 secdiag> predicted and actual gradient components,=    0.3586163048E-01    0.3586316786E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.720807642       0.2626795053       0.5088176782E-01   0.1195372992     after     24 steps, step: 0.0134118792
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7241        -3.7240        -3.7241      0.341297379123E-04 -0.378538029224E-04  -168.594745512     0.875E-01
 secdiag> predicted and actual gradient components,=    0.3599177042E-01    0.3599335484E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.723998330       0.8754359379E-01   0.8567910386E-01   0.1365172766     after     25 steps, step: 0.0060468432
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7253        -3.7252        -3.7253      0.341808074609E-04 -0.379060686839E-04  -168.594745512     0.529E-01
 secdiag> predicted and actual gradient components,=    0.3604343807E-01    0.3604503010E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.725194522       0.5285114968E-01   0.3211083553E-01   0.1177624271     after     26 steps, step: 0.0029219835
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7260        -3.7260        -3.7261      0.342385980048E-04 -0.379646245960E-04  -168.594745512     0.552E-01
 secdiag> predicted and actual gradient components,=    0.3610161130E-01    0.3610321629E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.725959943       0.5524901301E-01   0.2054294163E-01   0.5264718065E-01 after     27 steps, step: 0.0031069957
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7265        -3.7264        -3.7266      0.343765168509E-04 -0.381030319545E-04  -168.594745512     0.126    
 secdiag> predicted and actual gradient components,=    0.3623977440E-01    0.3624140143E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.726448484       0.1256748645       0.1311007557E-01   0.3365032401E-01 after     28 steps, step: 0.0050463140
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7272        -3.7271        -3.7273      0.344097591949E-04 -0.381369734441E-04  -168.594745512     0.431E-01
 secdiag> predicted and actual gradient components,=    0.3627336632E-01    0.3627501423E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.727147642       0.4308226465E-01   0.1875853267E-01   0.3186614898E-01 after     29 steps, step: 0.0018013567
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7274        -3.7273        -3.7274      0.344153265246E-04 -0.381426968943E-04  -168.594745512     0.305E-01
 secdiag> predicted and actual gradient components,=    0.3627901171E-01    0.3628066044E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.727303785       0.3045782307E-01   0.4189164720E-02   0.2294691156E-01 after     30 steps, step: 0.0005418576
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7276        -3.7276        -3.7277      0.344460177359E-04 -0.381736489601E-04  -168.594745512     0.333E-01
 secdiag> predicted and actual gradient components,=    0.3630983335E-01    0.3631148664E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.727564569       0.3326643649E-01   0.6996119036E-02   0.1118499068E-01 after     31 steps, step: 0.0015521221
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7279        -3.7278        -3.7280      0.344956136473E-04 -0.382235201641E-04  -168.594745512     0.407E-01
 secdiag> predicted and actual gradient components,=    0.3635956691E-01    0.3636121626E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.727839745       0.4065495018E-01   0.7381648009E-02   0.1437725062E-01 after     32 steps, step: 0.0024173104
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7280        -3.7280        -3.7281      0.345474192329E-04 -0.382754399482E-04  -168.594745512     0.566E-01
 secdiag> predicted and actual gradient components,=    0.3641142959E-01    0.3641308126E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.727953932       0.5662443015E-01   0.3062990250E-02   0.1044441216E-01 after     33 steps, step: 0.0037201417
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7282        -3.7281        -3.7283      0.345432857216E-04 -0.382714898706E-04  -168.594745512     0.199E-01
 secdiag> predicted and actual gradient components,=    0.3640738780E-01    0.3640903065E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728137494       0.1988946885E-01   0.4923681779E-02   0.7986521217E-02 after     34 steps, step: 0.0006588176
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7283        -3.7282        -3.7283      0.345419755661E-04 -0.382702382069E-04  -168.594745512     0.150E-01
 secdiag> predicted and actual gradient components,=    0.3640610689E-01    0.3640774547E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728195950       0.1500783839E-01   0.1567931601E-02   0.6491536181E-02 after     35 steps, step: 0.0004735685
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7283        -3.7283        -3.7284      0.345476626933E-04 -0.382759862418E-04  -168.594745512     0.159E-01
 secdiag> predicted and actual gradient components,=    0.3641182447E-01    0.3641345744E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728256827       0.1586227929E-01   0.1632879455E-02   0.3200785454E-02 after     36 steps, step: 0.0010584331
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7283        -3.7283        -3.7284      0.345443101537E-04 -0.382726276200E-04  -168.594745512     0.436E-01
 secdiag> predicted and actual gradient components,=    0.3640846889E-01    0.3641010023E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728250804       0.4362655714E-01   0.1615739279E-03   0.1471308165E-02 after     37 steps, step: 0.0016757057
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7284        -3.7283        -3.7285      0.345490375935E-04 -0.382774291836E-04  -168.594745512     0.113E-01
 secdiag> predicted and actual gradient components,=    0.3641323339E-01    0.3641486392E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728324920       0.1134444615E-01   0.1987923939E-02   0.1826353223E-02 after     38 steps, step: 0.0003131510
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7284        -3.7283        -3.7285      0.345499255729E-04 -0.382783322550E-04  -168.594745512     0.751E-02
 secdiag> predicted and actual gradient components,=    0.3641412891E-01    0.3641575926E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728339985       0.7514758989E-02   0.4040677513E-03   0.2391983658E-02 after     39 steps, step: 0.0002487867
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7284        -3.7284        -3.7285      0.345491752682E-04 -0.382776008792E-04  -168.594745512     0.726E-02
 secdiag> predicted and actual gradient components,=    0.3641338807E-01    0.3641501725E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728358872       0.7256074172E-02   0.5065746581E-03   0.9106403624E-03 after     40 steps, step: 0.0006264538
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7284        -3.7284        -3.7285      0.345416407868E-04 -0.382700806369E-04  -168.594745512     0.107E-01
 secdiag> predicted and actual gradient components,=    0.3640586071E-01    0.3640748767E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728373137       0.1072800459E-01   0.3826218634E-03   0.8891945832E-03 after     41 steps, step: 0.0005852013
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7284        -3.7284        -3.7285      0.345361967504E-04 -0.382646443029E-04  -168.594745512     0.810E-02
 secdiag> predicted and actual gradient components,=    0.3640042053E-01    0.3640204393E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728380819       0.8099424579E-02   0.2060371114E-03   0.5886581864E-03 after     42 steps, step: 0.0005406385
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345351876945E-04 -0.382636398797E-04  -168.594745512     0.425E-02
 secdiag> predicted and actual gradient components,=    0.3639941379E-01    0.3640103762E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728385334       0.4245286987E-02   0.1210968458E-03   0.3271337076E-03 after     43 steps, step: 0.0001536368
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345319149062E-04 -0.382603710705E-04  -168.594745512     0.340E-02
 secdiag> predicted and actual gradient components,=    0.3639614299E-01    0.3639776669E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728389392       0.3402115603E-02   0.1088458071E-03   0.2299425211E-03 after     44 steps, step: 0.0001567119
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345265632973E-04 -0.382550233553E-04  -168.594745512     0.358E-02
 secdiag> predicted and actual gradient components,=    0.3639079333E-01    0.3639241664E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728393329       0.3583450799E-02   0.1055733029E-03   0.2144189951E-03 after     45 steps, step: 0.0002486452
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345210828527E-04 -0.382495433939E-04  -168.594745512     0.898E-02
 secdiag> predicted and actual gradient components,=    0.3638531312E-01    0.3638693738E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728393916       0.8977523034E-02   0.1575694619E-04   0.1213302325E-03 after     46 steps, step: 0.0003536980
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345199999856E-04 -0.382484643637E-04  -168.594745512     0.230E-02
 secdiag> predicted and actual gradient components,=    0.3638423217E-01    0.3638585619E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728397556       0.2303544055E-02   0.9763582520E-04   0.1133927560E-03 after     47 steps, step: 0.0000986130
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345202625454E-04 -0.382487275488E-04  -168.594745512     0.157E-02
 secdiag> predicted and actual gradient components,=    0.3638449505E-01    0.3638611930E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728398205       0.1574664150E-02   0.1738978603E-04   0.1150255943E-03 after     48 steps, step: 0.0000419563
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345199158573E-04 -0.382483816850E-04  -168.594745512     0.157E-02
 secdiag> predicted and actual gradient components,=    0.3638414877E-01    0.3638577358E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728399042       0.1570258883E-02   0.2245827939E-04   0.3984806151E-04 after     49 steps, step: 0.0001145869
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345210955004E-04 -0.382495612712E-04  -168.594745512     0.464E-02
 secdiag> predicted and actual gradient components,=    0.3638532839E-01    0.3638695299E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728399081       0.4642116880E-02   0.1035297031E-05   0.2349357618E-04 after     50 steps, step: 0.0001505785
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345203389145E-04 -0.382488055948E-04  -168.594745512     0.137E-02
 secdiag> predicted and actual gradient components,=    0.3638457225E-01    0.3638619733E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728399902       0.1370895121E-02   0.2202639104E-04   0.2306168785E-04 after     51 steps, step: 0.0000292451
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345202306846E-04 -0.382486975354E-04  -168.594745512     0.847E-03
 secdiag> predicted and actual gradient components,=    0.3638446411E-01    0.3638608936E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728400125       0.8465910574E-03   0.5975076234E-05   0.2800146596E-04 after     52 steps, step: 0.0000318258
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345203756353E-04 -0.382488426851E-04  -168.594745512     0.895E-03
 secdiag> predicted and actual gradient components,=    0.3638460916E-01    0.3638623464E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728400341       0.8951352771E-03   0.5811788144E-05   0.1178686403E-04 after     53 steps, step: 0.0000610209
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345208541717E-04 -0.382493215625E-04  -168.594745512     0.101E-02
 secdiag> predicted and actual gradient components,=    0.3638508787E-01    0.3638671391E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728400575       0.1009285524E-02   0.6280988682E-05   0.1209277646E-04 after     54 steps, step: 0.0000675491
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345216805897E-04 -0.382501478668E-04  -168.594745512     0.178E-02
 secdiag> predicted and actual gradient components,=    0.3638591423E-01    0.3638754088E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728400600       0.1778025069E-02   0.6461228252E-06   0.6927111467E-05 after     55 steps, step: 0.0000881524
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345217131041E-04 -0.382501806087E-04  -168.594745512     0.509E-03
 secdiag> predicted and actual gradient components,=    0.3638594686E-01    0.3638757345E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728400748       0.5092267101E-03   0.3992857978E-05   0.4638980778E-05 after     56 steps, step: 0.0000281248
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7285        -3.7284        -3.7285      0.345218725215E-04 -0.382503400829E-04  -168.594745512     0.406E-03
 secdiag> predicted and actual gradient components,=    0.3638610630E-01    0.3638773291E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.728400780       0.4062308488E-03   0.8382450795E-06   0.4831103024E-05 after     57 steps, step: 0.0000084572
 xmylbfgs> Smallest eigenvalue converged in   57 steps. Eigenvalue=     -3.7284008 RMS force=      0.0004062 % changes=    0.83825E-06    0.48311E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007878939
 beig> Overlap with previous vector=      0.8346201
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.363877E-01   -0.372840E+01  0.975868E-02  0.146410E+00    0.920004E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.59456916192536369        0.1182100644E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -168.59463820843001258        0.1010998706E-01 after      1 steps, step:  0.13194E-02
 mylbfgs> Energy and RMS force=    -168.59472429910181290        0.1068336434E-01 after      2 steps, step:  0.26164E-02
 mylbfgs> Energy and RMS force=    -168.59475729915587294        0.1643970742E-01 after      3 steps, step:  0.31437E-02
 mylbfgs> Energy and RMS force=    -168.59479949076717276        0.5430336628E-02 after      4 steps, step:  0.54601E-03
 mylbfgs> Energy and RMS force=    -168.59481129815407030        0.4048406561E-02 after      5 steps, step:  0.39008E-03
 mylbfgs> Energy and RMS force=    -168.59482388730134517        0.4476109295E-02 after      6 steps, step:  0.78843E-03
 mylbfgs> Energy and RMS force=    -168.59483415376089965        0.5704712309E-02 after      7 steps, step:  0.12577E-02
 mylbfgs> Energy and RMS force=    -168.59484140155424825        0.2750093777E-02 after      8 steps, step:  0.74519E-03
 mylbfgs> Energy and RMS force=    -168.59484371801232783        0.1561666208E-02 after      9 steps, step:  0.17538E-03
 mylbfgs> Energy and RMS force=    -168.59484538981672586        0.1313235755E-02 after     10 steps, step:  0.22657E-03
 mylbfgs> Energy and RMS force=    -168.59484636645740352        0.1159143636E-02 after     11 steps, step:  0.26571E-03
 mylbfgs> Energy and RMS force=    -168.59484700132489365        0.8414467778E-03 after     12 steps, step:  0.24041E-03
 mylbfgs> Energy and RMS force=    -168.59484721805392837        0.5184360505E-03 after     13 steps, step:  0.92506E-04
 mylbfgs> Energy and RMS force=    -168.59484730292950871        0.2890055797E-03 after     14 steps, step:  0.32096E-04
 mylbfgs> Energy and RMS force=    -168.59484734824894758        0.1768957550E-03 after     15 steps, step:  0.34583E-04
 mylbfgs> Energy and RMS force=    -168.59484736745611144        0.1866492753E-03 after     16 steps, step:  0.32336E-04
 mylbfgs> Energy and RMS force=    -168.59484737829137657        0.1197220228E-03 after     17 steps, step:  0.20013E-04
 mylbfgs> Energy and RMS force=    -168.59484738315586583        0.7881984150E-04 after     18 steps, step:  0.80984E-05
 mylbfgs> Energy and RMS force=    -168.59484738743284993        0.6310762589E-04 after     19 steps, step:  0.12625E-04
 mylbfgs> Energy and RMS force=    -168.59484739042619594        0.5562975487E-04 after     20 steps, step:  0.13356E-04
 bfgsts> RMS grad=    0.8699964789E-04 subspace grad=    0.5562975487E-04 unscaled EF step length=    0.9758679334E-02

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7273        -3.7272        -3.7274     -0.114976526788E-05 -0.257751921140E-05  -168.594847390     0.241    
 secdiag> predicted and actual gradient components,=    0.7138769718E-03    0.7141895277E-03
 xmylbfgs> Eigenvalue and RMS=    -3.727216786        0.2410983627     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.3071        -1.3071        -1.3072      0.548823209101E-07 -0.136202325507E-05  -168.594847390      6.21    
 secdiag> predicted and actual gradient components,=    0.7084527880E-03    0.7136246950E-03
 eigenvalue increased from       -3.7272167861 to       -1.3070810062 decreasing step to      0.01000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7260        -3.7259        -3.7261     -0.114937344620E-05 -0.257663575098E-05  -168.594847390     0.479    
 secdiag> predicted and actual gradient components,=    0.7136311524E-03    0.7144532475E-03
 xmylbfgs> Eigenvalue, RMS, % change=   -3.725942251       0.4787373027       0.3420705281E-01 after      1 steps, step: 0.0100000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7368        -3.7367        -3.7369     -0.115469697448E-05 -0.258210263837E-05  -168.594847390     0.128    
 secdiag> predicted and actual gradient components,=    0.7137028319E-03    0.7143358307E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.736732558       0.1280795784       0.2887631557       0.2546548802     after      2 steps, step: 0.0041231049
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7386        -3.7385        -3.7386     -0.115550665214E-05 -0.258305686884E-05  -168.594847390     0.964E-01
 secdiag> predicted and actual gradient components,=    0.7137751084E-03    0.7144147529E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.738496405       0.9644648355E-01   0.4718065637E-01   0.3358075717     after      3 steps, step: 0.0015873262
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7431        -3.7430        -3.7431     -0.115775259246E-05 -0.258532628550E-05  -168.594847390     0.129    
 secdiag> predicted and actual gradient components,=    0.7137868465E-03    0.7145621555E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.743011900       0.1292138442       0.1206380094       0.1677617480     after      4 steps, step: 0.0075052094
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7454        -3.7454        -3.7455     -0.115906658493E-05 -0.258635714090E-05  -168.594847390     0.180    
 secdiag> predicted and actual gradient components,=    0.7136452780E-03    0.7145558142E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.745356793       0.1802746681       0.6260800564E-01   0.1831704860     after      5 steps, step: 0.0072122255
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7475        -3.7475        -3.7476     -0.116031742436E-05 -0.258722127455E-05  -168.594847390     0.901E-01
 secdiag> predicted and actual gradient components,=    0.7134519251E-03    0.7144436111E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.747471997       0.9014504123E-01   0.5644348508E-01   0.1190161526     after      6 steps, step: 0.0041760579
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7489        -3.7488        -3.7490     -0.116133824690E-05 -0.258756949734E-05  -168.594847390     0.662E-01
 secdiag> predicted and actual gradient components,=    0.7131156252E-03    0.7141660642E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.748840900       0.6622355188E-01   0.3651536128E-01   0.9293823582E-01 after      7 steps, step: 0.0038200690
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7499        -3.7499        -3.7500     -0.116207516498E-05 -0.258785249230E-05  -168.594847390     0.737E-01
 secdiag> predicted and actual gradient components,=    0.7128886637E-03    0.7139664551E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.749860848       0.7374605271E-01   0.2719963716E-01   0.6370506640E-01 after      8 steps, step: 0.0037124568
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7508        -3.7508        -3.7509     -0.116329078992E-05 -0.258752899640E-05  -168.594847390     0.111    
 secdiag> predicted and actual gradient components,=    0.7121191032E-03    0.7132168543E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.750753014       0.1107293044       0.2378630769E-01   0.5097947507E-01 after      9 steps, step: 0.0067265058
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7517        -3.7516        -3.7518     -0.116378049597E-05 -0.258790819885E-05  -168.594847390     0.488E-01
 secdiag> predicted and actual gradient components,=    0.7120638514E-03    0.7131639201E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.751621806       0.4879881997E-01   0.2315776234E-01   0.4693856165E-01 after     10 steps, step: 0.0020976121
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7522        -3.7521        -3.7523     -0.116416839546E-05 -0.258802330677E-05  -168.594847390     0.468E-01
 secdiag> predicted and actual gradient components,=    0.7119274557E-03    0.7130140097E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.752124806       0.4684193582E-01   0.1340574928E-01   0.3656040714E-01 after     11 steps, step: 0.0018218143
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7527        -3.7527        -3.7528     -0.116483144552E-05 -0.258789145846E-05  -168.594847390     0.502E-01
 secdiag> predicted and actual gradient components,=    0.7115300065E-03    0.7126158392E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.752656006       0.5017810752E-01   0.1415531142E-01   0.2755916308E-01 after     12 steps, step: 0.0031268312
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7528        -3.7528        -3.7529     -0.116543500894E-05 -0.258739802916E-05  -168.594847390     0.102    
 secdiag> predicted and actual gradient components,=    0.7109815101E-03    0.7120420135E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.752766036       0.1017939482       0.2931973295E-02   0.1708686969E-01 after     13 steps, step: 0.0046285879
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7533        -3.7532        -3.7534     -0.116566329211E-05 -0.258763498096E-05  -168.594847390     0.318E-01
 secdiag> predicted and actual gradient components,=    0.7109858444E-03    0.7120594338E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753231397       0.3183766194E-01   0.1239893005E-01   0.1533053981E-01 after     14 steps, step: 0.0008138417
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7534        -3.7534        -3.7535     -0.116578985399E-05 -0.258766013417E-05  -168.594847390     0.225E-01
 secdiag> predicted and actual gradient components,=    0.7109351401E-03    0.7120141152E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753382928       0.2254549487E-01   0.4037177607E-02   0.1643560709E-01 after     15 steps, step: 0.0007382053
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7536        -3.7536        -3.7537     -0.116602379308E-05 -0.258760684346E-05  -168.594847390     0.260E-01
 secdiag> predicted and actual gradient components,=    0.7107915252E-03    0.7118734871E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753563625       0.2596758103E-01   0.4814031794E-02   0.8851015051E-02 after     16 steps, step: 0.0018263724
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7537        -3.7537        -3.7538     -0.116623974122E-05 -0.258748463011E-05  -168.594847390     0.469E-01
 secdiag> predicted and actual gradient components,=    0.7106224444E-03    0.7117072801E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753657469       0.4685056391E-01   0.2500043409E-02   0.7313954851E-02 after     17 steps, step: 0.0021302036
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7538        -3.7538        -3.7539     -0.116629823310E-05 -0.258754150195E-05  -168.594847390     0.168E-01
 secdiag> predicted and actual gradient components,=    0.7106216344E-03    0.7117063859E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753772753       0.1677644040E-01   0.3071160953E-02   0.5571127582E-02 after     18 steps, step: 0.0009553750
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7539        -3.7538        -3.7539     -0.116629132663E-05 -0.258758549876E-05  -168.594847390     0.134E-01
 secdiag> predicted and actual gradient components,=    0.7106470861E-03    0.7117309772E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753809879       0.1339131938E-01   0.9890253663E-03   0.4060155945E-02 after     19 steps, step: 0.0003605752
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7539        -3.7539        -3.7540     -0.116629115610E-05 -0.258763287775E-05  -168.594847390     0.127E-01
 secdiag> predicted and actual gradient components,=    0.7106708608E-03    0.7117555805E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753857089       0.1271120153E-01   0.1257633122E-02   0.2246646050E-02 after     20 steps, step: 0.0008556880
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7539        -3.7539        -3.7540     -0.116624858038E-05 -0.258768369577E-05  -168.594847390     0.270E-01
 secdiag> predicted and actual gradient components,=    0.7107175577E-03    0.7117962812E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753865319       0.2697214311E-01   0.2192377592E-03   0.1476868124E-02 after     21 steps, step: 0.0009266813
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7540     -0.116628316960E-05 -0.258767906303E-05  -168.594847390     0.794E-02
 secdiag> predicted and actual gradient components,=    0.7106979467E-03    0.7117795123E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753895232       0.7937083371E-02   0.7968671694E-03   0.1016103182E-02 after     22 steps, step: 0.0002064691
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7540     -0.116628930869E-05 -0.258767903460E-05  -168.594847390     0.570E-02
 secdiag> predicted and actual gradient components,=    0.7106948630E-03    0.7117767170E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753901412       0.5700621947E-02   0.1646110621E-03   0.9614769198E-03 after     23 steps, step: 0.0001184600
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7540     -0.116628783076E-05 -0.258768932326E-05  -168.594847390     0.681E-02
 secdiag> predicted and actual gradient components,=    0.7107007463E-03    0.7117819924E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753910218       0.6814365001E-02   0.2345866472E-03   0.3991973232E-03 after     24 steps, step: 0.0003138088
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116627936109E-05 -0.258770728578E-05  -168.594847390     0.594E-02
 secdiag> predicted and actual gradient components,=    0.7107139623E-03    0.7117941491E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753919590       0.5938452496E-02   0.2496694727E-03   0.4842555342E-03 after     25 steps, step: 0.0004106903
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116623974122E-05 -0.258775091311E-05  -168.594847390     0.943E-02
 secdiag> predicted and actual gradient components,=    0.7107555859E-03    0.7118353403E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753923757       0.9425601506E-02   0.1110010567E-03   0.3606702522E-03 after     26 steps, step: 0.0005111054
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116623681379E-05 -0.258775884276E-05  -168.594847390     0.382E-02
 secdiag> predicted and actual gradient components,=    0.7107610145E-03    0.7118395111E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753928670       0.3822030057E-02   0.1308791596E-03   0.2418800710E-03 after     27 steps, step: 0.0002045709
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116623326107E-05 -0.258776384499E-05  -168.594847390     0.237E-02
 secdiag> predicted and actual gradient components,=    0.7107652920E-03    0.7118438932E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753930143       0.2372219466E-02   0.3924257114E-04   0.1701216794E-03 after     28 steps, step: 0.0000675574
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116622081237E-05 -0.258777777162E-05  -168.594847390     0.193E-02
 secdiag> predicted and actual gradient components,=    0.7107784796E-03    0.7118576464E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753931708       0.1930614436E-02   0.4168311351E-04   0.8092566829E-04 after     29 steps, step: 0.0001346761
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116619551704E-05 -0.258780454487E-05  -168.594847390     0.316E-02
 secdiag> predicted and actual gradient components,=    0.7108045139E-03    0.7118839432E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753933107       0.3163307129E-02   0.3725325961E-04   0.7893635759E-04 after     30 steps, step: 0.0002113199
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116618136303E-05 -0.258781960838E-05  -168.594847390     0.197E-02
 secdiag> predicted and actual gradient components,=    0.7108191227E-03    0.7118987484E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753933985       0.1970325203E-02   0.2341198066E-04   0.6066523155E-04 after     31 steps, step: 0.0001416981
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116617610502E-05 -0.258782523588E-05  -168.594847390     0.111E-02
 secdiag> predicted and actual gradient components,=    0.7108245654E-03    0.7119041146E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753934364       0.1106190853E-02   0.1008194862E-04   0.3349392692E-04 after     32 steps, step: 0.0000436648
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116617013646E-05 -0.258783157392E-05  -168.594847390     0.872E-03
 secdiag> predicted and actual gradient components,=    0.7108307187E-03    0.7119100981E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753934628       0.8716397233E-03   0.7031986116E-05   0.1711393403E-04 after     33 steps, step: 0.0000580831
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116616345736E-05 -0.258783828144E-05  -168.594847390     0.154E-02
 secdiag> predicted and actual gradient components,=    0.7108374120E-03    0.7119164620E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753934754       0.1544055201E-02   0.3361709479E-05   0.1039369536E-04 after     34 steps, step: 0.0000682216
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7540        -3.7539        -3.7541     -0.116616189416E-05 -0.258783992990E-05  -168.594847390     0.485E-03
 secdiag> predicted and actual gradient components,=    0.7108390179E-03    0.7119181829E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -3.753934889       0.4852277311E-03   0.3595367068E-05   0.6957076426E-05 after     35 steps, step: 0.0000230308
 xmylbfgs> Smallest eigenvalue converged in   35 steps. Eigenvalue=     -3.7539349 RMS force=      0.0004852 % changes=    0.35954E-05    0.69571E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0013081517
 beig> Overlap with previous vector=      0.9989899
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.711918E-03   -0.375393E+01  0.189646E-03  0.161051E+00    0.197903E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.59484732292980880        0.5586566334E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -168.59484732416126462        0.8050549379E-04 after      1 steps, step:  0.17773E-04
 mylbfgs> Energy and RMS force=    -168.59484732540352070        0.2986937303E-04 after      2 steps, step:  0.34714E-05
 mylbfgs> Energy and RMS force=    -168.59484732573992005        0.2209763082E-04 after      3 steps, step:  0.22703E-05
 mylbfgs> Energy and RMS force=    -168.59484732634837201        0.1965190966E-04 after      4 steps, step:  0.58330E-05
 mylbfgs> Energy and RMS force=    -168.59484732667056051        0.3314083335E-04 after      5 steps, step:  0.77351E-05
 mylbfgs> Energy and RMS force=    -168.59484732691589670        0.1327391882E-04 after      6 steps, step:  0.32381E-05
 mylbfgs> Energy and RMS force=    -168.59484732698172138        0.7273894919E-05 after      7 steps, step:  0.97419E-06
 mylbfgs> Energy and RMS force=    -168.59484732702190968        0.6316888371E-05 after      8 steps, step:  0.10793E-05
 mylbfgs> Energy and RMS force=    -168.59484732704942189        0.7073927545E-05 after      9 steps, step:  0.12815E-05
 mylbfgs> Energy and RMS force=    -168.59484732706062005        0.4515459664E-05 after     10 steps, step:  0.94304E-06
 mylbfgs> Energy and RMS force=    -168.59484732706542331        0.1510652104E-05 after     11 steps, step:  0.28165E-06
 mylbfgs> Energy and RMS force=    -168.59484732706678756        0.1209058170E-05 after     12 steps, step:  0.16026E-06
 mylbfgs> Energy and RMS force=    -168.59484732706823706        0.1127650939E-05 after     13 steps, step:  0.24998E-06
 mylbfgs> Energy and RMS force=    -168.59484732706906129        0.1550433508E-05 after     14 steps, step:  0.30322E-06
 mylbfgs> Energy and RMS force=    -168.59484732706943078        0.6425519368E-06 after     15 steps, step:  0.15849E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0068383609
 mylbfgs> Final energy is   -168.59484732706943    
 bfgsts> RMS grad=    0.6428319705E-06 subspace grad=    0.6425519368E-06 unscaled EF step length=    0.1896458458E-03
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1229518659E-05   -0.2651196695E-05
 Converged to TS (number of iterations):          5
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7931        -3.7931        -3.7931     -0.180773813264E-02  0.180394503792E-02  -167.559228674      4.91    
 secdiag> predicted and actual gradient components,=    -1.805841585        -1.805848731    
 xmylbfgs> Eigenvalue and RMS=    -3.793072161         4.912095824     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.5551        -6.5551        -6.5551     -0.173067818923E-02  0.172412311261E-02  -167.559228674      3.38    
 secdiag> predicted and actual gradient components,=    -1.727400651        -1.727405064    
 xmylbfgs> Eigenvalue, RMS, % change=   -6.555051442        3.379505007        42.13512747     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.9106        -7.9105        -7.9106     -0.166650722531E-02  0.165859667007E-02  -167.559228674      2.26    
 secdiag> predicted and actual gradient components,=    -1.662551948        -1.662555149    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.910529270        2.258717267        17.13510919        52.05033656     after      2 steps, step: 0.0653828081
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -9.0469        -9.0469        -9.0469     -0.155165737641E-02  0.154261046470E-02  -167.559228674      1.95    
 secdiag> predicted and actual gradient components,=    -1.547133921        -1.547135957    
 xmylbfgs> Eigenvalue, RMS, % changes=   -9.046883973        1.950653556        12.56073037        27.54354470     after      3 steps, step: 0.1047552468
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -9.6363        -9.6363        -9.6363     -0.146084576630E-02  0.145120946911E-02  -167.559228674      2.51    
 secdiag> predicted and actual gradient components,=    -1.456027618        -1.456029459    
 xmylbfgs> Eigenvalue, RMS, % changes=   -9.636268739        2.510894771        6.116317244        17.90879350     after      4 steps, step: 0.0921406949
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.136        -10.136        -10.136     -0.143275909812E-02  0.142262273880E-02  -167.559228674      1.41    
 secdiag> predicted and actual gradient components,=    -1.427690918        -1.427692912    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.13633009        1.409476854        4.933356966        10.74793445     after      5 steps, step: 0.0454584572
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.520        -10.520        -10.520     -0.140538513330E-02  0.139486495596E-02  -167.559228674      1.04    
 secdiag> predicted and actual gradient components,=    -1.400125045        -1.400127368    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.52014718        1.040102021        3.648400450        8.401768799     after      6 steps, step: 0.0627328860
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -10.737        -10.737        -10.737     -0.138436898530E-02  0.137363197879E-02  -167.559228674      1.16    
 secdiag> predicted and actual gradient components,=    -1.379000482        -1.379003122    
 xmylbfgs> Eigenvalue, RMS, % changes=   -10.73697559        1.163687471        2.019455175        5.594177813     after      7 steps, step: 0.0522485029
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.003        -11.003        -11.003     -0.135848638791E-02  0.134748313988E-02  -167.559228674     0.882    
 secdiag> predicted and actual gradient components,=    -1.352984764        -1.352987795    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.00321547       0.8823320396        2.419655180        4.390246504     after      8 steps, step: 0.0726955250
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.225        -11.225        -11.225     -0.134992449605E-02  0.133869924920E-02  -167.559228674     0.780    
 secdiag> predicted and actual gradient components,=    -1.344311873        -1.344315391    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.22521203       0.7796394741        1.977660330        4.349462949     after      9 steps, step: 0.0678226386
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.338        -11.338        -11.338     -0.135285167070E-02  0.134151397924E-02  -167.559228674      1.48    
 secdiag> predicted and actual gradient components,=    -1.347182825        -1.347186981    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.33765193        1.484159579       0.9917388170        2.949785921     after     10 steps, step: 0.0980483385
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.496        -11.496        -11.496     -0.137083546821E-02  0.135933932975E-02  -167.559228674     0.615    
 secdiag> predicted and actual gradient components,=    -1.365087399        -1.365091714    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.49609794       0.6149920357        1.378259058        2.356329145     after     11 steps, step: 0.0217878228
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.560        -11.560        -11.560     -0.138976755801E-02  0.137820773048E-02  -167.559228674     0.544    
 secdiag> predicted and actual gradient components,=    -1.383987644        -1.383992055    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.55978668       0.5438558649       0.5509508228        1.921616351     after     12 steps, step: 0.0178537347
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.655        -11.655        -11.655     -0.142348745075E-02  0.141183229610E-02  -167.559228674     0.653    
 secdiag> predicted and actual gradient components,=    -1.417659873        -1.417664672    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.65511116       0.6532959339       0.8178770959        1.364321818     after     13 steps, step: 0.0421918652
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.629        -11.629        -11.629     -0.145465143879E-02  0.144302240682E-02  -167.559228674      1.76    
 secdiag> predicted and actual gradient components,=    -1.448836923        -1.448842525    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.62898224        1.762584590       0.2246879072       0.5950268596     after     14 steps, step: 0.0831258697
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.754        -11.753        -11.754     -0.144377266724E-02  0.143201913198E-02  -167.559228674     0.408    
 secdiag> predicted and actual gradient components,=    -1.437895900        -1.437901330    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.75348660       0.4080861508        1.059297249       0.8369894545     after     15 steps, step: 0.0200172876
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.777        -11.777        -11.777     -0.143833056890E-02  0.142655394188E-02  -167.559228674     0.303    
 secdiag> predicted and actual gradient components,=    -1.432442255        -1.432447760    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.77657749       0.3027236061       0.1960746512        1.253294887     after     16 steps, step: 0.0125627039
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.816        -11.816        -11.816     -0.142622864968E-02  0.141441232500E-02  -167.559228674     0.316    
 secdiag> predicted and actual gradient components,=    -1.420320487        -1.420326268    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.81627180       0.3157695482       0.3359292376       0.5313452167     after     17 steps, step: 0.0406756064
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.840        -11.840        -11.840     -0.140686392237E-02  0.139502387279E-02  -167.559228674     0.425    
 secdiag> predicted and actual gradient components,=    -1.400943898        -1.400949722    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.83999426       0.4249146884       0.2003586773       0.5356148516     after     18 steps, step: 0.0332474538
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.851        -11.851        -11.851     -0.139353916128E-02  0.138168781308E-02  -167.559228674     0.325    
 secdiag> predicted and actual gradient components,=    -1.387613487        -1.387619352    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.85129154       0.3250495772       0.9532535140E-01   0.2954930361     after     19 steps, step: 0.0230752977
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.858        -11.858        -11.858     -0.139648323747E-02  0.138462494436E-02  -167.559228674     0.144    
 secdiag> predicted and actual gradient components,=    -1.390554091        -1.390559892    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.85823715       0.1443333889       0.5857203304E-01   0.1538415504     after     20 steps, step: 0.0089012771
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.862        -11.862        -11.863     -0.139558357591E-02  0.138372110072E-02  -167.559228674     0.112    
 secdiag> predicted and actual gradient components,=    -1.389652338        -1.389658059    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.86241986       0.1123693550       0.3526018140E-01   0.9381156183E-01 after     21 steps, step: 0.0060876712
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.867        -11.867        -11.867     -0.138983499463E-02  0.137796765418E-02  -167.559228674     0.136    
 secdiag> predicted and actual gradient components,=    -1.383901324        -1.383906937    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.86728554       0.1364887393       0.4100079497E-01   0.7624651942E-01 after     22 steps, step: 0.0087524353
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.867        -11.867        -11.867     -0.138070495817E-02  0.136883767260E-02  -167.559228674     0.335    
 secdiag> predicted and actual gradient components,=    -1.374771315        -1.374776780    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.86723105       0.3346146539       0.4592162687E-03   0.4054176699E-01 after     23 steps, step: 0.0126049526
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.872        -11.872        -11.872     -0.138030792812E-02  0.136843602061E-02  -167.559228674     0.909E-01
 secdiag> predicted and actual gradient components,=    -1.374371974        -1.374377471    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.87185277       0.9093860675E-01   0.3893009496E-01   0.3847105747E-01 after     24 steps, step: 0.0034615336
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.873        -11.873        -11.873     -0.137822714120E-02  0.136635416644E-02  -167.559228674     0.639E-01
 secdiag> predicted and actual gradient components,=    -1.372290654        -1.372296152    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.87291984       0.6392786122E-01   0.8987397810E-02   0.4791399397E-01 after     25 steps, step: 0.0027408149
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.874        -11.874        -11.875     -0.137205438728E-02  0.136017990678E-02  -167.559228674     0.641E-01
 secdiag> predicted and actual gradient components,=    -1.366117147        -1.366122617    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.87442532       0.6408826407E-01   0.1267835253E-01   0.2166461089E-01 after     26 steps, step: 0.0061728606
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.876        -11.876        -11.876     -0.136280291238E-02  0.135092704545E-02  -167.559228674     0.103    
 secdiag> predicted and actual gradient components,=    -1.356864979        -1.356870402    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.87581163       0.1025927991       0.1167338491E-01   0.2435025745E-01 after     27 steps, step: 0.0065883448
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.877        -11.877        -11.878     -0.135005922468E-02  0.133818174729E-02  -167.559228674     0.673E-01
 secdiag> predicted and actual gradient components,=    -1.344120486        -1.344125831    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.87742198       0.6725389461E-01   0.1355813148E-01   0.2522993370E-01 after     28 steps, step: 0.0084209756
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.879        -11.879        -11.879     -0.134252165012E-02  0.133064298507E-02  -167.559228674     0.587E-01
 secdiag> predicted and actual gradient components,=    -1.336582318        -1.336587615    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.87860950       0.5865235813E-01   0.9997129251E-02   0.2355390530E-01 after     29 steps, step: 0.0043758106
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.880        -11.880        -11.880     -0.132167551533E-02  0.130979548453E-02  -167.559228674     0.108    
 secdiag> predicted and actual gradient components,=    -1.315735500        -1.315740679    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.87997537       0.1082129696       0.1149722568E-01   0.2149320554E-01 after     30 steps, step: 0.0117453550
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.881        -11.881        -11.881     -0.131610458411E-02  0.130422335943E-02  -167.559228674     0.852E-01
 secdiag> predicted and actual gradient components,=    -1.310163972        -1.310169111    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88116912       0.8522611663E-01   0.1004739518E-01   0.2154346568E-01 after     31 steps, step: 0.0038247265
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.882        -11.882        -11.882     -0.131533725960E-02  0.130345535769E-02  -167.559228674     0.609E-01
 secdiag> predicted and actual gradient components,=    -1.309396309        -1.309401444    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88184637       0.6092204500E-01   0.5699853751E-02   0.1574667624E-01 after     32 steps, step: 0.0014077906
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.883        -11.883        -11.883     -0.130735486374E-02  0.129547185273E-02  -167.559228674     0.449E-01
 secdiag> predicted and actual gradient components,=    -1.301413358        -1.301418453    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88295549       0.4494211228E-01   0.9333726666E-02   0.1503304841E-01 after     33 steps, step: 0.0056461517
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.883        -11.883        -11.883     -0.129556320960E-02  0.128367989976E-02  -167.559228674     0.938E-01
 secdiag> predicted and actual gradient components,=    -1.289621555        -1.289626565    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88325428       0.9379637682E-01   0.2514366190E-02   0.1184785817E-01 after     34 steps, step: 0.0065462043
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.129530130832E-02  0.128341760859E-02  -167.559228674     0.353E-01
 secdiag> predicted and actual gradient components,=    -1.289359458        -1.289364469    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88364418       0.3531961118E-01   0.3280997532E-02   0.5795281226E-02 after     35 steps, step: 0.0006822179
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.129283312981E-02  0.128094928638E-02  -167.559228674     0.200E-01
 secdiag> predicted and actual gradient components,=    -1.286891208        -1.286896200    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88378787       0.2000620879E-01   0.1209150351E-02   0.4490108211E-02 after     36 steps, step: 0.0015722097
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.129101953368E-02  0.127913561803E-02  -167.559228674     0.213E-01
 secdiag> predicted and actual gradient components,=    -1.285077576        -1.285082551    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88386007       0.2125523621E-01   0.6075033526E-03   0.1816646358E-02 after     37 steps, step: 0.0012545192
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128895569938E-02  0.127707163918E-02  -167.559228674     0.246E-01
 secdiag> predicted and actual gradient components,=    -1.283013669        -1.283018615    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88400459       0.2459902186E-01   0.1216085723E-02   0.1823581688E-02 after     38 steps, step: 0.0022513114
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128844037928E-02  0.127655651980E-02  -167.559228674     0.876E-01
 secdiag> predicted and actual gradient components,=    -1.282498450        -1.282503349    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88380379       0.8762825185E-01   0.1689652742E-02   0.4735464720E-03 after     39 steps, step: 0.0031573380
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128889446731E-02  0.127701027682E-02  -167.559228674     0.151E-01
 secdiag> predicted and actual gradient components,=    -1.282952372        -1.282957292    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88413482       0.1508370398E-01   0.2785460890E-02   0.1095855212E-02 after     40 steps, step: 0.0013070744
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128937607076E-02  0.127749186001E-02  -167.559228674     0.992E-02
 secdiag> predicted and actual gradient components,=    -1.283433965        -1.283438887    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88415503       0.9920567125E-02   0.1700490295E-03   0.2955505183E-02 after     41 steps, step: 0.0002766731
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.129033245165E-02  0.127844821193E-02  -167.559228674     0.854E-02
 secdiag> predicted and actual gradient components,=    -1.284390332        -1.284395253    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88418406       0.8542266258E-02   0.2442602609E-03   0.4143088750E-03 after     42 steps, step: 0.0006790278
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.129065747703E-02  0.127877321742E-02  -167.559228674     0.127E-01
 secdiag> predicted and actual gradient components,=    -1.284715347        -1.284720265    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88420382       0.1272716430E-01   0.1662909977E-03   0.4105508525E-03 after     43 steps, step: 0.0005517227
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.129083493769E-02  0.127895066026E-02  -167.559228674     0.643E-02
 secdiag> predicted and actual gradient components,=    -1.284892799        -1.284897714    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88422172       0.6434385375E-02   0.1506085987E-03   0.3168993460E-03 after     44 steps, step: 0.0005320017
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.129058076138E-02  0.127869647503E-02  -167.559228674     0.619E-02
 secdiag> predicted and actual gradient components,=    -1.284638618        -1.284643531    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88423060       0.6193600730E-02   0.7470491616E-04   0.2253134024E-03 after     45 steps, step: 0.0003188038
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.129015805476E-02  0.127827375931E-02  -167.559228674     0.640E-02
 secdiag> predicted and actual gradient components,=    -1.284215907        -1.284220817    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88423968       0.6401615271E-02   0.7644315385E-04   0.1511480129E-03 after     46 steps, step: 0.0004502644
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128981222483E-02  0.127792792222E-02  -167.559228674     0.639E-02
 secdiag> predicted and actual gradient components,=    -1.283870074        -1.283874981    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88424686       0.6387291687E-02   0.6038032702E-04   0.1368234347E-03 after     47 steps, step: 0.0003724722
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128950151520E-02  0.127761720492E-02  -167.559228674     0.498E-02
 secdiag> predicted and actual gradient components,=    -1.283559360        -1.283564266    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88425457       0.4983705651E-02   0.6488131299E-04   0.1252616008E-03 after     48 steps, step: 0.0003605815
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128902968754E-02  0.127714536950E-02  -167.559228674     0.695E-02
 secdiag> predicted and actual gradient components,=    -1.283087529        -1.283092433    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88426232       0.6953781143E-02   0.6520660163E-04   0.1300878723E-03 after     49 steps, step: 0.0005578997
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128855830917E-02  0.127667398507E-02  -167.559228674     0.618E-02
 secdiag> predicted and actual gradient components,=    -1.282616147        -1.282621049    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88426827       0.6183349923E-02   0.5008439275E-04   0.1152909617E-03 after     50 steps, step: 0.0005421663
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128852413113E-02  0.127663980351E-02  -167.559228674     0.313E-02
 secdiag> predicted and actual gradient components,=    -1.282581967        -1.282586869    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427183       0.3132704857E-02   0.2995296167E-04   0.8003733942E-04 after     51 steps, step: 0.0001018259
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128844031784E-02  0.127655598803E-02  -167.559228674     0.236E-02
 secdiag> predicted and actual gradient components,=    -1.282498153        -1.282503054    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427400       0.2355943323E-02   0.1821968261E-04   0.4817263883E-04 after     52 steps, step: 0.0001384100
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128824733463E-02  0.127636300331E-02  -167.559228674     0.276E-02
 secdiag> predicted and actual gradient components,=    -1.282305169        -1.282310069    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427551       0.2764083011E-02   0.1272312834E-04   0.3094280864E-04 after     53 steps, step: 0.0001803418
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128791524375E-02  0.127603091050E-02  -167.559228674     0.220E-02
 secdiag> predicted and actual gradient components,=    -1.281973077        -1.281977974    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427732       0.2204591092E-02   0.1525227678E-04   0.2797540318E-04 after     54 steps, step: 0.0002881970
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128765941932E-02  0.127577508570E-02  -167.559228674     0.438E-02
 secdiag> predicted and actual gradient components,=    -1.281717253        -1.281722147    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427772       0.4378433654E-02   0.3355949816E-05   0.1860822608E-04 after     55 steps, step: 0.0002179643
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128766490923E-02  0.127578057473E-02  -167.559228674     0.146E-02
 secdiag> predicted and actual gradient components,=    -1.281722742        -1.281727637    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427859       0.1462216910E-02   0.7330948380E-05   0.1068689795E-04 after     56 steps, step: 0.0000376062
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128765143788E-02  0.127576710310E-02  -167.559228674     0.109E-02
 secdiag> predicted and actual gradient components,=    -1.281709270        -1.281714165    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427886       0.1090886741E-02   0.2240644643E-05   0.9571592859E-05 after     57 steps, step: 0.0000335522
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128758364747E-02  0.127569931246E-02  -167.559228674     0.946E-03
 secdiag> predicted and actual gradient components,=    -1.281641480        -1.281646374    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427918       0.9463067130E-03   0.2683780900E-05   0.4924425484E-05 after     58 steps, step: 0.0000675250
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128750518459E-02  0.127562084941E-02  -167.559228674     0.224E-02
 secdiag> predicted and actual gradient components,=    -1.281563017        -1.281567911    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427932       0.2239586937E-02   0.1181748380E-05   0.3865529248E-05 after     59 steps, step: 0.0000927225
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128747208248E-02  0.127558774713E-02  -167.559228674     0.676E-03
 secdiag> predicted and actual gradient components,=    -1.281529915        -1.281534808    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427956       0.6758462323E-03   0.2060223934E-05   0.3241972289E-05 after     60 steps, step: 0.0000354294
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128747601119E-02  0.127559167569E-02  -167.559228674     0.546E-03
 secdiag> predicted and actual gradient components,=    -1.281533843        -1.281538737    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427961       0.5462649613E-03   0.4055636954E-06   0.2465787621E-05 after     61 steps, step: 0.0000113151
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128745112116E-02  0.127556678569E-02  -167.559228674     0.601E-03
 secdiag> predicted and actual gradient components,=    -1.281508953        -1.281513846    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427973       0.6010015494E-03   0.1022920993E-05   0.1428484684E-05 after     62 steps, step: 0.0000443637
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128737050559E-02  0.127548617002E-02  -167.559228674     0.192E-02
 secdiag> predicted and actual gradient components,=    -1.281428338        -1.281433229    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427971       0.1920919650E-02   0.1730688666E-06   0.8498521278E-06 after     63 steps, step: 0.0000841767
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -11.884        -11.884        -11.884     -0.128737630928E-02  0.127549197353E-02  -167.559228674     0.472E-03
 secdiag> predicted and actual gradient components,=    -1.281434141        -1.281439033    
 xmylbfgs> Eigenvalue, RMS, % changes=   -11.88427985       0.4724657763E-03   0.1193760574E-05   0.1020691710E-05 after     64 steps, step: 0.0000162105
 xmylbfgs> Smallest eigenvalue converged in   64 steps. Eigenvalue=    -11.8842799 RMS force=      0.0004725 % changes=    0.11938E-05    0.10207E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0009765216
 beig> Overlap with previous vector=      0.7991997
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.128144E+01   -0.118843E+02 -0.100000E+00  0.110000E+00    0.355715E-01
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.49275679307029918        0.2831541531     after      0 steps
 mylbfgs> Energy and RMS force=    -167.66001598119393634        0.5570748801     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.72230411291485552        0.7035177291     after      2 steps, step:  0.96518E-01
 mylbfgs> Energy and RMS force=    -167.81709156832658891        0.3213239553     after      3 steps, step:  0.27247E-01
 mylbfgs> Energy and RMS force=    -167.86626421064843839        0.2529250730     after      4 steps, step:  0.27783E-01
 mylbfgs> Energy and RMS force=    -167.90420186521370738        0.3102866907     after      5 steps, step:  0.43979E-01
 mylbfgs> Energy and RMS force=    -167.91998326921572016        0.4344221316     after      6 steps, step:  0.34863E-01
 mylbfgs> Energy and RMS force=    -167.94200779847665217        0.1923465639     after      7 steps, step:  0.82008E-02
 mylbfgs> Energy and RMS force=    -167.95528433172577820        0.1573679976     after      8 steps, step:  0.12009E-01
 mylbfgs> Energy and RMS force=    -167.96980313658991690        0.1993892512     after      9 steps, step:  0.21270E-01
 mylbfgs> Energy and RMS force=    -167.98894461326005967        0.3427944903     after     10 steps, step:  0.44283E-01
 mylbfgs> Energy and RMS force=    -168.00974664100272093        0.1919798834     after     11 steps, step:  0.35265E-01
 mylbfgs> Energy and RMS force=    -168.02383738818630832        0.1535627609     after     12 steps, step:  0.14586E-01
 mylbfgs> Energy and RMS force=    -168.04285411740150380        0.1807285810     after     13 steps, step:  0.31607E-01
 mylbfgs> Energy and RMS force=    -168.06145467389063697        0.2200515376     after     14 steps, step:  0.36291E-01
 mylbfgs> Energy and RMS force=    -168.08232527657150968        0.3155440906     after     15 steps, step:  0.78416E-01
 mylbfgs> Energy and RMS force=    -168.10966486113011342        0.2112184166     after     16 steps, step:  0.23357E-01
 mylbfgs> Energy and RMS force=    -168.13630804380784411        0.2333535090     after     17 steps, step:  0.33415E-01
 mylbfgs> Energy and RMS force=    -168.16585657409365240        0.3120665241     after     18 steps, step:  0.63623E-01
 mylbfgs> Energy and RMS force=    -168.18675108133396634        0.3461265912     after     19 steps, step:  0.77144E-01
 mylbfgs> Energy and RMS force=    -168.21686242596436500        0.2069957507     after     20 steps, step:  0.31630E-01
 bfgsts> RMS grad=    0.2072717521     subspace grad=    0.2069957507     unscaled EF step length=    0.1066010768    

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     14.324         14.324         14.324     -0.107034392641E-03  0.121358033169E-03  -168.216862426      6.85    
 secdiag> predicted and actual gradient components,=   -0.1141962129       -0.1141748317    
 xmylbfgs> Eigenvalue and RMS=     14.32375070         6.847987658     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.0946         9.0947         9.0945     -0.925654343007E-04  0.101660033522E-03  -168.216862426      4.19    
 secdiag> predicted and actual gradient components,=   -0.9711273391E-01   -0.9709420518E-01
 xmylbfgs> Eigenvalue, RMS, % change=    9.094680112        4.194073693        57.49592640     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.2407         5.2407         5.2406     -0.920446767623E-04  0.972853564747E-04  -168.216862426      3.44    
 secdiag> predicted and actual gradient components,=   -0.9466501662E-01   -0.9465143956E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    5.240732908        3.436111944        73.53832511        173.3157928     after      2 steps, step: 0.1630837554
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.7702         3.7702         3.7701     -0.108366046561E-03  0.112136227926E-03  -168.216862426      4.43    
 secdiag> predicted and actual gradient components,=   -0.1102511372       -0.1102401916    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.770228169        4.430752104        39.00307018        141.2235999     after      3 steps, step: 0.1317260454
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4849         2.4849         2.4848     -0.114598175827E-03  0.117083036059E-03  -168.216862426      2.09    
 secdiag> predicted and actual gradient components,=   -0.1158406059       -0.1158299456    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.484907040        2.094754641        51.72511920        110.9025739     after      4 steps, step: 0.0557892935
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7074         1.7074         1.7073     -0.121141796427E-03  0.122849187704E-03  -168.216862426      1.59    
 secdiag> predicted and actual gradient components,=   -0.1219954921       -0.1219850000    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.707439041        1.591949581        45.53415850        120.8118755     after      5 steps, step: 0.0714619742
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.1436         1.1437         1.1436     -0.117159770895E-03  0.118303409238E-03  -168.216862426      1.58    
 secdiag> predicted and actual gradient components,=   -0.1177315901       -0.1177212329    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.143686820        1.583270383        49.29253457        117.2716339     after      6 steps, step: 0.0685905048
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.35038        0.35043        0.35032     -0.103748306344E-03  0.104098681760E-03  -168.216862426      2.40    
 secdiag> predicted and actual gradient components,=   -0.1039234941       -0.1039127859    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.3504286044        2.400810339        226.3679979        387.2430560     after      7 steps, step: 0.1686362821
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.75757E-01   -0.75698E-01   -0.75816E-01 -0.785871451683E-04  0.785113886366E-04  -168.216862426      1.79    
 secdiag> predicted and actual gradient components,=   -0.7854926690E-01   -0.7853786329E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7569752008E-01    1.786788405        562.9327407        1610.864317     after      8 steps, step: 0.1359270163
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.35559       -0.35553       -0.35565     -0.809772789694E-04  0.806216922911E-04  -168.216862426     0.785    
 secdiag> predicted and actual gradient components,=   -0.8079948563E-01   -0.8078799578E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3555281908       0.7848833988        78.70843380        198.5656309     after      9 steps, step: 0.0311691887
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.50053       -0.50047       -0.50058     -0.811524390372E-04  0.806519127252E-04  -168.216862426     0.647    
 secdiag> predicted and actual gradient components,=   -0.8090217588E-01   -0.8089051881E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.5004677660       0.6472656503        28.96082126        84.87464623     after     10 steps, step: 0.0318630149
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.61684       -0.61678       -0.61690     -0.807365057938E-04  0.801196630960E-04  -168.216862426     0.964    
 secdiag> predicted and actual gradient components,=   -0.8042808444E-01   -0.8041619649E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.6167830097       0.9639536629        18.85837351        42.35765493     after     11 steps, step: 0.0456239179
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.72230       -0.72224       -0.72237     -0.810117388994E-04  0.802894342087E-04  -168.216862426     0.453    
 secdiag> predicted and actual gradient components,=   -0.8065058655E-01   -0.8063842851E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7222433119       0.4534555004        14.60176931        30.70648662     after     12 steps, step: 0.0461941321
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.77394       -0.77388       -0.77401     -0.810001332354E-04  0.802261906188E-04  -168.216862426     0.382    
 secdiag> predicted and actual gradient components,=   -0.8061316193E-01   -0.8060091975E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7738801963       0.3824711917        6.672464890        20.29993627     after     13 steps, step: 0.0303670463
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.81310       -0.81304       -0.81316     -0.856824808011E-04  0.848693819364E-04  -168.216862426     0.637    
 secdiag> predicted and actual gradient components,=   -0.8527593137E-01   -0.8526354683E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8130353241       0.6370280373        4.815919632        11.16704398     after     14 steps, step: 0.0481868403
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.85105       -0.85099       -0.85111     -0.873653461895E-04  0.865142955320E-04  -168.216862426     0.330    
 secdiag> predicted and actual gradient components,=   -0.8693982086E-01   -0.8692754694E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8509875131       0.3295552132        4.459782120        9.060922230     after     15 steps, step: 0.0188818055
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.87234       -0.87228       -0.87240     -0.899212057845E-04  0.890488633161E-04  -168.216862426     0.312    
 secdiag> predicted and actual gradient components,=   -0.8948503455E-01   -0.8947285478E-01
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8722801764       0.3123181294        2.441034876        6.791952159     after     16 steps, step: 0.0099853498
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.91640       -0.91634       -0.91646     -0.108933164796E-03  0.108016765608E-03  -168.216862426     0.526    
 secdiag> predicted and actual gradient components,=   -0.1084749652       -0.1084631201    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.9163405116       0.5259114554        4.808292837        7.131955608     after     17 steps, step: 0.0386269019
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.94610       -0.94604       -0.94615     -0.124908115225E-03  0.123962019643E-03  -168.216862426     0.671    
 secdiag> predicted and actual gradient components,=   -0.1244350674       -0.1244236946    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.9460413320       0.6713177763        3.139484437        7.796821668     after     18 steps, step: 0.0460481175
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.97694       -0.97688       -0.97699     -0.131258761854E-03  0.130281823374E-03  -168.216862426     0.366    
 secdiag> predicted and actual gradient components,=   -0.1307702926       -0.1307589306    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.9768847555       0.3663537440        3.157324686        6.197685405     after     19 steps, step: 0.0073158606
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.0175        -1.0175        -1.0176     -0.151258446266E-03  0.150240943839E-03  -168.216862426     0.337    
 secdiag> predicted and actual gradient components,=   -0.1507496951       -0.1507385731    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.017451786       0.3371251536        3.987120676        7.018559016     after     20 steps, step: 0.0303522064
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.0500        -1.0500        -1.0501     -0.171856003305E-03  0.170805986841E-03  -168.216862426     0.413    
 secdiag> predicted and actual gradient components,=   -0.1713309951       -0.1713202183    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.049969443       0.4133644713        3.097009838        6.960648994     after     21 steps, step: 0.0359857750
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.0592        -1.0592        -1.0593     -0.226973944422E-03  0.225914727849E-03  -168.216862426      1.19    
 secdiag> predicted and actual gradient components,=   -0.2264443361       -0.2264345566    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.059178375        1.186182122       0.8694410589        3.939524221     after     22 steps, step: 0.0962069759
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.1198        -1.1197        -1.1198     -0.229552194185E-03  0.228432413280E-03  -168.216862426     0.320    
 secdiag> predicted and actual gradient components,=   -0.2289923037       -0.2289826465    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.119743625       0.3200437621        5.408849797        6.231264094     after     23 steps, step: 0.0141411527
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.1333        -1.1333        -1.1333     -0.229107557146E-03  0.227974268398E-03  -168.216862426     0.256    
 secdiag> predicted and actual gradient components,=   -0.2285409128       -0.2285312999    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.133251704       0.2564982612        1.191975132        6.536352784     after     24 steps, step: 0.0055079974
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.1598        -1.1598        -1.1599     -0.241535973061E-03  0.240376140255E-03  -168.216862426     0.308    
 secdiag> predicted and actual gradient components,=   -0.2409560567       -0.2409467248    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.159797594       0.3075342782        2.288838202        3.453530952     after     25 steps, step: 0.0255085980
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.1882        -1.1882        -1.1883     -0.266711175954E-03  0.265522932722E-03  -168.216862426     0.451    
 secdiag> predicted and actual gradient components,=   -0.2661170543       -0.2661082641    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.188211284       0.4514696223        2.391299421        4.625404648     after     26 steps, step: 0.0494235811
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2011        -1.2011        -1.2012     -0.296920312280E-03  0.295719191541E-03  -168.216862426     0.389    
 secdiag> predicted and actual gradient components,=   -0.2963197519       -0.2963113253    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.201091148       0.3889526579        1.072346974        3.438003367     after     27 steps, step: 0.0476966583
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2104        -1.2104        -1.2105     -0.294145688571E-03  0.292935258699E-03  -168.216862426     0.138    
 secdiag> predicted and actual gradient components,=   -0.2935404736       -0.2935320115    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.210400051       0.1378428906       0.7690765169        1.833176322     after     28 steps, step: 0.0068575876
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2134        -1.2133        -1.2134     -0.294406003519E-03  0.293192632853E-03  -168.216862426     0.120    
 secdiag> predicted and actual gradient components,=   -0.2937993182       -0.2937908484    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.213340731       0.1203976769       0.2423622867        1.009574852     after     29 steps, step: 0.0030774515
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2185        -1.2185        -1.2186     -0.301039661139E-03  0.299821124685E-03  -168.216862426     0.119    
 secdiag> predicted and actual gradient components,=   -0.3004303929       -0.3004219949    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.218507110       0.1190369187       0.4239925292       0.6653272179     after     30 steps, step: 0.0121179537
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2175        -1.2174        -1.2175     -0.311059338287E-03  0.309841876259E-03  -168.216862426     0.370    
 secdiag> predicted and actual gradient components,=   -0.3104506073       -0.3104423214    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.217433282       0.3700480731       0.8820427191E-01   0.3361622368     after     31 steps, step: 0.0194285874
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2231        -1.2231        -1.2232     -0.310990647421E-03  0.309767499544E-03  -168.216862426     0.992E-01
 secdiag> predicted and actual gradient components,=   -0.3103790735       -0.3103707927    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.223119215       0.9923263979E-01   0.4648714748       0.3770772394     after     32 steps, step: 0.0028033537
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2244        -1.2243        -1.2244     -0.312336601127E-03  0.311112243025E-03  -168.216862426     0.730E-01
 secdiag> predicted and actual gradient components,=   -0.3117244221       -0.3117161647    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.224329582       0.7299188973E-01   0.9885958546E-01   0.5632714902     after     33 steps, step: 0.0031883409
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2270        -1.2269        -1.2270     -0.317837166705E-03  0.316610198581E-03  -168.216862426     0.839E-01
 secdiag> predicted and actual gradient components,=   -0.3172236826       -0.3172155134    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.226940034       0.8385627243E-01   0.2127612159       0.3114104665     after     34 steps, step: 0.0126417665
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2296        -1.2295        -1.2296     -0.323452342826E-03  0.322222787815E-03  -168.216862426     0.962E-01
 secdiag> predicted and actual gradient components,=   -0.3228375653       -0.3228294738    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.229527427       0.9622191944E-01   0.2104379690       0.4227514544     after     35 steps, step: 0.0129959588
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2287        -1.2287        -1.2288     -0.333392250297E-03  0.332163518578E-03  -168.216862426     0.296    
 secdiag> predicted and actual gradient components,=   -0.3327778844       -0.3327699854    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.228704757       0.2956975884       0.6695422677E-01   0.1436246393     after     36 steps, step: 0.0267255077
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2328        -1.2328        -1.2328     -0.330887148863E-03  0.329654370489E-03  -168.216862426     0.680E-01
 secdiag> predicted and actual gradient components,=   -0.3302707597       -0.3302627948    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.232751199       0.6800379336E-01   0.3282448493       0.2615103963     after     37 steps, step: 0.0074998318
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2335        -1.2334        -1.2335     -0.330290741289E-03  0.329057272296E-03  -168.216862426     0.597E-01
 secdiag> predicted and actual gradient components,=   -0.3296740068       -0.3296660320    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.233441705       0.5972031210E-01   0.5598198472E-01   0.3840430760     after     38 steps, step: 0.0020775582
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2355        -1.2354        -1.2355     -0.331105708227E-03  0.329870232150E-03  -168.216862426     0.697E-01
 secdiag> predicted and actual gradient components,=   -0.3304879702       -0.3304800245    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.235448893       0.6972120832E-01   0.1624663575       0.2183573903     after     39 steps, step: 0.0071156765
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2368        -1.2368        -1.2369     -0.333550480775E-03  0.332313656088E-03  -168.216862426     0.118    
 secdiag> predicted and actual gradient components,=   -0.3329320684       -0.3329241703    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.236797593       0.1175007871       0.1090476853       0.2713368770     after     40 steps, step: 0.0092598812
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2379        -1.2379        -1.2380     -0.334560642386E-03  0.333322704535E-03  -168.216862426     0.677E-01
 secdiag> predicted and actual gradient components,=   -0.3339416735       -0.3339338492    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.237910985       0.6769608758E-01   0.8994125155E-01   0.1988908580     after     41 steps, step: 0.0087092911
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2385        -1.2384        -1.2385     -0.334972373565E-03  0.333733903773E-03  -168.216862426     0.451E-01
 secdiag> predicted and actual gradient components,=   -0.3343531387       -0.3343453217    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.238442905       0.4507567010E-01   0.4295067613E-01   0.1328532973     after     42 steps, step: 0.0013019248
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2391        -1.2391        -1.2391     -0.336114278326E-03  0.334875188997E-03  -168.216862426     0.410E-01
 secdiag> predicted and actual gradient components,=   -0.3354947337       -0.3354869352    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.239062543       0.4100957476E-01   0.5000866389E-01   0.9293786096E-01 after     43 steps, step: 0.0033481834
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2398        -1.2397        -1.2398     -0.337957365986E-03  0.336717600362E-03  -168.216862426     0.492E-01
 secdiag> predicted and actual gradient components,=   -0.3373374832       -0.3373297149    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.239738913       0.4919602444E-01   0.5455744266E-01   0.1045388231     after     44 steps, step: 0.0054738586
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2398        -1.2398        -1.2398     -0.342252015145E-03  0.341012197453E-03  -168.216862426     0.105    
 secdiag> predicted and actual gradient components,=   -0.3416321063       -0.3416244015    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.239790991       0.1052827246       0.4200493462E-02   0.5875564444E-01 after     45 steps, step: 0.0097723400
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2404        -1.2404        -1.2405     -0.341160430509E-03  0.339919999504E-03  -168.216862426     0.269E-01
 secdiag> predicted and actual gradient components,=   -0.3405402150       -0.3405324929    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.240404186       0.2688345316E-01   0.4943509048E-01   0.5363350742E-01 after     46 steps, step: 0.0020902080
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2405        -1.2405        -1.2405     -0.340988687299E-03  0.339748167136E-03  -168.216862426     0.214E-01
 secdiag> predicted and actual gradient components,=   -0.3403684272       -0.3403607039    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.240493435       0.2142888681E-01   0.7194698235E-02   0.5662623201E-01 after     47 steps, step: 0.0004597892
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2407        -1.2407        -1.2408     -0.341539746614E-03  0.340299008997E-03  -168.216862426     0.259E-01
 secdiag> predicted and actual gradient components,=   -0.3409193778       -0.3409116601    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.240710862       0.2594698648E-01   0.1752434159E-01   0.2471777900E-01 after     48 steps, step: 0.0022718662
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2408        -1.2408        -1.2408     -0.342335864872E-03  0.341095066830E-03  -168.216862426     0.540E-01
 secdiag> predicted and actual gradient components,=   -0.3417154659       -0.3417077697    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.240771271       0.5398080736E-01   0.4868676231E-02   0.2239216462E-01 after     49 steps, step: 0.0036052203
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2409        -1.2409        -1.2409     -0.342537983130E-03  0.341297065887E-03  -168.216862426     0.181E-01
 secdiag> predicted and actual gradient components,=   -0.3419175245       -0.3419098263    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.240890484       0.1810482776E-01   0.9607090435E-02   0.1447529893E-01 after     50 steps, step: 0.0003714198
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2410        -1.2409        -1.2410     -0.342839000609E-03  0.341598049005E-03  -168.216862426     0.106E-01
 secdiag> predicted and actual gradient components,=   -0.3422185248       -0.3422108286    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.240924866       0.1059205867E-01   0.2770686505E-02   0.1237751076E-01 after     51 steps, step: 0.0007067822
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2410        -1.2409        -1.2410     -0.343119049944E-03  0.341878074806E-03  -168.216862426     0.994E-02
 secdiag> predicted and actual gradient components,=   -0.3424985624       -0.3424908695    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.240948244       0.9937604363E-02   0.1883849052E-02   0.4654483361E-02 after     52 steps, step: 0.0008854275
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2410        -1.2410        -1.2410     -0.343264212574E-03  0.342023197589E-03  -168.216862426     0.111E-01
 secdiag> predicted and actual gradient components,=   -0.3426437051       -0.3426360126    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.240988177       0.1109516455E-01   0.3217814740E-02   0.5101603173E-02 after     53 steps, step: 0.0008056687
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2410        -1.2410        -1.2410     -0.343237353718E-03  0.341996331116E-03  -168.216862426     0.275E-01
 secdiag> predicted and actual gradient components,=   -0.3426168424       -0.3426091472    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.240995791       0.2746769401E-01   0.6135855725E-03   0.3831380569E-02 after     54 steps, step: 0.0013947379
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2411        -1.2410        -1.2411     -0.343088172940E-03  0.341847107478E-03  -168.216862426     0.911E-02
 secdiag> predicted and actual gradient components,=   -0.3424676402       -0.3424599431    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241038691       0.9108821046E-02   0.3456778858E-02   0.4070343220E-02 after     55 steps, step: 0.0005096891
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2411        -1.2411        -1.2411     -0.342932341312E-03  0.341691261156E-03  -168.216862426     0.771E-02
 secdiag> predicted and actual gradient components,=   -0.3423118012       -0.3423041010    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241053334       0.7706963496E-02   0.1179887086E-02   0.4636625157E-02 after     56 steps, step: 0.0003994992
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2411        -1.2411        -1.2411     -0.342518415835E-03  0.341277306859E-03  -168.216862426     0.946E-02
 secdiag> predicted and actual gradient components,=   -0.3418978613       -0.3418901527    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241082099       0.9464616914E-02   0.2317697656E-02   0.3497557395E-02 after     57 steps, step: 0.0010268138
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2411        -1.2411        -1.2412     -0.341975239195E-03  0.340734106913E-03  -168.216862426     0.181E-01
 secdiag> predicted and actual gradient components,=   -0.3413546731       -0.3413469495    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241105458       0.1812217528E-01   0.1882128186E-02   0.4199782220E-02 after     58 steps, step: 0.0012649385
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2412        -1.2411        -1.2412     -0.341520376708E-03  0.340279216687E-03  -168.216862426     0.805E-02
 secdiag> predicted and actual gradient components,=   -0.3408997967       -0.3408920668    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241133107       0.8051932170E-02   0.2227730016E-02   0.4109816273E-02 after     59 steps, step: 0.0008670645
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2412        -1.2412        -1.2412     -0.341253165004E-03  0.340011984207E-03  -168.216862426     0.712E-02
 secdiag> predicted and actual gradient components,=   -0.3406325746       -0.3406248398    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241153838       0.7116252553E-02   0.1670321860E-02   0.3898014665E-02 after     60 steps, step: 0.0007215055
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2412        -1.2412        -1.2412     -0.340810193052E-03  0.339568988579E-03  -168.216862426     0.986E-02
 secdiag> predicted and actual gradient components,=   -0.3401895908       -0.3401818483    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241177605       0.9861334213E-02   0.1914854584E-02   0.3585144460E-02 after     61 steps, step: 0.0011715948
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2412        -1.2412        -1.2412     -0.340604970205E-03  0.339363758599E-03  -168.216862426     0.195E-01
 secdiag> predicted and actual gradient components,=   -0.3399843644       -0.3399766129    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241184532       0.1945436031E-01   0.5580676738E-03   0.2472911572E-02 after     62 steps, step: 0.0015361672
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2412        -1.2412        -1.2413     -0.340530623191E-03  0.339289388791E-03  -168.216862426     0.679E-02
 secdiag> predicted and actual gradient components,=   -0.3399100060       -0.3399022560    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241207379       0.6790094158E-02   0.1840752535E-02   0.2398809937E-02 after     63 steps, step: 0.0002293947
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2412        -1.2412        -1.2413     -0.340493771660E-03  0.339252528789E-03  -168.216862426     0.478E-02
 secdiag> predicted and actual gradient components,=   -0.3398731502       -0.3398654009    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241215791       0.4776912616E-02   0.6776824166E-03   0.2518422478E-02 after     64 steps, step: 0.0002020258
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2412        -1.2413     -0.340383928830E-03  0.339142677973E-03  -168.216862426     0.562E-02
 secdiag> predicted and actual gradient components,=   -0.3397633034       -0.3397555539    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241223823       0.5619627116E-02   0.6471331867E-03   0.1324811218E-02 after     65 steps, step: 0.0003778767
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2412        -1.2413     -0.340030962661E-03  0.338789710099E-03  -168.216862426     0.161E-01
 secdiag> predicted and actual gradient components,=   -0.3394103364       -0.3394025834    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241225474       0.1614085059E-01   0.1330334545E-03   0.7801657804E-03 after     66 steps, step: 0.0006627937
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2412        -1.2413     -0.340000204829E-03  0.338758941155E-03  -168.216862426     0.487E-02
 secdiag> predicted and actual gradient components,=   -0.3393795730       -0.3393718207    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241236620       0.4865740198E-02   0.8979143167E-03   0.1030946577E-02 after     67 steps, step: 0.0001526496
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2412        -1.2413     -0.339908159958E-03  0.338666893100E-03  -168.216862426     0.332E-02
 secdiag> predicted and actual gradient components,=   -0.3392875265       -0.3392797735    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241239804       0.3319587074E-02   0.2565093478E-03   0.1154421361E-02 after     68 steps, step: 0.0001346878
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2412        -1.2413     -0.339675503369E-03  0.338434232276E-03  -168.216862426     0.459E-02
 secdiag> predicted and actual gradient components,=   -0.3390548678       -0.3390471128    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241244017       0.4589329977E-02   0.3394458471E-03   0.5959543242E-03 after     69 steps, step: 0.0003039707
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2412        -1.2413     -0.339355181069E-03  0.338113904064E-03  -168.216862426     0.546E-02
 secdiag> predicted and actual gradient components,=   -0.3387345426       -0.3387267843    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241249950       0.5458795634E-02   0.4779804215E-03   0.8174246462E-03 after     70 steps, step: 0.0004297840
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2412        -1.2413     -0.338708674974E-03  0.337467399731E-03  -168.216862426     0.154E-01
 secdiag> predicted and actual gradient components,=   -0.3380880374       -0.3380802712    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241248166       0.1540476200E-01   0.1437454867E-03   0.3342356219E-03 after     71 steps, step: 0.0009519660
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.338770205161E-03  0.337528919971E-03  -168.216862426     0.331E-02
 secdiag> predicted and actual gradient components,=   -0.3381495626       -0.3381417973    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241258114       0.3309426817E-02   0.8014460746E-03   0.6577017399E-03 after     72 steps, step: 0.0001624231
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.338795115681E-03  0.337553829411E-03  -168.216862426     0.239E-02
 secdiag> predicted and actual gradient components,=   -0.3381744725       -0.3381667075    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241259227       0.2389438506E-02   0.8969545952E-04   0.8911408152E-03 after     73 steps, step: 0.0000561528
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.338727560660E-03  0.337486272343E-03  -168.216862426     0.210E-02
 secdiag> predicted and actual gradient components,=   -0.3381069165       -0.3380991505    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241261199       0.2096967981E-02   0.1588418219E-03   0.2485371389E-03 after     74 steps, step: 0.0001734796
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.338538871176E-03  0.337297580813E-03  -168.216862426     0.347E-02
 secdiag> predicted and actual gradient components,=   -0.3379182260       -0.3379104578    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241263263       0.3470067294E-02   0.1662718829E-03   0.3251134407E-03 after     75 steps, step: 0.0002993087
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.338276311680E-03  0.337035019413E-03  -168.216862426     0.302E-02
 secdiag> predicted and actual gradient components,=   -0.3376556655       -0.3376478951    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241265106       0.3022507914E-02   0.1485355741E-03   0.3148072100E-03 after     76 steps, step: 0.0004049792
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.338176860339E-03  0.336935567049E-03  -168.216862426     0.229E-02
 secdiag> predicted and actual gradient components,=   -0.3375562137       -0.3375484418    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241266215       0.2285400355E-02   0.8928764676E-04   0.2378230882E-03 after     77 steps, step: 0.0001787553
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.338115428264E-03  0.336874134121E-03  -168.216862426     0.183E-02
 secdiag> predicted and actual gradient components,=   -0.3374947812       -0.3374870084    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241267036       0.1830121941E-02   0.6615574845E-04   0.1554433361E-03 after     78 steps, step: 0.0001030467
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337969131436E-03  0.336727836526E-03  -168.216862426     0.271E-02
 secdiag> predicted and actual gradient components,=   -0.3373484840       -0.3373407092    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241267692       0.2708834314E-02   0.5287307337E-04   0.1190287868E-03 after     79 steps, step: 0.0002217401
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337941953461E-03  0.336700657840E-03  -168.216862426     0.138E-02
 secdiag> predicted and actual gradient components,=   -0.3373213057       -0.3373135301    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241268388       0.1375819620E-02   0.5604530341E-04   0.1089183471E-03 after     80 steps, step: 0.0000850280
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337915270791E-03  0.336673974772E-03  -168.216862426     0.138E-02
 secdiag> predicted and actual gradient components,=   -0.3372946228       -0.3372868465    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241268856       0.1379576404E-02   0.3776558033E-04   0.9381086257E-04 after     81 steps, step: 0.0000873586
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337858431607E-03  0.336617135048E-03  -168.216862426     0.121E-02
 secdiag> predicted and actual gradient components,=   -0.3372377833       -0.3372300057    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241269378       0.1214996784E-02   0.4202630633E-04   0.7979187079E-04 after     82 steps, step: 0.0001464202
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337757101903E-03  0.336515805316E-03  -168.216862426     0.297E-02
 secdiag> predicted and actual gradient components,=   -0.3371364536       -0.3371286747    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241269411       0.2965890575E-02   0.2654701832E-05   0.4468100705E-04 after     83 steps, step: 0.0002022863
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337773967090E-03  0.336532670019E-03  -168.216862426     0.787E-03
 secdiag> predicted and actual gradient components,=   -0.3371533186       -0.3371455394    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241269893       0.7871976737E-03   0.3883738873E-04   0.4149208953E-04 after     84 steps, step: 0.0000293028
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337778111657E-03  0.336536814558E-03  -168.216862426     0.717E-03
 secdiag> predicted and actual gradient components,=   -0.3371574631       -0.3371496840    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241270002       0.7167241081E-03   0.8768234074E-05   0.4760561940E-04 after     85 steps, step: 0.0000198380
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337768881252E-03  0.336527583841E-03  -168.216862426     0.923E-03
 secdiag> predicted and actual gradient components,=   -0.3371482325       -0.3371404531    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241270221       0.9232525538E-03   0.1765515959E-04   0.2642339211E-04 after     86 steps, step: 0.0000704082
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337745496012E-03  0.336504198600E-03  -168.216862426     0.252E-02
 secdiag> predicted and actual gradient components,=   -0.3371248473       -0.3371170672    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241270265       0.2515775688E-02   0.3511998199E-05   0.2116715717E-04 after     87 steps, step: 0.0001466156
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337741684660E-03  0.336500386993E-03  -168.216862426     0.799E-03
 secdiag> predicted and actual gradient components,=   -0.3371210358       -0.3371132554    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241270561       0.7994409461E-03   0.2388124738E-04   0.2739324474E-04 after     88 steps, step: 0.0000267924
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337732839256E-03  0.336491541418E-03  -168.216862426     0.571E-03
 secdiag> predicted and actual gradient components,=   -0.3371121903       -0.3371044096    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241270668       0.5709629727E-03   0.8624514135E-05   0.3250575946E-04 after     89 steps, step: 0.0000421801
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337719470764E-03  0.336478172812E-03  -168.216862426     0.538E-03
 secdiag> predicted and actual gradient components,=   -0.3370988218       -0.3370910405    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241270771       0.5380477151E-03   0.8259221930E-05   0.1688373535E-04 after     90 steps, step: 0.0000736025
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337686997767E-03  0.336445699730E-03  -168.216862426     0.125E-02
 secdiag> predicted and actual gradient components,=   -0.3370663487       -0.3370585671    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241270821       0.1253573855E-02   0.4078955262E-05   0.1233817686E-04 after     91 steps, step: 0.0000781755
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2413        -1.2413        -1.2413     -0.337687814721E-03  0.336446516599E-03  -168.216862426     0.295E-03
 secdiag> predicted and actual gradient components,=   -0.3370671657       -0.3370593836    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.241270896       0.2949488332E-03   0.6023429328E-05   0.1010238434E-04 after     92 steps, step: 0.0000275261
 xmylbfgs> Smallest eigenvalue converged in   92 steps. Eigenvalue=     -1.2412709 RMS force=      0.0002949 % changes=    0.60234E-05    0.10102E-04
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0013949597
 beig> Overlap with previous vector=      0.6740108
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.337059E+00   -0.124127E+01 -0.110000E+00  0.100000E+00    0.263213E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.17485120273767052        0.2090393955     after      0 steps
 mylbfgs> Energy and RMS force=    -168.19102000267517383        0.1463954827     after      1 steps, step:  0.21508E-01
 mylbfgs> Energy and RMS force=    -168.19827026914518342        0.1383155475     after      2 steps, step:  0.17380E-01
 mylbfgs> Energy and RMS force=    -168.20587145658524264        0.1006503942     after      3 steps, step:  0.20020E-01
 mylbfgs> Energy and RMS force=    -168.21071215760207451        0.1023009685     after      4 steps, step:  0.23514E-01
 mylbfgs> Energy and RMS force=    -168.21468165365988057        0.1058002354     after      5 steps, step:  0.16710E-01
 mylbfgs> Energy and RMS force=    -168.21698664673883172        0.7003527273E-01 after      6 steps, step:  0.59398E-02
 mylbfgs> Energy and RMS force=    -168.21832927093555554        0.4434638935E-01 after      7 steps, step:  0.47540E-02
 mylbfgs> Energy and RMS force=    -168.21944845202756369        0.4318262920E-01 after      8 steps, step:  0.69110E-02
 mylbfgs> Energy and RMS force=    -168.22045699119328788        0.4793160905E-01 after      9 steps, step:  0.93925E-02
 mylbfgs> Energy and RMS force=    -168.22145506810954885        0.4075310718E-01 after     10 steps, step:  0.80344E-02
 mylbfgs> Energy and RMS force=    -168.22209290165289985        0.3240891963E-01 after     11 steps, step:  0.42827E-02
 mylbfgs> Energy and RMS force=    -168.22268681771424781        0.3264066984E-01 after     12 steps, step:  0.53525E-02
 mylbfgs> Energy and RMS force=    -168.22318442223487978        0.3489441034E-01 after     13 steps, step:  0.65642E-02
 mylbfgs> Energy and RMS force=    -168.22355688215068881        0.2166351193E-01 after     14 steps, step:  0.51722E-02
 mylbfgs> Energy and RMS force=    -168.22373328042573348        0.1683956705E-01 after     15 steps, step:  0.20665E-02
 mylbfgs> Energy and RMS force=    -168.22390719700609907        0.1712016039E-01 after     16 steps, step:  0.24108E-02
 mylbfgs> Energy and RMS force=    -168.22410070931059067        0.2388905705E-01 after     17 steps, step:  0.44934E-02
 mylbfgs> Energy and RMS force=    -168.22428722726397154        0.1505278807E-01 after     18 steps, step:  0.36939E-02
 mylbfgs> Energy and RMS force=    -168.22442165306779316        0.1294965151E-01 after     19 steps, step:  0.26565E-02
 mylbfgs> Energy and RMS force=    -168.22455705801849035        0.1533826836E-01 after     20 steps, step:  0.37183E-02
 bfgsts> RMS grad=    0.6994671598E-01 subspace grad=    0.1533826836E-01 unscaled EF step length=    0.2540218426    

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.9898         7.9899         7.9898     -0.724671567724E-03  0.732661401315E-03  -168.224557058      3.39    
 secdiag> predicted and actual gradient components,=   -0.7286664845       -0.7286507187    
 xmylbfgs> Eigenvalue and RMS=     7.989875047         3.385914200     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.8185         6.8186         6.8185     -0.722772364952E-03  0.729590911590E-03  -168.224557058      3.54    
 secdiag> predicted and actual gradient components,=   -0.7261816383       -0.7261735147    
 xmylbfgs> Eigenvalue, RMS, % change=    6.818565895        3.539094097        17.17823322     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.9329         5.9330         5.9329     -0.722179179462E-03  0.728112120640E-03  -168.224557058      1.86    
 secdiag> predicted and actual gradient components,=   -0.7251456501       -0.7251373023    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.932960897        1.856643558        14.92686389        34.66926860     after      2 steps, step: 0.0352596602
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.1880         5.1880         5.1880     -0.717238596110E-03  0.722426597918E-03  -168.224557058      1.66    
 secdiag> predicted and actual gradient components,=   -0.7198325970       -0.7198252807    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.188019448        1.657898034        14.35887928        31.42907354     after      3 steps, step: 0.0598046374
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.3844         4.3844         4.3844     -0.703893079361E-03  0.708277502298E-03  -168.224557058      2.00    
 secdiag> predicted and actual gradient components,=   -0.7060852908       -0.7060801393    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.384437374        2.000888218        18.32805455        35.31863706     after      4 steps, step: 0.1019058822
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.0579         4.0579         4.0578     -0.670416002720E-03  0.674473865502E-03  -168.224557058      3.63    
 secdiag> predicted and actual gradient components,=   -0.6724449341       -0.6724413886    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.057876178        3.634129301        8.047588981        27.85061003     after      5 steps, step: 0.1617149334
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4102         3.4102         3.4102     -0.668339552249E-03  0.671749781674E-03  -168.224557058      1.19    
 secdiag> predicted and actual gradient components,=   -0.6700446670       -0.6700415935    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.410242841        1.194135826        18.99082756        28.56672029     after      6 steps, step: 0.0316893385
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.2024         3.2024         3.2024     -0.667109541268E-03  0.670311911421E-03  -168.224557058     0.861    
 secdiag> predicted and actual gradient components,=   -0.6687107263       -0.6687077244    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.202383838       0.8608062406        6.490758541        26.71423486     after      7 steps, step: 0.0245182788
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.9524         2.9524         2.9524     -0.657202566089E-03  0.660154968330E-03  -168.224557058     0.954    
 secdiag> predicted and actual gradient components,=   -0.6586787672       -0.6586758587    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.952416776       0.9542873816        8.466523569        15.50682371     after      8 steps, step: 0.0567643755
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.7235         2.7235         2.7234     -0.642115934482E-03  0.644839392777E-03  -168.224557058      1.03    
 secdiag> predicted and actual gradient components,=   -0.6434776636       -0.6434747982    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.723473764        1.025161928        8.406286651        17.58453046     after      9 steps, step: 0.0778864937
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6782         2.6783         2.6782     -0.625148080161E-03  0.627826321761E-03  -168.224557058      1.51    
 secdiag> predicted and actual gradient components,=   -0.6264872010       -0.6264839884    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.678258727        1.512247182        1.688225152        10.23642885     after     10 steps, step: 0.0776523837
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5572         2.5572         2.5572     -0.629106507915E-03  0.631663707054E-03  -168.224557058     0.499    
 secdiag> predicted and actual gradient components,=   -0.6303851075       -0.6303819730    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.557215666       0.4986864253        4.733392768        6.501528247     after     11 steps, step: 0.0195571438
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5197         2.5197         2.5197     -0.629625948335E-03  0.632145670266E-03  -168.224557058     0.409    
 secdiag> predicted and actual gradient components,=   -0.6308858093       -0.6308826735    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.519738188       0.4089769249        1.487356033        6.291151203     after     12 steps, step: 0.0105621562
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4521         2.4521         2.4521     -0.624761500120E-03  0.627213618401E-03  -168.224557058     0.436    
 secdiag> predicted and actual gradient components,=   -0.6259875593       -0.6259844157    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.452134304       0.4360691862        2.756940499        4.285302052     after     13 steps, step: 0.0334028626
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4000         2.4000         2.4000     -0.615631806312E-03  0.618031803526E-03  -168.224557058     0.701    
 secdiag> predicted and actual gradient components,=   -0.6168318049       -0.6168286795    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.400013244       0.7013656467        2.171698844        4.988511788     after     14 steps, step: 0.0462209926
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3512         2.3512         2.3511     -0.606645048379E-03  0.608996213856E-03  -168.224557058     0.340    
 secdiag> predicted and actual gradient components,=   -0.6078206311       -0.6078175733    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.351181386       0.3398169957        2.076907318        4.293710335     after     15 steps, step: 0.0381295003
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3236         2.3236         2.3236     -0.601948318774E-03  0.604271937192E-03  -168.224557058     0.282    
 secdiag> predicted and actual gradient components,=   -0.6031101280       -0.6031071601    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.323634238       0.2820488921        1.185519959        3.287049428     after     16 steps, step: 0.0199260475
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2943         2.2943         2.2943     -0.591009662799E-03  0.593303961097E-03  -168.224557058     0.417    
 secdiag> predicted and actual gradient components,=   -0.5921568119       -0.5921540346    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.294314076       0.4167953586        1.277948917        2.478619215     after     17 steps, step: 0.0445651740
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2804         2.2804         2.2803     -0.587946207560E-03  0.590226572939E-03  -168.224557058     0.454    
 secdiag> predicted and actual gradient components,=   -0.5890863902       -0.5890837402    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.280380991       0.4540965007       0.6109981388        1.896755300     after     18 steps, step: 0.0203279908
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2684         2.2684         2.2684     -0.589128697953E-03  0.591397079660E-03  -168.224557058     0.212    
 secdiag> predicted and actual gradient components,=   -0.5902628888       -0.5902602369    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.268397211       0.2119858126       0.5282928204        1.142518819     after     19 steps, step: 0.0052116629
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2592         2.2593         2.2592     -0.589733863563E-03  0.591993111641E-03  -168.224557058     0.182    
 secdiag> predicted and actual gradient components,=   -0.5908634876       -0.5908608676    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.259263563       0.1820430245       0.4042754825       0.9347040612     after     20 steps, step: 0.0074471533
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2499         2.2499         2.2499     -0.589297011430E-03  0.591546915928E-03  -168.224557058     0.227    
 secdiag> predicted and actual gradient components,=   -0.5904219637       -0.5904193988    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.249919976       0.2271974707       0.4152852711       0.8212396501     after     21 steps, step: 0.0113525956
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2293         2.2294         2.2293     -0.588546525563E-03  0.590775867067E-03  -168.224557058     0.303    
 secdiag> predicted and actual gradient components,=   -0.5896611963       -0.5896587742    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.229357078       0.3026680420       0.9223689980        1.341484732     after     22 steps, step: 0.0297163485
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2368         2.2369         2.2368     -0.584816383963E-03  0.587053225047E-03  -168.224557058     0.824    
 secdiag> predicted and actual gradient components,=   -0.5859348045       -0.5859324776    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.236856530       0.8241683607       0.3352674791       0.5840091157     after     23 steps, step: 0.0523100838
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2062         2.2062         2.2062     -0.586229257095E-03  0.588435484417E-03  -168.224557058     0.220    
 secdiag> predicted and actual gradient components,=   -0.5873323708       -0.5873300645    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.206242831       0.2203781143        1.387594256        1.047674625     after     24 steps, step: 0.0130612795
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2000         2.2000         2.2000     -0.586263828325E-03  0.588463825210E-03  -168.224557058     0.168    
 secdiag> predicted and actual gradient components,=   -0.5873638268       -0.5873615324    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.200012425       0.1676956493       0.2831987044        1.674722610     after     25 steps, step: 0.0040552598
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1857         2.1857         2.1857     -0.585112107984E-03  0.587297805993E-03  -168.224557058     0.211    
 secdiag> predicted and actual gradient components,=   -0.5862049570       -0.5862027407    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.185713493       0.2109888503       0.6541997293       0.9392511189     after     26 steps, step: 0.0210876737
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1676         2.1676         2.1676     -0.582380259800E-03  0.584547890526E-03  -168.224557058     0.252    
 secdiag> predicted and actual gradient components,=   -0.5834640752       -0.5834620099    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.167646111       0.2519147117       0.8335023911        1.493154891     after     27 steps, step: 0.0329961916
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1686         2.1686         2.1685     -0.572427440204E-03  0.574595996341E-03  -168.224557058     0.775    
 secdiag> predicted and actual gradient components,=   -0.5735117183       -0.5735101341    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.168571458       0.7748123652       0.4267083217E-01   0.7904758965     after     28 steps, step: 0.0828002515
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1364         2.1364         2.1364     -0.572330829272E-03  0.574467238607E-03  -168.224557058     0.209    
 secdiag> predicted and actual gradient components,=   -0.5733990339       -0.5733974005    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.136424529       0.2091692150        1.504706995        1.461394092     after     29 steps, step: 0.0072468836
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1292         2.1292         2.1291     -0.571740873454E-03  0.573870036305E-03  -168.224557058     0.178    
 secdiag> predicted and actual gradient components,=   -0.5728054549       -0.5728038368    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.129177923       0.1776425593       0.3403476204        1.850175850     after     30 steps, step: 0.0049779452
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1115         2.1115         2.1115     -0.565866881857E-03  0.567978377887E-03  -168.224557058     0.212    
 secdiag> predicted and actual gradient components,=   -0.5669226299       -0.5669212032    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.111511062       0.2124770784       0.8366928002        1.179888085     after     31 steps, step: 0.0349700211
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0970         2.0970         2.0970     -0.552730921640E-03  0.554827915153E-03  -168.224557058     0.542    
 secdiag> predicted and actual gradient components,=   -0.5537794184       -0.5537782845    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.097008456       0.5423999586       0.6915854664        1.534064712     after     32 steps, step: 0.0662963408
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0757         2.0757         2.0757     -0.543805380772E-03  0.545881053966E-03  -168.224557058     0.268    
 secdiag> predicted and actual gradient components,=   -0.5448432174       -0.5448422809    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.075688092       0.2683913357        1.027146817        1.725835882     after     33 steps, step: 0.0424772219
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0604         2.0604         2.0603     -0.534921685016E-03  0.536982047407E-03  -168.224557058     0.210    
 secdiag> predicted and actual gradient components,=   -0.5359518662       -0.5359510886    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.060377359       0.2096867202       0.7431033316        1.777882911     after     34 steps, step: 0.0391889018
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0448         2.0448         2.0448     -0.520892883600E-03  0.522937656456E-03  -168.224557058     0.291    
 secdiag> predicted and actual gradient components,=   -0.5219152700       -0.5219146796    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.044788054       0.2906208923       0.7623921884        1.511160882     after     35 steps, step: 0.0581654762
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0300         2.0300         2.0300     -0.500092328139E-03  0.502122359734E-03  -168.224557058     0.385    
 secdiag> predicted and actual gradient components,=   -0.5011073439       -0.5011069753    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.030047074       0.3846418076       0.7261398155        1.494068037     after     36 steps, step: 0.0806777612
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0168         2.0168         2.0168     -0.494460916315E-03  0.496477709731E-03  -168.224557058     0.199    
 secdiag> predicted and actual gradient components,=   -0.4954693130       -0.4954689836    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.016809206       0.1987176882       0.6563768206        1.387282850     after     37 steps, step: 0.0222049436
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0053         2.0053         2.0053     -0.489538184723E-03  0.491543486049E-03  -168.224557058     0.172    
 secdiag> predicted and actual gradient components,=   -0.4905408354       -0.4905405114    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.005317474       0.1723342191       0.5730629713        1.233201244     after     38 steps, step: 0.0223125540
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9971         1.9972         1.9971     -0.485248816801E-03  0.487245955810E-03  -168.224557058     0.218    
 secdiag> predicted and actual gradient components,=   -0.4862473863       -0.4862470724    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.997155547       0.2182072608       0.4086775892       0.9840825404     after     39 steps, step: 0.0205285950
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9835         1.9836         1.9835     -0.474780695725E-03  0.476764234946E-03  -168.224557058     0.235    
 secdiag> predicted and actual gradient components,=   -0.4757724653       -0.4757720956    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.983556665       0.2347858726       0.6855807412        1.097060145     after     40 steps, step: 0.0489910178
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9721         1.9721         1.9721     -0.468858362552E-03  0.470830487899E-03  -168.224557058     0.195    
 secdiag> predicted and actual gradient components,=   -0.4698444252       -0.4698440390    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.972143387       0.1952651181       0.5787245298        1.268272895     after     41 steps, step: 0.0303848391
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9631         1.9632         1.9631     -0.463622745286E-03  0.465585885706E-03  -168.224557058     0.202    
 secdiag> predicted and actual gradient components,=   -0.4646043155       -0.4646039037    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.963159173       0.2017578018       0.4576406157        1.039013624     after     42 steps, step: 0.0297266825
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9585         1.9585         1.9585     -0.461359594510E-03  0.463318068682E-03  -168.224557058     0.179    
 secdiag> predicted and actual gradient components,=   -0.4623388316       -0.4623384049    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.958493250       0.1792912881       0.2382404801       0.6969713810     after     43 steps, step: 0.0173676856
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9551         1.9551         1.9551     -0.462120686706E-03  0.464075809447E-03  -168.224557058     0.117    
 secdiag> predicted and actual gradient components,=   -0.4630982481       -0.4630978345    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.955141930       0.1174677737       0.1714105732       0.4100594226     after     44 steps, step: 0.0036001740
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9510         1.9510         1.9510     -0.463916007760E-03  0.465867010547E-03  -168.224557058     0.104    
 secdiag> predicted and actual gradient components,=   -0.4648915092       -0.4648911434    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.951022111       0.1044446688       0.2111620675       0.3829345948     after     45 steps, step: 0.0079739714
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9479         1.9479         1.9479     -0.464546596191E-03  0.466494465940E-03  -168.224557058     0.154    
 secdiag> predicted and actual gradient components,=   -0.4655205311       -0.4655201997    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.947889226       0.1542634631       0.1608348929       0.3723365827     after     46 steps, step: 0.0086379312
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9437         1.9437         1.9437     -0.464635695749E-03  0.466579423744E-03  -168.224557058     0.889E-01
 secdiag> predicted and actual gradient components,=   -0.4656075597       -0.4656072826    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.943747909       0.8885190768E-01   0.2130583013       0.3742358663     after     47 steps, step: 0.0130639828
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9412         1.9412         1.9412     -0.463618121245E-03  0.465559336646E-03  -168.224557058     0.148    
 secdiag> predicted and actual gradient components,=   -0.4645887289       -0.4645884953    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.941235892       0.1478848751       0.1294029876       0.3427369927     after     48 steps, step: 0.0169001528
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9393         1.9393         1.9393     -0.462985571914E-03  0.464924868652E-03  -168.224557058     0.841E-01
 secdiag> predicted and actual gradient components,=   -0.4639552203       -0.4639550038    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.939317599       0.8411893490E-01   0.9891587778E-01   0.2284468654     after     49 steps, step: 0.0089291103
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9385         1.9386         1.9385     -0.462735771663E-03  0.464674307665E-03  -168.224557058     0.617E-01
 secdiag> predicted and actual gradient components,=   -0.4637050397       -0.4637048168    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.938556823       0.6168253292E-01   0.3924446799E-01   0.1381991648     after     50 steps, step: 0.0016677397
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9374         1.9374         1.9374     -0.462031402407E-03  0.463968806798E-03  -168.224557058     0.561E-01
 secdiag> predicted and actual gradient components,=   -0.4630001046       -0.4629998846    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.937425380       0.5608221181E-01   0.5839929018E-01   0.9766667666E-01 after     51 steps, step: 0.0066233076
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9376         1.9376         1.9376     -0.461334084946E-03  0.463271657679E-03  -168.224557058     0.113    
 secdiag> predicted and actual gradient components,=   -0.4623028713       -0.4623026775    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.937593982       0.1125581564       0.8701625457E-02   0.4969258303E-01 after     52 steps, step: 0.0071209614
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9370         1.9370         1.9369     -0.461634276093E-03  0.463571230910E-03  -168.224557058     0.228E-01
 secdiag> predicted and actual gradient components,=   -0.4626027535       -0.4626025519    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936976055       0.2282687456E-01   0.3190162244E-01   0.2319722102E-01 after     53 steps, step: 0.0021944696
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9369         1.9369         1.9369     -0.461627721819E-03  0.463564600921E-03  -168.224557058     0.161E-01
 secdiag> predicted and actual gradient components,=   -0.4625961614       -0.4625959641    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936900345       0.1611446562E-01   0.3908827495E-02   0.3581169691E-01 after     54 steps, step: 0.0009675414
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9368         1.9368         1.9368     -0.461507270245E-03  0.463444045380E-03  -168.224557058     0.127E-01
 secdiag> predicted and actual gradient components,=   -0.4624756578       -0.4624754722    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936796356       0.1266668350E-01   0.5369155504E-02   0.9278192870E-02 after     55 steps, step: 0.0026140641
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9368         1.9368         1.9368     -0.461454809255E-03  0.463391621167E-03  -168.224557058     0.450E-01
 secdiag> predicted and actual gradient components,=   -0.4624232152       -0.4624230397    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936833348       0.4501896909E-01   0.1909910035E-02   0.3459142923E-02 after     56 steps, step: 0.0014666826
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9367     -0.461432721806E-03  0.463369435948E-03  -168.224557058     0.864E-02
 secdiag> predicted and actual gradient components,=   -0.4624010789       -0.4624009014    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936735566       0.8635051371E-02   0.5048766512E-02   0.3138760050E-02 after     57 steps, step: 0.0004450868
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9367     -0.461425865154E-03  0.463362566848E-03  -168.224557058     0.521E-02
 secdiag> predicted and actual gradient components,=   -0.4623942160       -0.4623940378    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936723091       0.5205014504E-02   0.6441513823E-03   0.5692950416E-02 after     58 steps, step: 0.0002509144
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9367     -0.461418188792E-03  0.463354875166E-03  -168.224557058     0.594E-02
 secdiag> predicted and actual gradient components,=   -0.4623865320       -0.4623863539    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936707722       0.5938467611E-02   0.7935416369E-03   0.1437698131E-02 after     59 steps, step: 0.0005660564
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9367     -0.461431844911E-03  0.463368529438E-03  -168.224557058     0.158E-01
 secdiag> predicted and actual gradient components,=   -0.4624001872       -0.4624000079    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936705837       0.1583619453E-01   0.9736698783E-04   0.8909093973E-03 after     60 steps, step: 0.0005619454
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9367     -0.461437516321E-03  0.463374189991E-03  -168.224557058     0.428E-02
 secdiag> predicted and actual gradient components,=   -0.4624058532       -0.4624056753    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936695029       0.4275638837E-02   0.5580438221E-03   0.6554113532E-03 after     61 steps, step: 0.0001221514
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9367     -0.461448582769E-03  0.463385254506E-03  -168.224557058     0.247E-02
 secdiag> predicted and actual gradient components,=   -0.4624169186       -0.4624167413    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936693007       0.2468955156E-02   0.1043990678E-03   0.6624434724E-03 after     62 steps, step: 0.0000810477
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.461469189815E-03  0.463405859875E-03  -168.224557058     0.277E-02
 secdiag> predicted and actual gradient components,=   -0.4624375248       -0.4624373480    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936691381       0.2770977174E-02   0.8397148351E-04   0.1883706390E-03 after     63 steps, step: 0.0001251966
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.461515825776E-03  0.463452493193E-03  -168.224557058     0.332E-02
 secdiag> predicted and actual gradient components,=   -0.4624841595       -0.4624839832    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936688840       0.3324286604E-02   0.1312083971E-03   0.2151799907E-03 after     64 steps, step: 0.0001896600
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.461623391317E-03  0.463560057653E-03  -168.224557058     0.650E-02
 secdiag> predicted and actual gradient components,=   -0.4625917245       -0.4625915484    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936687685       0.6502594295E-02   0.5962735807E-04   0.1908358334E-03 after     65 steps, step: 0.0003675461
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.461635188344E-03  0.463571852407E-03  -168.224557058     0.244E-02
 secdiag> predicted and actual gradient components,=   -0.4626035204       -0.4626033441    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936685314       0.2439726035E-02   0.1224347009E-03   0.1820621320E-03 after     66 steps, step: 0.0000695448
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.461649385983E-03  0.463586048994E-03  -168.224557058     0.226E-02
 secdiag> predicted and actual gradient components,=   -0.4626177175       -0.4626175409    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936684399       0.2264583029E-02   0.4721456614E-04   0.1696493249E-03 after     67 steps, step: 0.0000551151
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.461732873788E-03  0.463669534724E-03  -168.224557058     0.246E-02
 secdiag> predicted and actual gradient components,=   -0.4627012043       -0.4627010269    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936682327       0.2464103025E-02   0.1069886447E-03   0.1542032613E-03 after     68 steps, step: 0.0002284320
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.461872593434E-03  0.463809253688E-03  -168.224557058     0.623E-02
 secdiag> predicted and actual gradient components,=   -0.4628409236       -0.4628407444    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936681563       0.6227101836E-02   0.3947011542E-04   0.1464588023E-03 after     69 steps, step: 0.0003772291
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.461910129843E-03  0.463846787994E-03  -168.224557058     0.218E-02
 secdiag> predicted and actual gradient components,=   -0.4628784589       -0.4628782801    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936679450       0.2180403452E-02   0.1090927660E-03   0.1485629245E-03 after     70 steps, step: 0.0001083097
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.461944864441E-03  0.463881521682E-03  -168.224557058     0.168E-02
 secdiag> predicted and actual gradient components,=   -0.4629131931       -0.4629130143    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936678600       0.1682606231E-02   0.4389082182E-04   0.1529836357E-03 after     71 steps, step: 0.0001037344
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.462019698745E-03  0.463956354963E-03  -168.224557058     0.217E-02
 secdiag> predicted and actual gradient components,=   -0.4629880269       -0.4629878479    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936677491       0.2173060119E-02   0.5725909211E-04   0.1011499391E-03 after     72 steps, step: 0.0002140270
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.462152276697E-03  0.464088930755E-03  -168.224557058     0.274E-02
 secdiag> predicted and actual gradient components,=   -0.4631206037       -0.4631204242    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936675420       0.2742258952E-02   0.1069374572E-03   0.1641966105E-03 after     73 steps, step: 0.0003794777
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.462406572467E-03  0.464343226156E-03  -168.224557058     0.628E-02
 secdiag> predicted and actual gradient components,=   -0.4633748993       -0.4633747190    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936674974       0.6276003913E-02   0.2305757303E-04   0.1299950549E-03 after     74 steps, step: 0.0007496417
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.462395014210E-03  0.464331665540E-03  -168.224557058     0.174E-02
 secdiag> predicted and actual gradient components,=   -0.4633633399       -0.4633631589    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936672619       0.1736166344E-02   0.1215869694E-03   0.1446445705E-03 after     75 steps, step: 0.0000823796
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9367         1.9367         1.9366     -0.462376263727E-03  0.464312914517E-03  -168.224557058     0.147E-02
 secdiag> predicted and actual gradient components,=   -0.4633445891       -0.4633444081    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936672125       0.1472970255E-02   0.2547304484E-04   0.1470600452E-03 after     76 steps, step: 0.0000696097
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.462407289604E-03  0.464343939399E-03  -168.224557058     0.257E-02
 secdiag> predicted and actual gradient components,=   -0.4633756145       -0.4633754329    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936671079       0.2567555215E-02   0.5405193352E-04   0.7952499213E-04 after     77 steps, step: 0.0001740260
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.462509848319E-03  0.464446497176E-03  -168.224557058     0.332E-02
 secdiag> predicted and actual gradient components,=   -0.4634781727       -0.4634779900    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936670174       0.3324181107E-02   0.4673598609E-04   0.1007879449E-03 after     78 steps, step: 0.0003435471
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.462562778097E-03  0.464499426101E-03  -168.224557058     0.191E-02
 secdiag> predicted and actual gradient components,=   -0.4635311021       -0.4635309192    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936669294       0.1907725551E-02   0.4539292606E-04   0.9212893336E-04 after     79 steps, step: 0.0001497919
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.462703955549E-03  0.464640602416E-03  -168.224557058     0.161E-02
 secdiag> predicted and actual gradient components,=   -0.4636722790       -0.4636720952    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936668245       0.1614721401E-02   0.5421183848E-04   0.9960478914E-04 after     80 steps, step: 0.0004027099
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.462788535515E-03  0.464725181786E-03  -168.224557058     0.170E-02
 secdiag> predicted and actual gradient components,=   -0.4637568587       -0.4637566745    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936667490       0.1704823195E-02   0.3897862663E-04   0.9319048624E-04 after     81 steps, step: 0.0002524435
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463102299847E-03  0.465038944839E-03  -168.224557058     0.395E-02
 secdiag> predicted and actual gradient components,=   -0.4640706223       -0.4640704366    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936666216       0.3947438533E-02   0.6575924121E-04   0.1047378935E-03 after     82 steps, step: 0.0009575414
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463110654408E-03  0.465047297865E-03  -168.224557058     0.160E-02
 secdiag> predicted and actual gradient components,=   -0.4640789761       -0.4640787910    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936664694       0.1604384506E-02   0.7859537617E-04   0.1443546691E-03 after     83 steps, step: 0.0001201797
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463078859610E-03  0.465015502300E-03  -168.224557058     0.163E-02
 secdiag> predicted and actual gradient components,=   -0.4640471810       -0.4640469963    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936664022       0.1629320262E-02   0.3469840920E-04   0.1132938126E-03 after     84 steps, step: 0.0001205308
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463072921690E-03  0.465009563356E-03  -168.224557058     0.244E-02
 secdiag> predicted and actual gradient components,=   -0.4640412425       -0.4640410585    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936662888       0.2444003690E-02   0.5856428527E-04   0.9326271480E-04 after     85 steps, step: 0.0002317580
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463168107785E-03  0.465104749850E-03  -168.224557058     0.533E-02
 secdiag> predicted and actual gradient components,=   -0.4641364288       -0.4641362457    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936663300       0.5334761789E-02   0.2130562673E-04   0.3725864607E-04 after     86 steps, step: 0.0004497259
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463145277280E-03  0.465081917952E-03  -168.224557058     0.116E-02
 secdiag> predicted and actual gradient components,=   -0.4641135976       -0.4641134140    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936661944       0.1161734879E-02   0.7003048974E-04   0.4872484809E-04 after     87 steps, step: 0.0001586160
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463163315516E-03  0.465099956045E-03  -168.224557058     0.102E-02
 secdiag> predicted and actual gradient components,=   -0.4641316358       -0.4641314520    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936661759       0.1016940273E-02   0.9557952679E-05   0.7958844911E-04 after     88 steps, step: 0.0000519491
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463250841392E-03  0.465187481268E-03  -168.224557058     0.136E-02
 secdiag> predicted and actual gradient components,=   -0.4642191613       -0.4642189776    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936661165       0.1364472956E-02   0.3066459076E-04   0.4022254637E-04 after     89 steps, step: 0.0002633277
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463342804466E-03  0.465279443887E-03  -168.224557058     0.189E-02
 secdiag> predicted and actual gradient components,=   -0.4643111242       -0.4643109406    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936660643       0.1891837590E-02   0.2696739460E-04   0.5763199363E-04 after     90 steps, step: 0.0002705875
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463447607899E-03  0.465384247036E-03  -168.224557058     0.164E-02
 secdiag> predicted and actual gradient components,=   -0.4644159275       -0.4644157445    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936660334       0.1641097226E-02   0.1597148666E-04   0.4293888557E-04 after     91 steps, step: 0.0003172427
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463422533102E-03  0.465359171955E-03  -168.224557058     0.650E-03
 secdiag> predicted and actual gradient components,=   -0.4643908525       -0.4643906694    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936660134       0.6498271837E-03   0.1029949852E-04   0.2627098683E-04 after     92 steps, step: 0.0000816279
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463416630140E-03  0.465353269021E-03  -168.224557058     0.550E-03
 secdiag> predicted and actual gradient components,=   -0.4643849496       -0.4643847665    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936660041       0.5498012939E-03   0.4794857061E-05   0.1509435608E-04 after     93 steps, step: 0.0000332317
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463432993854E-03  0.465369632565E-03  -168.224557058     0.623E-03
 secdiag> predicted and actual gradient components,=   -0.4644013132       -0.4644011302    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936659921       0.6227111740E-03   0.6193521077E-05   0.1098837844E-04 after     94 steps, step: 0.0000510065
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463480206491E-03  0.465416845032E-03  -168.224557058     0.184E-02
 secdiag> predicted and actual gradient components,=   -0.4644485258       -0.4644483428    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936659850       0.1835981545E-02   0.3693977884E-05   0.9887499190E-05 after     95 steps, step: 0.0001321505
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463500980146E-03  0.465437618544E-03  -168.224557058     0.642E-03
 secdiag> predicted and actual gradient components,=   -0.4644692993       -0.4644691163    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936659666       0.6416188843E-03   0.9494667342E-05   0.1318864558E-04 after     96 steps, step: 0.0000546461
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9366         1.9367         1.9366     -0.463518304883E-03  0.465454943310E-03  -168.224557058     0.439E-03
 secdiag> predicted and actual gradient components,=   -0.4644866241       -0.4644864410    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.936659599       0.4390084181E-03   0.3464100374E-05   0.1295876804E-04 after     97 steps, step: 0.0000435168
 xmylbfgs> Smallest eigenvalue converged in   97 steps. Eigenvalue=      1.9366596 RMS force=      0.0004390 % changes=    0.34641E-05    0.12959E-04
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0008830600
 beig> Overlap with previous vector=      0.6193270
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.464486E+00    0.193666E+01 -0.300000E+00  0.100000E+00    0.263213E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.90449005302491514        0.3717236819     after      0 steps
 mylbfgs> Energy and RMS force=    -167.92698001031743615        0.4891808408     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.96436187921753458        0.1337265848     after      2 steps, step:  0.51090E-01
 mylbfgs> Energy and RMS force=    -167.97247588122064599        0.1500901159     after      3 steps, step:  0.44110E-01
 mylbfgs> Energy and RMS force=    -167.97917856772329515        0.1132154091     after      4 steps, step:  0.16419E-01
 mylbfgs> Energy and RMS force=    -167.98196296806261785        0.4917289459E-01 after      5 steps, step:  0.10060E-01
 mylbfgs> Energy and RMS force=    -167.98342125709916672        0.3762950204E-01 after      6 steps, step:  0.51933E-02
 mylbfgs> Energy and RMS force=    -167.98495166759192898        0.4813064525E-01 after      7 steps, step:  0.10844E-01
 mylbfgs> Energy and RMS force=    -167.98539755759182412        0.6186925556E-01 after      8 steps, step:  0.78924E-02
 mylbfgs> Energy and RMS force=    -167.98602141722614078        0.2363814532E-01 after      9 steps, step:  0.21626E-02
 mylbfgs> Energy and RMS force=    -167.98631378118588486        0.1721530040E-01 after     10 steps, step:  0.22080E-02
 mylbfgs> Energy and RMS force=    -167.98659729572727883        0.1949640943E-01 after     11 steps, step:  0.34000E-02
 mylbfgs> Energy and RMS force=    -167.98696967008362435        0.2193584562E-01 after     12 steps, step:  0.57611E-02
 energy increase:    -167.986969670084     to     -167.986811594487     decreasing step to  0.82480122E-03
 mylbfgs> Energy and RMS force=    -167.98703136714615880        0.1802760482E-01 after     13 steps, step:  0.82480E-03
 mylbfgs> Energy and RMS force=    -167.98722832030125574        0.1020179935E-01 after     14 steps, step:  0.43464E-02
 mylbfgs> Energy and RMS force=    -167.98731648427141749        0.9548041439E-02 after     15 steps, step:  0.19264E-02
 mylbfgs> Energy and RMS force=    -167.98739829582112293        0.1799753891E-01 after     16 steps, step:  0.43669E-02
 mylbfgs> Energy and RMS force=    -167.98745508051575825        0.8997458772E-02 after     17 steps, step:  0.14776E-02
 mylbfgs> Energy and RMS force=    -167.98747295266446145        0.4287727215E-02 after     18 steps, step:  0.72466E-03
 mylbfgs> Energy and RMS force=    -167.98748497604879049        0.3233694152E-02 after     19 steps, step:  0.42167E-03
 mylbfgs> Energy and RMS force=    -167.98749624862139740        0.3610381267E-02 after     20 steps, step:  0.79891E-03
 bfgsts> RMS grad=    0.1253257393     subspace grad=    0.3610381267E-02 unscaled EF step length=    0.2274331024    

 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     11.150         11.150         11.150     -0.133199965327E-02  0.134315001557E-02  -167.987496249      4.70    
 secdiag> predicted and actual gradient components,=    -1.337574834        -1.337559854    
 xmylbfgs> Eigenvalue and RMS=     11.15040239         4.699983756     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     8.7272         8.7272         8.7271     -0.132627608073E-02  0.133500326177E-02  -167.987496249      3.68    
 secdiag> predicted and actual gradient components,=    -1.330639671        -1.330629228    
 xmylbfgs> Eigenvalue, RMS, % change=    8.727218475        3.679547386        27.76582165     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.3903         7.3903         7.3902     -0.132052394636E-02  0.132791421424E-02  -167.987496249      2.33    
 secdiag> predicted and actual gradient components,=    -1.324219080        -1.324210643    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.390300403        2.331191135        18.09017224        50.87887886     after      2 steps, step: 0.0564102967
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.9612         5.9612         5.9612     -0.129733759556E-02  0.130329880776E-02  -167.987496249      1.84    
 secdiag> predicted and actual gradient components,=    -1.300318202        -1.300313366    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.961236599        1.838345857        23.97260670        46.39946478     after      3 steps, step: 0.1130718861
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.0888         5.0889         5.0888     -0.126687406751E-02  0.127196290813E-02  -167.987496249      2.23    
 secdiag> predicted and actual gradient components,=    -1.269418488        -1.269415996    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.088860205        2.228062089        17.14286419        45.22506229     after      4 steps, step: 0.1059828940
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.2497         4.2498         4.2497     -0.121943309131E-02  0.122368283962E-02  -167.987496249      1.59    
 secdiag> predicted and actual gradient components,=    -1.221557965        -1.221557468    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.249764761        1.589738389        19.74451508        40.27215467     after      5 steps, step: 0.1293219935
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.8192         3.8192         3.8192     -0.119120085304E-02  0.119502003176E-02  -167.987496249      1.64    
 secdiag> predicted and actual gradient components,=    -1.193110442        -1.193110710    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.819194081        1.639932989        11.27386225        33.24434677     after      6 steps, step: 0.0815709289
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.5087         3.5087         3.5087     -0.117548564208E-02  0.117899431262E-02  -167.987496249      1.02    
 secdiag> predicted and actual gradient components,=    -1.177239977        -1.177240514    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.508686310        1.023486955        8.849687419        21.12125124     after      7 steps, step: 0.0576988870
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.3158         3.3158         3.3158     -0.117096840921E-02  0.117428423567E-02  -167.987496249     0.873    
 secdiag> predicted and actual gradient components,=    -1.172626322        -1.172626940    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.315842757       0.8725626003        5.815823212        15.18019281     after      8 steps, step: 0.0353234447
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.0774         3.0774         3.0773     -0.115079121747E-02  0.115386857303E-02  -167.987496249      1.08    
 secdiag> predicted and actual gradient components,=    -1.152329895        -1.152330948    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.077372566        1.081119283        7.749149211        14.01564924     after      9 steps, step: 0.0784738271
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.9289         2.9289         2.9289     -0.113241425146E-02  0.113534312123E-02  -167.987496249     0.976    
 secdiag> predicted and actual gradient components,=    -1.133878686        -1.133880077    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.928887362       0.9757923975        5.069679531        13.21168577     after     10 steps, step: 0.0501642015
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.8248         2.8249         2.8248     -0.112429446159E-02  0.112711929575E-02  -167.987496249     0.662    
 secdiag> predicted and actual gradient components,=    -1.125706879        -1.125708410    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.824851453       0.6619362475        3.682880705        8.939270485     after     11 steps, step: 0.0219289155
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6973         2.6973         2.6973     -0.110242223275E-02  0.110511953181E-02  -167.987496249     0.516    
 secdiag> predicted and actual gradient components,=    -1.103770882        -1.103772592    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.697316169       0.5157158868        4.728228952        8.585244689     after     12 steps, step: 0.0536844111
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6513         2.6513         2.6513     -0.108059531914E-02  0.108324663387E-02  -167.987496249     0.884    
 secdiag> predicted and actual gradient components,=    -1.081920977        -1.081922687    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.651331265       0.8836796916        1.734408119        6.544643857     after     13 steps, step: 0.0508269129
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.6025         2.6025         2.6024     -0.107541046270E-02  0.107801292805E-02  -167.987496249     0.402    
 secdiag> predicted and actual gradient components,=    -1.076711695        -1.076713329    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.602481916       0.4023067122        1.877029322        3.643992790     after     14 steps, step: 0.0143097260
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5733         2.5733         2.5733     -0.106858828377E-02  0.107116161004E-02  -167.987496249     0.272    
 secdiag> predicted and actual gradient components,=    -1.069874947        -1.069876463    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.573342576       0.2718533661        1.132353698        3.030637631     after     15 steps, step: 0.0198220684
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5560         2.5561         2.5560     -0.106255404538E-02  0.106511009537E-02  -167.987496249     0.292    
 secdiag> predicted and actual gradient components,=    -1.063832070        -1.063833509    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.556066185       0.2923380683       0.6758976276        1.815904877     after     16 steps, step: 0.0162712209
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5463         2.5464         2.5463     -0.104490639089E-02  0.104745273114E-02  -167.987496249     0.883    
 secdiag> predicted and actual gradient components,=    -1.046179561        -1.046180767    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.546355739       0.8830913604       0.3813468274        1.059821969     after     17 steps, step: 0.0479189440
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.5108         2.5109         2.5108     -0.104338449083E-02  0.104589532734E-02  -167.987496249     0.264    
 secdiag> predicted and actual gradient components,=    -1.044639909        -1.044641127    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.510851930       0.2637772958        1.414014427        1.800753553     after     18 steps, step: 0.0077183678
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4992         2.4992         2.4992     -0.104286491646E-02  0.104536409094E-02  -167.987496249     0.222    
 secdiag> predicted and actual gradient components,=    -1.044114504        -1.044115726    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.499189804       0.2224163283       0.4666362614        1.887248992     after     19 steps, step: 0.0069054714
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4808         2.4808         2.4808     -0.103877218731E-02  0.104125296440E-02  -167.987496249     0.278    
 secdiag> predicted and actual gradient components,=    -1.040012576        -1.040013748    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.480792168       0.2775776330       0.7416033002        1.211700152     after     20 steps, step: 0.0195210235
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4595         2.4595         2.4595     -0.103240864476E-02  0.103486812193E-02  -167.987496249     0.449    
 secdiag> predicted and actual gradient components,=    -1.033638383        -1.033639433    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.459491729       0.4489309133       0.8660504459        1.614076405     after     21 steps, step: 0.0324251399
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4386         2.4387         2.4386     -0.102544846851E-02  0.102788711129E-02  -167.987496249     0.293    
 secdiag> predicted and actual gradient components,=    -1.026667790        -1.026668656    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.438657066       0.2930008975       0.8543498505        1.727799397     after     22 steps, step: 0.0336340210
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4273         2.4273         2.4273     -0.102468973202E-02  0.102711703042E-02  -167.987496249     0.188    
 secdiag> predicted and actual gradient components,=    -1.025903381        -1.025904200    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.427312552       0.1878561119       0.4673692810        1.325712100     after     23 steps, step: 0.0097916037
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4150         2.4151         2.4150     -0.102345045465E-02  0.102586549528E-02  -167.987496249     0.167    
 secdiag> predicted and actual gradient components,=    -1.024657975        -1.024658699    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.415054732       0.1671711796       0.5075586970       0.9773001515     after     24 steps, step: 0.0190419363
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4061         2.4062         2.4061     -0.101999208911E-02  0.102239822655E-02  -167.987496249     0.309    
 secdiag> predicted and actual gradient components,=    -1.021195158        -1.021195803    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.406151476       0.3091798927       0.3700205989       0.8794573677     after     25 steps, step: 0.0235046014
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.4009         2.4009         2.4009     -0.101780398521E-02  0.102020487452E-02  -167.987496249     0.139    
 secdiag> predicted and actual gradient components,=    -1.019004430        -1.019005056    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.400903458       0.1393159419       0.2185851175       0.5894145264     after     26 steps, step: 0.0123513430
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3994         2.3994         2.3994     -0.101782867651E-02  0.102022807940E-02  -167.987496249     0.843E-01
 secdiag> predicted and actual gradient components,=    -1.019028378        -1.019029008    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.399417071       0.8425105665E-01   0.6194784800E-01   0.2806683743     after     27 steps, step: 0.0019343977
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3976         2.3976         2.3976     -0.101736391832E-02  0.101976154363E-02  -167.987496249     0.774E-01
 secdiag> predicted and actual gradient components,=    -1.018562731        -1.018563359    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.397639528       0.7737787704E-01   0.7413719059E-01   0.1361309650     after     28 steps, step: 0.0031465371
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3954         2.3955         2.3954     -0.101603940658E-02  0.101843484845E-02  -167.987496249     0.761E-01
 secdiag> predicted and actual gradient components,=    -1.017237128        -1.017237747    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.395456022       0.7605360249E-01   0.9115201458E-01   0.1653567827     after     29 steps, step: 0.0065018727
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3950         2.3951         2.3950     -0.101333821206E-02  0.101573324818E-02  -167.987496249     0.221    
 secdiag> predicted and actual gradient components,=    -1.014535730        -1.014536329    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.395050289       0.2211899694       0.1694046689E-01   0.1081079230     after     30 steps, step: 0.0120983227
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3927         2.3927         2.3926     -0.101290085109E-02  0.101529351093E-02  -167.987496249     0.628E-01
 secdiag> predicted and actual gradient components,=    -1.014097181        -1.014097781    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.392674047       0.6276903992E-01   0.9931322969E-01   0.1162705207     after     31 steps, step: 0.0024234758
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3921         2.3921         2.3921     -0.101258012575E-02  0.101497223895E-02  -167.987496249     0.434E-01
 secdiag> predicted and actual gradient components,=    -1.013776182        -1.013776783    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.392127337       0.4336674525E-01   0.2285456546E-01   0.1221904928     after     32 steps, step: 0.0016809868
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3914         2.3915         2.3914     -0.101156479340E-02  0.101395624122E-02  -167.987496249     0.482E-01
 secdiag> predicted and actual gradient components,=    -1.012760517        -1.012761117    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.391462046       0.4816975848E-01   0.2781941536E-01   0.5068033882E-01 after     33 steps, step: 0.0041809718
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3909         2.3909         2.3908     -0.101003488902E-02  0.101242574448E-02  -167.987496249     0.985E-01
 secdiag> predicted and actual gradient components,=    -1.011230317        -1.011230922    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.390869562       0.9853647385E-01   0.2478110529E-01   0.5260741460E-01 after     34 steps, step: 0.0059216872
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3902         2.3903         2.3902     -0.100907610448E-02  0.101146634586E-02  -167.987496249     0.461E-01
 secdiag> predicted and actual gradient components,=    -1.010271225        -1.010271830    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.390255592       0.4613412420E-01   0.2568637380E-01   0.5047384446E-01 after     35 steps, step: 0.0036638280
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3900         2.3900         2.3900     -0.100886986203E-02  0.101125984207E-02  -167.987496249     0.333E-01
 secdiag> predicted and actual gradient components,=    -1.010064852        -1.010065456    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.389994254       0.3334676098E-01   0.1093469038E-01   0.3662387291E-01 after     36 steps, step: 0.0011783322
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3897         2.3897         2.3896     -0.100844970203E-02  0.101083935360E-02  -167.987496249     0.369E-01
 secdiag> predicted and actual gradient components,=    -1.009644528        -1.009645130    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.389665733       0.3685782595E-01   0.1374758674E-01   0.2468378037E-01 after     37 steps, step: 0.0023206439
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3892         2.3892         2.3892     -0.100748513870E-02  0.100987436676E-02  -167.987496249     0.637E-01
 secdiag> predicted and actual gradient components,=    -1.008679753        -1.008680348    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.389242207       0.6370403254E-01   0.1772637396E-01   0.3147639765E-01 after     38 steps, step: 0.0047676817
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3887         2.3888         2.3887     -0.100658275679E-02  0.100897150196E-02  -167.987496249     0.420E-01
 secdiag> predicted and actual gradient components,=    -1.007777129        -1.007777715    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.388759368       0.4204161832E-01   0.2021296157E-01   0.3794291855E-01 after     39 steps, step: 0.0046571782
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3884         2.3884         2.3883     -0.100586563411E-02  0.100825399824E-02  -167.987496249     0.386E-01
 secdiag> predicted and actual gradient components,=    -1.007059816        -1.007060393    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.388378248       0.3856492665E-01   0.1595724781E-01   0.3617343481E-01 after     40 steps, step: 0.0039669729
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3879         2.3879         2.3879     -0.100488338006E-02  0.100727128671E-02  -167.987496249     0.522E-01
 secdiag> predicted and actual gradient components,=    -1.006077333        -1.006077894    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.387920810       0.5222667340E-01   0.1915634294E-01   0.3511664757E-01 after     41 steps, step: 0.0061136673
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3874         2.3874         2.3874     -0.100408776720E-02  0.100647517866E-02  -167.987496249     0.517E-01
 secdiag> predicted and actual gradient components,=    -1.005281473        -1.005282016    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.387425653       0.5172106643E-01   0.2074021959E-01   0.3990053560E-01 after     42 steps, step: 0.0055103532
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3866         2.3867         2.3866     -0.100322854948E-02  0.100561518718E-02  -167.987496249     0.563E-01
 secdiag> predicted and actual gradient components,=    -1.004421868        -1.004422388    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.386652002       0.5633138765E-01   0.3241572406E-01   0.5316266675E-01 after     43 steps, step: 0.0072569749
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3856         2.3856         2.3856     -0.100115400224E-02  0.100353957197E-02  -167.987496249     0.119    
 secdiag> predicted and actual gradient components,=    -1.002346787        -1.002347241    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.385584152       0.1186928857       0.4476262717E-01   0.7719286137E-01 after     44 steps, step: 0.0185415816
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3842         2.3842         2.3842     -0.100011977054E-02  0.100250397134E-02  -167.987496249     0.735E-01
 secdiag> predicted and actual gradient components,=    -1.001311871        -1.001312285    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.384215330       0.7351249197E-01   0.5741183960E-01   0.1022001658     after     45 steps, step: 0.0108497892
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3829         2.3830         2.3829     -0.999511239826E-03  0.100189417668E-02  -167.987496249     0.757E-01
 secdiag> predicted and actual gradient components,=    -1.000702708        -1.000703085    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.382951496       0.7565881707E-01   0.5303649259E-01   0.1104787814     after     46 steps, step: 0.0087339632
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3806         2.3806         2.3805     -0.997481670538E-03  0.999862223154E-03  -167.987496249     0.102    
 secdiag> predicted and actual gradient components,=   -0.9986719468       -0.9986722286    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.380567506       0.1019622533       0.1001437885       0.1532333939     after     47 steps, step: 0.0232704690
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3790         2.3790         2.3790     -0.990201673346E-03  0.992580696931E-03  -167.987496249     0.271    
 secdiag> predicted and actual gradient components,=   -0.9913911851       -0.9913913033    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.379039178       0.2707863043       0.6424139816E-01   0.1644495205     after     48 steps, step: 0.0531132969
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3747         2.3747         2.3747     -0.988118125633E-03  0.990492827924E-03  -167.987496249     0.147    
 secdiag> predicted and actual gradient components,=   -0.9893054768       -0.9893055568    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.374717991       0.1469817576       0.1819663154       0.2463246112     after     49 steps, step: 0.0124487929
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3670         2.3670         2.3670     -0.978046180137E-03  0.980413173409E-03  -167.987496249     0.160    
 secdiag> predicted and actual gradient components,=   -0.9792296768       -0.9792296490    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.367009960       0.1601169520       0.3256442080       0.5082030861     after     50 steps, step: 0.0499338638
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3529         2.3529         2.3529     -0.942475163043E-03  0.944828068555E-03  -167.987496249     0.344    
 secdiag> predicted and actual gradient components,=   -0.9436516158       -0.9436514845    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.352925142       0.3444791546       0.5986088588       0.9262024019     after     51 steps, step: 0.1310893857
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3321         2.3321         2.3321     -0.869590258077E-03  0.871922338121E-03  -167.987496249     0.510    
 secdiag> predicted and actual gradient components,=   -0.8707562981       -0.8707563195    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.332104520       0.5099683618       0.8927825138        1.496735648     after     52 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.3100         2.3101         2.3100     -0.783480495073E-03  0.785790524588E-03  -167.987496249     0.618    
 secdiag> predicted and actual gradient components,=   -0.7846355098       -0.7846357940    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.310057961       0.6184071707       0.9543725377        1.855675523     after     53 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2861         2.2862         2.2861     -0.693385538256E-03  0.695671685577E-03  -167.987496249     0.683    
 secdiag> predicted and actual gradient components,=   -0.6945286119       -0.6945290767    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.286178509       0.6827324073        1.044513893        2.008854985     after     54 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2599         2.2599         2.2598     -0.605795615058E-03  0.608055481791E-03  -167.987496249     0.711    
 secdiag> predicted and actual gradient components,=   -0.6069255484       -0.6069260332    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.259899203       0.7106930515        1.162853008        2.219513063     after     55 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.2317         2.2317         2.2316     -0.524673721770E-03  0.526905383339E-03  -167.987496249     0.664    
 secdiag> predicted and actual gradient components,=   -0.5257895526       -0.5257899192    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.231694401       0.6635229983        1.263829081        2.441378564     after     56 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1990         2.1990         2.1990     -0.451782005797E-03  0.453981020229E-03  -167.987496249     0.640    
 secdiag> predicted and actual gradient components,=   -0.4528815130       -0.4528816507    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.199047075       0.6398020897        1.484612422        2.767204466     after     57 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.1316         2.1316         2.1316     -0.387076094967E-03  0.389207700863E-03  -167.987496249     0.823    
 secdiag> predicted and actual gradient components,=   -0.3881418979       -0.3881418035    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.131638516       0.8229860478        3.162288424        4.693848572     after     58 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0970         2.0970         2.0969     -0.331809056036E-03  0.333906007313E-03  -167.987496249     0.629    
 secdiag> predicted and actual gradient components,=   -0.3328575317       -0.3328571102    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.096983502       0.6291745971        1.652612651        4.867161454     after     59 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0447         2.0447         2.0447     -0.283992331873E-03  0.286037018100E-03  -167.987496249     0.519    
 secdiag> predicted and actual gradient components,=   -0.2850146750       -0.2850139407    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.044718294       0.5194139630        2.556108005        4.250963220     after     60 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.9591         1.9591         1.9591     -0.242138775604E-03  0.244097862634E-03  -167.987496249     0.805    
 secdiag> predicted and actual gradient components,=   -0.2431183191       -0.2431172569    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.959119697       0.8053903696        4.369237711        7.037028150     after     61 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.8773         1.8774         1.8773     -0.206742704734E-03  0.208620047005E-03  -167.987496249     0.367    
 secdiag> predicted and actual gradient components,=   -0.2076813759       -0.2076800552    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.877375683       0.3665905850        4.354163905        8.913645387     after     62 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.8201         1.8201         1.8201     -0.197059422106E-03  0.198879529165E-03  -167.987496249     0.513    
 secdiag> predicted and actual gradient components,=   -0.1979694756       -0.1979681024    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.820142075       0.5134674239        3.144458284        7.635537056     after     63 steps, step: 0.0606755902
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7810         1.7811         1.7810     -0.168306710123E-03  0.170087744380E-03  -167.987496249     0.618    
 secdiag> predicted and actual gradient components,=   -0.1691972273       -0.1691956419    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.781069662       0.6175290116        2.193761042        5.407201227     after     64 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.7359         1.7360         1.7359     -0.159339716305E-03  0.161075661083E-03  -167.987496249     0.397    
 secdiag> predicted and actual gradient components,=   -0.1602076887       -0.1602060752    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.735981086       0.3970914313        2.597296511        4.848036032     after     65 steps, step: 0.0635173849
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6945         1.6946         1.6945     -0.146326606711E-03  0.148021155496E-03  -167.987496249     0.286    
 secdiag> predicted and actual gradient components,=   -0.1471738811       -0.1471722024    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.694585222       0.2855938225        2.442831653        5.103575745     after     66 steps, step: 0.1052582648
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6785         1.6786         1.6785     -0.133654287481E-03  0.135332805513E-03  -167.987496249     0.412    
 secdiag> predicted and actual gradient components,=   -0.1344935465       -0.1344918557    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.678554226       0.4123072260       0.9550478257        3.421209690     after     67 steps, step: 0.1123346833
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6652         1.6653         1.6652     -0.124237053740E-03  0.125902270668E-03  -167.987496249     0.190    
 secdiag> predicted and actual gradient components,=   -0.1250696622       -0.1250678985    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.665253076       0.1902321652       0.7987464608        1.761422697     after     68 steps, step: 0.0923524187
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6556         1.6557         1.6556     -0.114439462379E-03  0.116095101845E-03  -167.987496249     0.168    
 secdiag> predicted and actual gradient components,=   -0.1152672821       -0.1152654537    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.655675470       0.1683927443       0.5784712224        1.381838202     after     69 steps, step: 0.1045605445
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6431         1.6432         1.6431     -0.100544343923E-03  0.102187472464E-03  -167.987496249     0.167    
 secdiag> predicted and actual gradient components,=   -0.1013659082       -0.1013640033    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.643164380       0.1672116405       0.7614022144        1.344277929     after     70 steps, step: 0.1704828631
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6512         1.6512         1.6511     -0.868990399567E-04  0.885502138033E-04  -167.987496249     0.719    
 secdiag> predicted and actual gradient components,=   -0.8772462688E-01   -0.8772265791E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.651209858       0.7186922311       0.4872474742       0.2704448272     after     71 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6318         1.6318         1.6317     -0.812958618042E-04  0.829276382888E-04  -167.987496249     0.164    
 secdiag> predicted and actual gradient components,=   -0.8211175005E-01   -0.8210975046E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.631812284       0.1640548332        1.188713625       0.6956741742     after     72 steps, step: 0.0888184431
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6294         1.6294         1.6293     -0.807947221517E-04  0.824240910902E-04  -167.987496249     0.107    
 secdiag> predicted and actual gradient components,=   -0.8160940662E-01   -0.8160740818E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.629404775       0.1070888436       0.1477538718        1.338223868     after     73 steps, step: 0.0078835194
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6241         1.6242         1.6241     -0.774075512879E-04  0.790317004657E-04  -167.987496249     0.107    
 secdiag> predicted and actual gradient components,=   -0.7821962588E-01   -0.7821761979E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.624185214       0.1071037335       0.3213649074       0.4695936083     after     74 steps, step: 0.0576411451
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6206         1.6207         1.6206     -0.739493733306E-04  0.755700190211E-04  -167.987496249     0.103    
 secdiag> predicted and actual gradient components,=   -0.7475969618E-01   -0.7475767402E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.620681937       0.1032195648       0.2161606596       0.5382202315     after     75 steps, step: 0.0675688037
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6201         1.6201         1.6200     -0.695691678345E-04  0.711892238314E-04  -167.987496249     0.205    
 secdiag> predicted and actual gradient components,=   -0.7037919583E-01   -0.7037716885E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.620092598       0.2053922830       0.3637686571E-01   0.2526161578     after     76 steps, step: 0.0979423325
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6178         1.6178         1.6178     -0.699504967088E-04  0.715683071348E-04  -167.987496249     0.565E-01
 secdiag> predicted and actual gradient components,=   -0.7075940192E-01   -0.7075736786E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.617846954       0.5651254252E-01   0.1388044511       0.1752318095     after     77 steps, step: 0.0065520191
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6172         1.6173         1.6172     -0.701121983582E-04  0.717294203412E-04  -167.987496249     0.497E-01
 secdiag> predicted and actual gradient components,=   -0.7092080935E-01   -0.7091877348E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.617258556       0.4973212138E-01   0.3638242531E-01   0.1752373769     after     78 steps, step: 0.0016709946
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6161         1.6162         1.6161     -0.694176212903E-04  0.710337637599E-04  -167.987496249     0.522E-01
 secdiag> predicted and actual gradient components,=   -0.7022569253E-01   -0.7022365265E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.616179077       0.5220089723E-01   0.6679207936E-01   0.1031988052     after     79 steps, step: 0.0211481635
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6161         1.6161         1.6161     -0.679774549042E-04  0.695935476358E-04  -167.987496249     0.163    
 secdiag> predicted and actual gradient components,=   -0.6878550127E-01   -0.6878345708E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.616129587       0.1626550104       0.3062256365E-02   0.6985638107E-01 after     80 steps, step: 0.0360244535
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6149         1.6150         1.6149     -0.675368461884E-04  0.691517715836E-04  -167.987496249     0.334E-01
 secdiag> predicted and actual gradient components,=   -0.6834430889E-01   -0.6834226648E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.614962204       0.3338601133E-01   0.7228545483E-01   0.7534992476E-01 after     81 steps, step: 0.0104710099
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6147         1.6148         1.6147     -0.672280874312E-04  0.688428370665E-04  -167.987496249     0.228E-01
 secdiag> predicted and actual gradient components,=   -0.6803546225E-01   -0.6803342146E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.614786489       0.2276906408E-01   0.1088161300E-01   0.8317493365E-01 after     82 steps, step: 0.0055043727
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6145         1.6146         1.6145     -0.664496832599E-04  0.680642103248E-04  -167.987496249     0.280E-01
 secdiag> predicted and actual gradient components,=   -0.6725694679E-01   -0.6725490918E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.614563993       0.2804152766E-01   0.1378056412E-01   0.2466367666E-01 after     83 steps, step: 0.0152178966
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6144         1.6144         1.6144     -0.655863247232E-04  0.672007356286E-04  -167.987496249     0.630E-01
 secdiag> predicted and actual gradient components,=   -0.6639353018E-01   -0.6639150487E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.614447835       0.6301756372E-01   0.7194939962E-02   0.2097649558E-01 after     84 steps, step: 0.0166298681
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6142         1.6142         1.6142     -0.653849138530E-04  0.669991171947E-04  -167.987496249     0.270E-01
 secdiag> predicted and actual gradient components,=   -0.6619201552E-01   -0.6618999160E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.614240234       0.2696493185E-01   0.1286059457E-01   0.2005645984E-01 after     85 steps, step: 0.0041624055
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6141         1.6141         1.6140     -0.651108927059E-04  0.667249576622E-04  -167.987496249     0.184E-01
 secdiag> predicted and actual gradient components,=   -0.6591792518E-01   -0.6591590722E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.614101914       0.1842209255E-01   0.8569455602E-02   0.2143115225E-01 after     86 steps, step: 0.0054456312
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6140         1.6140         1.6139     -0.648006244148E-04  0.664145957785E-04  -167.987496249     0.213E-01
 secdiag> predicted and actual gradient components,=   -0.6560761010E-01   -0.6560560057E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.614008302       0.2127526748E-01   0.5799990928E-02   0.1436994356E-01 after     87 steps, step: 0.0058205095
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6138         1.6139         1.6138     -0.642928789318E-04  0.659067126776E-04  -167.987496249     0.337E-01
 secdiag> predicted and actual gradient components,=   -0.6509979580E-01   -0.6509780358E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613870691       0.3372802739E-01   0.8526767195E-02   0.1432725267E-01 after     88 steps, step: 0.0090188658
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6138         1.6139         1.6138     -0.639083228293E-04  0.655221396926E-04  -167.987496249     0.378E-01
 secdiag> predicted and actual gradient components,=   -0.6471523126E-01   -0.6471325351E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613853685       0.3778349033E-01   0.1053754587E-02   0.9580611633E-02 after     89 steps, step: 0.0069540485
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6138         1.6138         1.6137     -0.641014223959E-04  0.657151730366E-04  -167.987496249     0.103E-01
 secdiag> predicted and actual gradient components,=   -0.6490829772E-01   -0.6490631404E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613787538       0.1030954650E-01   0.4098817274E-02   0.5152615052E-02 after     90 steps, step: 0.0034467427
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6137         1.6138         1.6137     -0.641155700976E-04  0.657293091706E-04  -167.987496249     0.862E-02
 secdiag> predicted and actual gradient components,=   -0.6492243963E-01   -0.6492045607E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613775880       0.8623596283E-02   0.7224264529E-03   0.4821273338E-02 after     91 steps, step: 0.0002254991
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6137         1.6137         1.6137     -0.641134971602E-04  0.657272007061E-04  -167.987496249     0.123E-01
 secdiag> predicted and actual gradient components,=   -0.6492034893E-01   -0.6491836764E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613740444       0.1233778514E-01   0.2195907953E-02   0.2918350270E-02 after     92 steps, step: 0.0007901469
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6137         1.6137         1.6136     -0.640632090949E-04  0.656768827696E-04  -167.987496249     0.109E-01
 secdiag> predicted and actual gradient components,=   -0.6487004593E-01   -0.6486806816E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613710434       0.1093124327E-01   0.1859692239E-02   0.4055641029E-02 after     93 steps, step: 0.0017830953
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6137         1.6136     -0.639251248344E-04  0.655387710253E-04  -167.987496249     0.200E-01
 secdiag> predicted and actual gradient components,=   -0.6473194793E-01   -0.6472997697E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613682917       0.2002444716E-01   0.1705199963E-02   0.3564923913E-02 after     94 steps, step: 0.0048199206
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6137         1.6136     -0.638566826012E-04  0.654703080158E-04  -167.987496249     0.121E-01
 secdiag> predicted and actual gradient components,=   -0.6466349531E-01   -0.6466152480E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613662086       0.1211830016E-01   0.1290940923E-02   0.2996162899E-02 after     95 steps, step: 0.0027691845
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6137         1.6136     -0.638762238339E-04  0.654898377377E-04  -167.987496249     0.593E-02
 secdiag> predicted and actual gradient components,=   -0.6468303079E-01   -0.6468105854E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613650632       0.5930269097E-02   0.7097791287E-03   0.2000729215E-02 after     96 steps, step: 0.0007164574
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6136     -0.638737249687E-04  0.654873323640E-04  -167.987496249     0.498E-02
 secdiag> predicted and actual gradient components,=   -0.6468052867E-01   -0.6467855475E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613644089       0.4982022679E-02   0.4055018480E-03   0.1115283855E-02 after     97 steps, step: 0.0001991003
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6136     -0.638087297773E-04  0.654223222227E-04  -167.987496249     0.654E-02
 secdiag> predicted and actual gradient components,=   -0.6461552600E-01   -0.6461354772E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613629055       0.6537529307E-02   0.9316785152E-03   0.1337184141E-02 after     98 steps, step: 0.0016566468
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6136     -0.636497907180E-04  0.652633809466E-04  -167.987496249     0.175E-01
 secdiag> predicted and actual gradient components,=   -0.6445658583E-01   -0.6445460044E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613626808       0.1750135751E-01   0.1392402696E-03   0.1070920082E-02 after     99 steps, step: 0.0021023963
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6135     -0.636249494050E-04  0.652385253943E-04  -167.987496249     0.460E-02
 secdiag> predicted and actual gradient components,=   -0.6443173740E-01   -0.6442975180E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613612623       0.4598340002E-02   0.8791125868E-03   0.1018354080E-02 after    100 steps, step: 0.0006241665
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6135     -0.635833135902E-04  0.651968865668E-04  -167.987496249     0.291E-02
 secdiag> predicted and actual gradient components,=   -0.6439010008E-01   -0.6438811405E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613609685       0.2908194633E-02   0.1820686205E-03   0.1061182808E-02 after    101 steps, step: 0.0003345504
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6135     -0.634693776078E-04  0.650829473159E-04  -167.987496249     0.313E-02
 secdiag> predicted and actual gradient components,=   -0.6427616246E-01   -0.6427417442E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613606441       0.3132769228E-02   0.2010428027E-03   0.3831117892E-03 after    102 steps, step: 0.0007101694
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6135     -0.631736639320E-04  0.647872327022E-04  -167.987496249     0.113E-01
 secdiag> predicted and actual gradient components,=   -0.6398044832E-01   -0.6397845420E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613605340       0.1132084303E-01   0.6822306899E-04   0.2692660089E-03 after    103 steps, step: 0.0013008294
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6135     -0.631571902829E-04  0.647707541077E-04  -167.987496249     0.411E-02
 secdiag> predicted and actual gradient components,=   -0.6396397220E-01   -0.6396197792E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613600405       0.4106052973E-02   0.3058464452E-03   0.3740697229E-03 after    104 steps, step: 0.0000627609
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6135     -0.630456864599E-04  0.646592476414E-04  -167.987496249     0.244E-02
 secdiag> predicted and actual gradient components,=   -0.6385246705E-01   -0.6385047062E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613597814       0.2442335330E-02   0.1605833043E-03   0.4664302407E-03 after    105 steps, step: 0.0002972780
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6135     -0.628479150748E-04  0.644614740111E-04  -167.987496249     0.328E-02
 secdiag> predicted and actual gradient components,=   -0.6365469454E-01   -0.6365269457E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613595629       0.3279437163E-02   0.1354199728E-03   0.2960034946E-03 after    106 steps, step: 0.0005078599
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6135     -0.624920741927E-04  0.641056289226E-04  -167.987496249     0.424E-02
 secdiag> predicted and actual gradient components,=   -0.6329885156E-01   -0.6329684695E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613591408       0.4237435012E-02   0.2615730295E-03   0.3969933565E-03 after    107 steps, step: 0.0006171127
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6136         1.6136         1.6135     -0.610681816227E-04  0.626817347325E-04  -167.987496249     0.153E-01
 secdiag> predicted and actual gradient components,=   -0.6187495818E-01   -0.6187293669E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613589752       0.1534706982E-01   0.1026247632E-03   0.3641980611E-03 after    108 steps, step: 0.0020886993
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6136         1.6135     -0.608827292297E-04  0.624962704876E-04  -167.987496249     0.473E-02
 secdiag> predicted and actual gradient components,=   -0.6168949986E-01   -0.6168747751E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613577849       0.4729052364E-02   0.7376675079E-03   0.8402930281E-03 after    109 steps, step: 0.0002030703
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6136         1.6135     -0.607079721533E-04  0.623215094322E-04  -167.987496249     0.383E-02
 secdiag> predicted and actual gradient components,=   -0.6151474079E-01   -0.6151271802E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613573927       0.3832169762E-02   0.2430815766E-03   0.9807508776E-03 after    110 steps, step: 0.0001904208
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6136         1.6135     -0.599879566323E-04  0.616014870900E-04  -167.987496249     0.478E-02
 secdiag> predicted and actual gradient components,=   -0.6079472186E-01   -0.6079269435E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613567157       0.4778372615E-02   0.4195771517E-03   0.6626597483E-03 after    111 steps, step: 0.0006417126
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6136         1.6135     -0.586419113517E-04  0.602554462716E-04  -167.987496249     0.188E-01
 secdiag> predicted and actual gradient components,=   -0.5944867881E-01   -0.5944663919E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613571419       0.1879413774E-01   0.2641580115E-03   0.1554180319E-03 after    112 steps, step: 0.0013738064
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6136         1.6135     -0.587989353846E-04  0.604124581116E-04  -167.987496249     0.454E-02
 secdiag> predicted and actual gradient components,=   -0.5960569675E-01   -0.5960365885E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613559303       0.4544332928E-02   0.7509178400E-03   0.4867578449E-03 after    113 steps, step: 0.0002200034
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6136         1.6135     -0.586444536168E-04  0.602579744680E-04  -167.987496249     0.267E-02
 secdiag> predicted and actual gradient components,=   -0.5945121404E-01   -0.5944917425E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613557434       0.2667339349E-02   0.1157994192E-03   0.8667181287E-03 after    114 steps, step: 0.0002044030
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6136         1.6135     -0.581655622511E-04  0.597790805159E-04  -167.987496249     0.316E-02
 secdiag> predicted and actual gradient components,=   -0.5897232138E-01   -0.5897027602E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613554820       0.3157439492E-02   0.1620300311E-03   0.2778296379E-03 after    115 steps, step: 0.0005893124
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6136         1.6135     -0.577515976090E-04  0.593651130885E-04  -167.987496249     0.351E-02
 secdiag> predicted and actual gradient components,=   -0.5855835535E-01   -0.5855630485E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613552009       0.3511687209E-02   0.1741657439E-03   0.3361960572E-03 after    116 steps, step: 0.0005134090
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.566499303147E-04  0.582634408772E-04  -167.987496249     0.798E-02
 secdiag> predicted and actual gradient components,=   -0.5745668560E-01   -0.5745462026E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613547116       0.7983872868E-02   0.3033015679E-03   0.4774678400E-03 after    117 steps, step: 0.0013900417
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.559276397780E-04  0.575411476120E-04  -167.987496249     0.562E-02
 secdiag> predicted and actual gradient components,=   -0.5673439370E-01   -0.5673231885E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613544296       0.5619814151E-02   0.1747207168E-03   0.4780228146E-03 after    118 steps, step: 0.0009274732
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.561951219993E-04  0.578086277869E-04  -167.987496249     0.182E-02
 secdiag> predicted and actual gradient components,=   -0.5700187489E-01   -0.5699980340E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613542320       0.1815043147E-02   0.1224551063E-03   0.2971760371E-03 after    119 steps, step: 0.0003379292
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.562869285829E-04  0.579004336316E-04  -167.987496249     0.169E-02
 secdiag> predicted and actual gradient components,=   -0.5709368111E-01   -0.5709161058E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613541626       0.1687463324E-02   0.4301286840E-04   0.1654680274E-03 after    120 steps, step: 0.0001294229
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.562157505613E-04  0.578292543310E-04  -167.987496249     0.197E-02
 secdiag> predicted and actual gradient components,=   -0.5702250245E-01   -0.5702043084E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613540272       0.1970871769E-02   0.8393239321E-04   0.1269452977E-03 after    121 steps, step: 0.0001812795
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.562392119434E-04  0.578527144341E-04  -167.987496249     0.470E-02
 secdiag> predicted and actual gradient components,=   -0.5704596319E-01   -0.5704389274E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613539118       0.4695817730E-02   0.7155916046E-04   0.1554916137E-03 after    122 steps, step: 0.0003283297
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.560670644347E-04  0.576805654759E-04  -167.987496249     0.180E-02
 secdiag> predicted and actual gradient components,=   -0.5687381496E-01   -0.5687174247E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613537623       0.1799555045E-02   0.9263380606E-04   0.1641930328E-03 after    123 steps, step: 0.0002269020
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.559174400792E-04  0.575309404098E-04  -167.987496249     0.173E-02
 secdiag> predicted and actual gradient components,=   -0.5672419024E-01   -0.5672211642E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613536893       0.1730749448E-02   0.4525291271E-04   0.1378867607E-03 after    124 steps, step: 0.0001848931
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.556261996962E-04  0.572396991458E-04  -167.987496249     0.199E-02
 secdiag> predicted and actual gradient components,=   -0.5643294942E-01   -0.5643087290E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613535926       0.1990512812E-02   0.5990672856E-04   0.1051596684E-03 after    125 steps, step: 0.0003602005
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.551884196227E-04  0.568019199818E-04  -167.987496249     0.750E-02
 secdiag> predicted and actual gradient components,=   -0.5599516980E-01   -0.5599309021E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613536908       0.7499268178E-02   0.6083626969E-04   0.9295775784E-06 after    126 steps, step: 0.0005884226
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.552989826872E-04  0.569124809431E-04  -167.987496249     0.161E-02
 secdiag> predicted and actual gradient components,=   -0.5610573182E-01   -0.5610365279E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613534863       0.1607252144E-02   0.1267284275E-03   0.6589208072E-04 after    127 steps, step: 0.0001650605
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.552856088234E-04  0.568991069088E-04  -167.987496249     0.100E-02
 secdiag> predicted and actual gradient components,=   -0.5609235787E-01   -0.5609027876E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613534631       0.1003181874E-02   0.1437852372E-04   0.1411069695E-03 after    128 steps, step: 0.0000310479
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.552007282124E-04  0.568142259567E-04  -167.987496249     0.111E-02
 secdiag> predicted and actual gradient components,=   -0.5600747708E-01   -0.5600539745E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613534272       0.1110205091E-02   0.2221659668E-04   0.3659512359E-04 after    129 steps, step: 0.0001334522
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.551352260061E-04  0.567487234377E-04  -167.987496249     0.117E-02
 secdiag> predicted and actual gradient components,=   -0.5594197472E-01   -0.5593989481E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613533920       0.1173494244E-02   0.2183905937E-04   0.4405566089E-04 after    130 steps, step: 0.0001023207
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.549439194515E-04  0.565574162579E-04  -167.987496249     0.324E-02
 secdiag> predicted and actual gradient components,=   -0.5575066785E-01   -0.5574858698E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613533414       0.3236839624E-02   0.3137096504E-04   0.5321003125E-04 after    131 steps, step: 0.0003177458
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.548639270050E-04  0.564774232146E-04  -167.987496249     0.109E-02
 secdiag> predicted and actual gradient components,=   -0.5567067511E-01   -0.5566859404E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613532750       0.1091216246E-02   0.4115655186E-04   0.7252752981E-04 after    132 steps, step: 0.0001414330
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.548823963413E-04  0.564958923519E-04  -167.987496249     0.846E-03
 secdiag> predicted and actual gradient components,=   -0.5568914435E-01   -0.5568706344E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613532516       0.8462378688E-03   0.1450350516E-04   0.5566006299E-04 after    133 steps, step: 0.0000455109
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.548335038104E-04  0.564469994231E-04  -167.987496249     0.723E-03
 secdiag> predicted and actual gradient components,=   -0.5564025162E-01   -0.5563817068E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613532105       0.7227874732E-03   0.2547190059E-04   0.3997540945E-04 after    134 steps, step: 0.0001476441
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.547717744439E-04  0.563852707387E-04  -167.987496249     0.402E-02
 secdiag> predicted and actual gradient components,=   -0.5557852259E-01   -0.5557644146E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613532768       0.4017116949E-02   0.4107826629E-04   0.1560637616E-04 after    135 steps, step: 0.0001372880
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.6135         1.6135         1.6135     -0.548007311352E-04  0.564142266626E-04  -167.987496249     0.461E-03
 secdiag> predicted and actual gradient components,=   -0.5560747890E-01   -0.5560539786E-01
 xmylbfgs> Eigenvalue, RMS, % changes=    1.613532013       0.4611662074E-03   0.4677759243E-04   0.5699306924E-05 after    136 steps, step: 0.0000772224
 xmylbfgs> Smallest eigenvalue converged in  136 steps. Eigenvalue=      1.6135320 RMS force=      0.0004612 % changes=    0.46778E-04    0.56993E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0009502254
 beig> Overlap with previous vector=      0.0444569
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.556054E-01    0.161353E+01 -0.300000E+00  0.100000E+00    0.263213E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -167.70017359951063440        0.5841548938     after      0 steps
 mylbfgs> Energy and RMS force=    -167.81891643067720565        0.4812608894     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -167.87703751134677077        0.2031296040     after      2 steps, step:  0.41877E-01
 mylbfgs> Energy and RMS force=    -167.89760167673293267        0.2089930542     after      3 steps, step:  0.53324E-01
 mylbfgs> Energy and RMS force=    -167.91344055595723717        0.1876316600     after      4 steps, step:  0.32415E-01
 mylbfgs> Energy and RMS force=    -167.92758206823148726        0.1092326622     after      5 steps, step:  0.32799E-01
 mylbfgs> Energy and RMS force=    -167.93847065090531601        0.9781807201E-01 after      6 steps, step:  0.44168E-01
 mylbfgs> Energy and RMS force=    -167.94767138892606795        0.1189898235     after      7 steps, step:  0.56826E-01
 mylbfgs> Energy and RMS force=    -167.96214022125244014        0.1535877652     after      8 steps, step:  0.81890E-01
 mylbfgs> Energy and RMS force=    -167.98139572617262161        0.2428697612     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.00478499553176448        0.3525512570     after     10 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.04708514857557589        0.3999621226     after     11 steps, step:  0.74733E-01
 mylbfgs> Energy and RMS force=    -168.10990712793716284        0.3640213293     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.11479055855878073        0.6802143780     after     13 steps, step:  0.98366E-01
 mylbfgs> Energy and RMS force=    -168.23362927505974085        0.3956236404     after     14 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.26762940938374413        0.4887074761     after     15 steps, step:  0.64636E-01
 mylbfgs> Energy and RMS force=    -168.33126437170497525        0.5023234684     after     16 steps, step:  0.61278E-01
 mylbfgs> Energy and RMS force=    -168.39815585945393650        0.4886932382     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.40365292235338757        0.6248335000     after     18 steps, step:  0.82139E-01
 mylbfgs> Energy and RMS force=    -168.48261023374735146        0.4700416384     after     19 steps, step:  0.72072E-01
 mylbfgs> Energy and RMS force=    -168.52627235528467509        0.4439305694     after     20 steps, step:  0.54359E-01
 bfgsts> RMS grad=    0.4754908118     subspace grad=    0.4439305694     unscaled EF step length=    0.3442108092E-01

 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     33.156         33.156         33.156     -0.180239172232E-02  0.183554784007E-02  -168.526272355      12.1    
 secdiag> predicted and actual gradient components,=    -1.818969781        -1.818948931    
 xmylbfgs> Eigenvalue and RMS=     33.15616312         12.08159677     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     22.628         22.628         22.628     -0.187706587505E-02  0.189969366858E-02  -168.526272355      8.49    
 secdiag> predicted and actual gradient components,=    -1.888379772        -1.888367932    
 xmylbfgs> Eigenvalue, RMS, % change=    22.62781957        8.492611633        46.52831668     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.8976         9.8977         9.8976     -0.188676123969E-02  0.189665887416E-02  -168.526272355      5.76    
 secdiag> predicted and actual gradient components,=    -1.891710057        -1.891707824    
 xmylbfgs> Eigenvalue, RMS, % changes=    9.897651002        5.757166536        128.6180789        234.9902226     after      2 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.7629         2.7629         2.7628     -0.189460960382E-02  0.189737246319E-02  -168.526272355      6.08    
 secdiag> predicted and actual gradient components,=    -1.895991034        -1.895992084    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.762878841        6.080175772        258.2368816        718.9942765     after      3 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7615        -1.7615        -1.7615     -0.175012750833E-02  0.174836601897E-02  -168.526272355      4.54    
 secdiag> predicted and actual gradient components,=    -1.749246764        -1.749249055    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.761466834        4.540696175        256.8510282        661.8982323     after      4 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.3707        -4.3707        -4.3708     -0.170205760185E-02  0.169768685319E-02  -168.526272355      2.69    
 secdiag> predicted and actual gradient components,=    -1.699872228        -1.699874281    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.370723403        2.693767275        59.69850591        163.2133079     after      5 steps, step: 0.1469784347
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.5772        -5.5772        -5.5773     -0.163262652927E-02  0.162704930463E-02  -168.526272355      2.83    
 secdiag> predicted and actual gradient components,=    -1.629837917        -1.629839379    
 xmylbfgs> Eigenvalue, RMS, % changes=   -5.577198087        2.831898846        21.63227243        68.41663491     after      6 steps, step: 0.1083538850
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4606        -6.4606        -6.4606     -0.160983149107E-02  0.160337090381E-02  -168.526272355      2.12    
 secdiag> predicted and actual gradient components,=    -1.606601197        -1.606602083    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.460559672        2.117788795        13.67314334        32.34760415     after      7 steps, step: 0.0875383140
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.0766        -7.0766        -7.0767     -0.159744066934E-02  0.159036402107E-02  -168.526272355      1.58    
 secdiag> predicted and actual gradient components,=    -1.593902345        -1.593902827    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.076619742        1.578294582        8.705569790        21.18838809     after      8 steps, step: 0.0631022203
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.6706        -7.6705        -7.6706     -0.158338211449E-02  0.157571154222E-02  -168.526272355      1.77    
 secdiag> predicted and actual gradient components,=    -1.579546828        -1.579546944    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.670542948        1.765940984        7.742909597        15.77441499     after      9 steps, step: 0.1123626214
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.9823        -7.9823        -7.9824     -0.157223796265E-02  0.156425561801E-02  -168.526272355      1.59    
 secdiag> predicted and actual gradient components,=    -1.568246790        -1.568246867    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.982315220        1.593493441        3.905787518        11.34627552     after     10 steps, step: 0.0701521838
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1638        -8.1638        -8.1638     -0.159505495665E-02  0.158689113658E-02  -168.526272355     0.885    
 secdiag> predicted and actual gradient components,=    -1.590973047        -1.590973277    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.163790820       0.8847529136        2.222933003        6.041897481     after     11 steps, step: 0.0198724724
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.2911        -8.2911        -8.2912     -0.160637262783E-02  0.159808149022E-02  -168.526272355     0.583    
 secdiag> predicted and actual gradient components,=    -1.602227059        -1.602227503    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.291108862       0.5829241903        1.535597281        3.724394985     after     12 steps, step: 0.0301099007
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.3679        -8.3678        -8.3679     -0.160782983741E-02  0.159946197269E-02  -168.526272355     0.563    
 secdiag> predicted and actual gradient components,=    -1.603645905        -1.603646449    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.367836218       0.5630632036       0.9169318534        2.438448754     after     13 steps, step: 0.0281176631
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4335        -8.4335        -8.4335     -0.159736487740E-02  0.158893138880E-02  -168.526272355     0.781    
 secdiag> predicted and actual gradient components,=    -1.593148133        -1.593148732    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.433460546       0.7808112647       0.7781423487        1.687939167     after     14 steps, step: 0.0574540979
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4673        -8.4673        -8.4673     -0.159436789826E-02  0.158590058615E-02  -168.526272355     0.491    
 secdiag> predicted and actual gradient components,=    -1.590134242        -1.590134870    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.467283964       0.4910280602       0.3994600640        1.174494045     after     15 steps, step: 0.0119675227
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4806        -8.4805        -8.4806     -0.159484403366E-02  0.158636346870E-02  -168.526272355     0.249    
 secdiag> predicted and actual gradient components,=    -1.590603751        -1.590604360    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.480536828       0.2490255787       0.1562738770       0.5551096893     after     16 steps, step: 0.0054841698
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4900        -8.4899        -8.4900     -0.159437803018E-02  0.158588807105E-02  -168.526272355     0.245    
 secdiag> predicted and actual gradient components,=    -1.590133051        -1.590133647    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.489930965       0.2447357375       0.1106503349       0.2667512943     after     17 steps, step: 0.0060737004
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5082        -8.5082        -8.5082     -0.159180838983E-02  0.158330020582E-02  -168.526272355     0.275    
 secdiag> predicted and actual gradient components,=    -1.587554298        -1.587554907    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.508155877       0.2754414511       0.2142051967       0.3246185128     after     18 steps, step: 0.0154671534
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5329        -8.5329        -8.5329     -0.159087514155E-02  0.158234222050E-02  -168.526272355     0.412    
 secdiag> predicted and actual gradient components,=    -1.586608681        -1.586609343    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.532892978       0.4118013383       0.2899028636       0.5034870733     after     19 steps, step: 0.0286195892
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5404        -8.5403        -8.5404     -0.156904146087E-02  0.156050110752E-02  -168.526272355     0.671    
 secdiag> predicted and actual gradient components,=    -1.564771284        -1.564772056    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.540325747       0.6707339416       0.8703145009E-01   0.3766820070     after     20 steps, step: 0.0383201187
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5595        -8.5595        -8.5595     -0.157617039198E-02  0.156761090301E-02  -168.526272355     0.211    
 secdiag> predicted and actual gradient components,=    -1.571890647        -1.571891402    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.559461379       0.2109289410       0.2235611707       0.3103980522     after     21 steps, step: 0.0065881290
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5645        -8.5645        -8.5645     -0.157583574455E-02  0.156727126378E-02  -168.526272355     0.171    
 secdiag> predicted and actual gradient components,=    -1.571553504        -1.571554257    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.564453154       0.1705251737       0.5828480192E-01   0.2817156704     after     22 steps, step: 0.0037257224
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5733        -8.5732        -8.5733     -0.156904192249E-02  0.156046866942E-02  -168.526272355     0.178    
 secdiag> predicted and actual gradient components,=    -1.564755296        -1.564756039    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.573225539       0.1778194644       0.1023230474       0.1605482106     after     23 steps, step: 0.0116769448
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5799        -8.5799        -8.5800     -0.154870171704E-02  0.154012178567E-02  -168.526272355     0.448    
 secdiag> predicted and actual gradient components,=    -1.544411751        -1.544412465    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.579903982       0.4484753660       0.7783819437E-01   0.1800815954     after     24 steps, step: 0.0240363433
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5894        -8.5894        -8.5895     -0.154079934347E-02  0.153220990873E-02  -168.526272355     0.177    
 secdiag> predicted and actual gradient components,=    -1.536504626        -1.536505310    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.589407398       0.1768492779       0.1106411131       0.1883931864     after     25 steps, step: 0.0080515756
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5940        -8.5939        -8.5940     -0.153260864997E-02  0.152401468648E-02  -168.526272355     0.144    
 secdiag> predicted and actual gradient components,=    -1.528311668        -1.528312326    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.593936199       0.1438098828       0.5269763223E-01   0.1632804401     after     26 steps, step: 0.0079810266
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.5996        -8.5996        -8.5996     -0.151715675611E-02  0.150855717496E-02  -168.526272355     0.186    
 secdiag> predicted and actual gradient components,=    -1.512856966        -1.512857590    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.599553935       0.1859664056       0.6532590169E-01   0.1179891087     after     27 steps, step: 0.0137163824
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6101        -8.6101        -8.6101     -0.148328200396E-02  0.147467189302E-02  -168.526272355     0.243    
 secdiag> predicted and actual gradient components,=    -1.478976948        -1.478977517    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.610083834       0.2432734112       0.1222972931       0.1875433030     after     28 steps, step: 0.0265885943
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6147        -8.6147        -8.6147     -0.142425594387E-02  0.141564126560E-02  -168.526272355     0.424    
 secdiag> predicted and actual gradient components,=    -1.419948605        -1.419949057    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.614651620       0.4241829062       0.5302345070E-01   0.1752558975     after     29 steps, step: 0.0442636143
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6238        -8.6238        -8.6238     -0.142279413606E-02  0.141417032842E-02  -168.526272355     0.147    
 secdiag> predicted and actual gradient components,=    -1.418482232        -1.418482692    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.623780965       0.1473022259       0.1058624485       0.1588297673     after     30 steps, step: 0.0039862361
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6271        -8.6271        -8.6271     -0.142272190268E-02  0.141409481290E-02  -168.526272355     0.136    
 secdiag> predicted and actual gradient components,=    -1.418408358        -1.418408826    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.627063113       0.1359402765       0.3804478734E-01   0.1438669607     after     31 steps, step: 0.0038427779
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6330        -8.6330        -8.6330     -0.140498197999E-02  0.139634898574E-02  -168.526272355     0.171    
 secdiag> predicted and actual gradient components,=    -1.400665483        -1.400665918    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.632967613       0.1708319441       0.6839478862E-01   0.1064135553     after     32 steps, step: 0.0119044758
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6335        -8.6334        -8.6335     -0.136760075912E-02  0.135896728520E-02  -168.526272355     0.442    
 secdiag> predicted and actual gradient components,=    -1.363284022        -1.363284375    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.633447304       0.4423958039       0.5556188420E-02   0.7394717690E-01 after     33 steps, step: 0.0292330558
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6408        -8.6407        -8.6408     -0.136377218519E-02  0.135513141501E-02  -168.526272355     0.123    
 secdiag> predicted and actual gradient components,=    -1.359451800        -1.359452143    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.640743608       0.1231343917       0.8444069319E-01   0.8999218992E-01 after     34 steps, step: 0.0028566789
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6425        -8.6425        -8.6426     -0.135429206802E-02  0.134564954314E-02  -168.526272355     0.747E-01
 secdiag> predicted and actual gradient components,=    -1.349970806        -1.349971123    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.642498288       0.7472857630E-01   0.2030293466E-01   0.1047264839     after     35 steps, step: 0.0064451066
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6440        -8.6439        -8.6440     -0.133864166233E-02  0.132999769912E-02  -168.526272355     0.620E-01
 secdiag> predicted and actual gradient components,=    -1.334319681        -1.334319963    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.643936712       0.6200507224E-01   0.1664083708E-01   0.3694039316E-01 after     36 steps, step: 0.0109599215
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6444        -8.6443        -8.6444     -0.133339222458E-02  0.132474786537E-02  -168.526272355     0.159    
 secdiag> predicted and actual gradient components,=    -1.329070045        -1.329070337    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.644332812       0.1586018948       0.4582199112E-02   0.2122227367E-01 after     37 steps, step: 0.0059178917
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6453        -8.6453        -8.6453     -0.133109745721E-02  0.132245216446E-02  -168.526272355     0.349E-01
 secdiag> predicted and actual gradient components,=    -1.326774811        -1.326775100    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.645266363       0.3492924056E-01   0.1079840415E-01   0.1538010846E-01 after     38 steps, step: 0.0018943146
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6455        -8.6454        -8.6455     -0.133304721484E-02  0.132440176449E-02  -168.526272355     0.309E-01
 secdiag> predicted and actual gradient components,=    -1.328724490        -1.328724787    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.645423867       0.3093890328E-01   0.1821813569E-02   0.1262002100E-01 after     39 steps, step: 0.0015407646
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6458        -8.6457        -8.6458     -0.133600620933E-02  0.132736043810E-02  -168.526272355     0.353E-01
 secdiag> predicted and actual gradient components,=    -1.331683324        -1.331683635    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.645744738       0.3528596413E-01   0.3711324964E-02   0.5533070920E-02 after     40 steps, step: 0.0028964101
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6459        -8.6459        -8.6460     -0.134015199112E-02  0.133150604574E-02  -168.526272355     0.575E-01
 secdiag> predicted and actual gradient components,=    -1.335829018        -1.335829346    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.645918901       0.5751662601E-01   0.2014395438E-02   0.5725645641E-02 after     41 steps, step: 0.0035428933
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6461        -8.6461        -8.6462     -0.133979357093E-02  0.133114744708E-02  -168.526272355     0.266E-01
 secdiag> predicted and actual gradient components,=    -1.335470509        -1.335470836    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646097403       0.2662235390E-01   0.2064531978E-02   0.4078885828E-02 after     42 steps, step: 0.0011514557
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6462        -8.6461        -8.6462     -0.133933685635E-02  0.133069068218E-02  -168.526272355     0.166E-01
 secdiag> predicted and actual gradient components,=    -1.335013769        -1.335014093    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646147741       0.1656256431E-01   0.5822087571E-03   0.2646728715E-02 after     43 steps, step: 0.0005336705
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6462        -8.6462        -8.6463     -0.133910679054E-02  0.133046056004E-02  -168.526272355     0.113E-01
 secdiag> predicted and actual gradient components,=    -1.334783675        -1.334783997    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646204030       0.1133809254E-01   0.6510166908E-03   0.1233221658E-02 after     44 steps, step: 0.0007137587
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6462        -8.6463     -0.133952558070E-02  0.133087931044E-02  -168.526272355     0.225E-01
 secdiag> predicted and actual gradient components,=    -1.335202446        -1.335202772    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646243750       0.2254291094E-01   0.4593972379E-03   0.1110410938E-02 after     45 steps, step: 0.0010106456
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6463     -0.133983935200E-02  0.133119304812E-02  -168.526272355     0.102E-01
 secdiag> predicted and actual gradient components,=    -1.335516200        -1.335516528    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646277397       0.1019665110E-01   0.3891495991E-03   0.8485450493E-03 after     46 steps, step: 0.0008012819
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6463     -0.134004663335E-02  0.133140031585E-02  -168.526272355     0.674E-02
 secdiag> predicted and actual gradient components,=    -1.335723475        -1.335723805    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646290907       0.6742999951E-02   0.1562533649E-03   0.5454023560E-03 after     47 steps, step: 0.0004371621
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134027094023E-02  0.133162461159E-02  -168.526272355     0.632E-02
 secdiag> predicted and actual gradient components,=    -1.335947776        -1.335948108    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646302254       0.6317029823E-02   0.1312368081E-03   0.2874899680E-03 after     48 steps, step: 0.0005166173
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134034533957E-02  0.133169900326E-02  -168.526272355     0.105E-01
 secdiag> predicted and actual gradient components,=    -1.336022171        -1.336022504    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646309777       0.1052136700E-01   0.8700092792E-04   0.2182376219E-03 after     49 steps, step: 0.0005860821
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134033438533E-02  0.133168804271E-02  -168.526272355     0.374E-02
 secdiag> predicted and actual gradient components,=    -1.336011214        -1.336011546    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646316148       0.3737957671E-02   0.7368813817E-04   0.1606890020E-03 after     50 steps, step: 0.0001244892
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134032156575E-02  0.133167522102E-02  -168.526272355     0.247E-02
 secdiag> predicted and actual gradient components,=    -1.335998393        -1.335998724    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646318174       0.2472342995E-02   0.2342813118E-04   0.9711625208E-04 after     51 steps, step: 0.0001121560
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134029042505E-02  0.133164407922E-02  -168.526272355     0.245E-02
 secdiag> predicted and actual gradient components,=    -1.335967252        -1.335967583    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646319335       0.2454225877E-02   0.1343103470E-04   0.3685916273E-04 after     52 steps, step: 0.0000977199
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134035376192E-02  0.133170741555E-02  -168.526272355     0.478E-02
 secdiag> predicted and actual gradient components,=    -1.336030589        -1.336030919    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646319855       0.4779763337E-02   0.6016075751E-05   0.1944710964E-04 after     53 steps, step: 0.0001917775
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134031187912E-02  0.133166553186E-02  -168.526272355     0.108E-02
 secdiag> predicted and actual gradient components,=    -1.335988705        -1.335989036    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646320823       0.1077623383E-02   0.1118794219E-04   0.1720401727E-04 after     54 steps, step: 0.0000403956
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134031633422E-02  0.133166998680E-02  -168.526272355     0.836E-03
 secdiag> predicted and actual gradient components,=    -1.335993161        -1.335993491    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646320951       0.8355640398E-03   0.1486379702E-05   0.1267432173E-04 after     55 steps, step: 0.0000187559
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134032973642E-02  0.133168338883E-02  -168.526272355     0.941E-03
 secdiag> predicted and actual gradient components,=    -1.336006563        -1.336006893    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646321129       0.9414200752E-03   0.2053250790E-05   0.3539630461E-05 after     56 steps, step: 0.0000393055
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134035947727E-02  0.133171312947E-02  -168.526272355     0.178E-02
 secdiag> predicted and actual gradient components,=    -1.336036303        -1.336036633    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646321264       0.1783970973E-02   0.1568228956E-05   0.3621479714E-05 after     57 steps, step: 0.0000661583
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134036169800E-02  0.133171535015E-02  -168.526272355     0.782E-03
 secdiag> predicted and actual gradient components,=    -1.336038524        -1.336038854    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646321416       0.7821283786E-03   0.1752446783E-05   0.3320675711E-05 after     58 steps, step: 0.0000199706
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134036906059E-02  0.133172271259E-02  -168.526272355     0.532E-03
 secdiag> predicted and actual gradient components,=    -1.336045887        -1.336046216    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646321509       0.5320563314E-03   0.1082545093E-05   0.2834991857E-05 after     59 steps, step: 0.0000320031
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.6463        -8.6463        -8.6464     -0.134037894264E-02  0.133173259456E-02  -168.526272355     0.480E-03
 secdiag> predicted and actual gradient components,=    -1.336055769        -1.336056098    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.646321562       0.4796713206E-03   0.6105726913E-06   0.1693117778E-05 after     60 steps, step: 0.0000241990
 xmylbfgs> Smallest eigenvalue converged in   60 steps. Eigenvalue=     -8.6463216 RMS force=      0.0004797 % changes=    0.61057E-06    0.16931E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0015674187
 beig> Overlap with previous vector=      0.6175644
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.133606E+01   -0.864632E+01 -0.100000E+00  0.110000E+00    0.542177E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.43483029150394259        0.4590709665     after      0 steps
 energy increase:    -168.434830291504     to     -168.420434637606     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -168.45313202315585954        0.4289758096     after      1 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -168.57954150261898008        0.5073009559     after      2 steps, step:  0.86100E-01
 mylbfgs> Energy and RMS force=    -168.69297819139742955        0.5764783011     after      3 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.82098307086766908        0.6901943411     after      4 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.94956819274307236        0.8199711817     after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.08190065680955172        0.9247164665     after      6 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.20828372528200134         1.036497055     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.33514497238959962         1.111328307     after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.49385630277015480         1.048276725     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.83229994131119156         1.084447757     after     10 steps, step:  0.91932E-01
 mylbfgs> Energy and RMS force=    -170.02712230071171007        0.9609508120     after     11 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.28010700424590596        0.6159241502     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.40929917442488772        0.7150475589     after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.58215738910789128        0.6271406521     after     14 steps, step:  0.90670E-01
 mylbfgs> Energy and RMS force=    -170.69807347592529823        0.5108864246     after     15 steps, step:  0.63900E-01
 mylbfgs> Energy and RMS force=    -170.78168116847288616        0.3618439858     after     16 steps, step:  0.62696E-01
 mylbfgs> Energy and RMS force=    -170.82580528117446761        0.3736231442     after     17 steps, step:  0.55293E-01
 mylbfgs> Energy and RMS force=    -170.83705797656904224        0.3291161969     after     18 steps, step:  0.45423E-01
 mylbfgs> Energy and RMS force=    -170.86595716946709445        0.1900552226     after     19 steps, step:  0.30454E-01
 mylbfgs> Energy and RMS force=    -170.87460855338841270        0.1614280949     after     20 steps, step:  0.14941E-01
 bfgsts> RMS grad=    0.4612117863     subspace grad=    0.1614280949     unscaled EF step length=    0.1509997930    

 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     56.787         56.787         56.786     -0.458530310954E-02  0.464208988339E-02  -170.874608553      17.1    
 secdiag> predicted and actual gradient components,=    -4.613696496        -4.613647396    
 xmylbfgs> Eigenvalue and RMS=     56.78710158         17.09102657     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     41.234         41.234         41.234     -0.457283220152E-02  0.461406613886E-02  -170.874608553      12.5    
 secdiag> predicted and actual gradient components,=    -4.593449170        -4.593425414    
 xmylbfgs> Eigenvalue, RMS, % change=    41.23410978        12.48571760        37.71875246     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     22.579         22.579         22.579     -0.445489272568E-02  0.447747212215E-02  -170.874608553      6.49    
 secdiag> predicted and actual gradient components,=    -4.466182424        -4.466186958    
 xmylbfgs> Eigenvalue, RMS, % changes=    22.57944226        6.488580903        82.61792876        151.4991333     after      2 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     14.812         14.812         14.812     -0.413321715928E-02  0.414802947549E-02  -170.874608553      6.57    
 secdiag> predicted and actual gradient components,=    -4.140623317        -4.140635146    
 xmylbfgs> Eigenvalue, RMS, % changes=    14.81235102        6.568413945        52.43658637        178.3765367     after      3 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     10.461         10.461         10.461     -0.391648414487E-02  0.392694487405E-02  -170.874608553      5.11    
 secdiag> predicted and actual gradient components,=    -3.921714509        -3.921726349    
 xmylbfgs> Eigenvalue, RMS, % changes=    10.46075968        5.114765402        41.59919047        115.8489723     after      4 steps, step: 0.1621594974
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.7668         6.7668         6.7668     -0.368705842880E-02  0.369382524090E-02  -170.874608553      3.55    
 secdiag> predicted and actual gradient components,=    -3.690441835        -3.690451886    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.766841856        3.550191180        54.58850529        118.8960720     after      5 steps, step: 0.1531086563
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.1425         4.1425         4.1425     -0.341240067127E-02  0.341654318075E-02  -170.874608553      4.23    
 secdiag> predicted and actual gradient components,=    -3.414471926        -3.414479713    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.142535456        4.233280923        63.35024596        152.5207036     after      6 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.7995         2.7995         2.7995     -0.316807211254E-02  0.317087158584E-02  -170.874608553      3.33    
 secdiag> predicted and actual gradient components,=    -3.169471849        -3.169477858    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.799494667        3.331283004        47.97440067        141.7165474     after      7 steps, step: 0.1753624264
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     2.0835         2.0835         2.0835     -0.320783355727E-02  0.320991705914E-02  -170.874608553      1.70    
 secdiag> predicted and actual gradient components,=    -3.208875308        -3.208881595    
 xmylbfgs> Eigenvalue, RMS, % changes=    2.083523658        1.700361409        34.36346917        98.82353822     after      8 steps, step: 0.0318652381
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.4886         1.4886         1.4886     -0.325538904727E-02  0.325687766548E-02  -170.874608553      1.49    
 secdiag> predicted and actual gradient components,=    -3.256133356        -3.256140189    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.488640364        1.490519797        39.96151846        88.05715172     after      9 steps, step: 0.0569412736
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     1.0114         1.0114         1.0113     -0.319090922426E-02  0.319192057617E-02  -170.874608553      1.29    
 secdiag> predicted and actual gradient components,=    -3.191414900        -3.191421801    
 xmylbfgs> Eigenvalue, RMS, % changes=    1.011374769        1.287995743        47.18978662        106.0090604     after     10 steps, step: 0.0673869553
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.93479        0.93482        0.93476     -0.300749272986E-02  0.300842751804E-02  -170.874608553      3.77    
 secdiag> predicted and actual gradient components,=    -3.007960124        -3.007967741    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.9348159544        3.765878335        8.189720533        59.24421879     after     11 steps, step: 0.1496745872
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.36630        0.36633        0.36627     -0.295383519173E-02  0.295420148814E-02  -170.874608553     0.841    
 secdiag> predicted and actual gradient components,=    -2.954018340        -2.954025802    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.3663256738       0.8410771315        155.1871248        176.0862372     after     12 steps, step: 0.0432807489
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.29675        0.29678        0.29672     -0.296357792942E-02  0.296387468117E-02  -170.874608553     0.604    
 secdiag> predicted and actual gradient components,=    -2.963726305        -2.963733700    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.2967810050       0.6039142557        23.43299188        214.9851030     after     13 steps, step: 0.0155332222
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.16827        0.16830        0.16824     -0.294513562659E-02  0.294530389615E-02  -170.874608553     0.672    
 secdiag> predicted and actual gradient components,=    -2.945219761        -2.945227390    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.1683016304       0.6717629915        76.33875819        117.6602051     after     14 steps, step: 0.0408142600
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.13733        0.13736        0.13729     -0.288539462781E-02  0.288553195495E-02  -170.874608553      1.43    
 secdiag> predicted and actual gradient components,=    -2.885463291        -2.885471756    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.1373644700        1.426881939        22.52195228        116.0536892     after     15 steps, step: 0.0674133272
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.55479E-01    0.55516E-01    0.55442E-01 -0.289124144365E-02  0.289129692291E-02  -170.874608553     0.416    
 secdiag> predicted and actual gradient components,=    -2.891269183        -2.891277651    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.5551626563E-01   0.4157650842        147.4310338        203.1573332     after     16 steps, step: 0.0107947128
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.38415E-01    0.38452E-01    0.38377E-01 -0.288692137886E-02  0.288695979359E-02  -170.874608553     0.292    
 secdiag> predicted and actual gradient components,=    -2.886940586        -2.886949191    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.3845216018E-01   0.2920696352        44.37749498        257.2347284     after     17 steps, step: 0.0100433166
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.19116E-01    0.19155E-01    0.19078E-01 -0.287735182022E-02  0.287737093669E-02  -170.874608553     0.259    
 secdiag> predicted and actual gradient components,=    -2.877361378        -2.877370261    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.1915513617E-01   0.2588482525        100.7407300        189.8244374     after     18 steps, step: 0.0189732971
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.12181E-01    0.12221E-01    0.12142E-01 -0.287520333080E-02  0.287521551226E-02  -170.874608553     0.731    
 secdiag> predicted and actual gradient components,=    -2.875209422        -2.875218555    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.1222112363E-01   0.7312631854        56.73792974        214.6368644     after     19 steps, step: 0.0214359548
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.87062E-02   -0.86662E-02   -0.87462E-02 -0.287443565782E-02  0.287442695159E-02  -170.874608553     0.205    
 secdiag> predicted and actual gradient components,=    -2.874431305        -2.874440493    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8666212622E-02   0.2051123763        241.0203530        321.0323818     after     20 steps, step: 0.0061774117
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.15582E-01   -0.15542E-01   -0.15622E-01 -0.287872182153E-02  0.287870623990E-02  -170.874608553     0.143    
 secdiag> predicted and actual gradient components,=    -2.878714031        -2.878723198    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.1554171953E-01   0.1429259553        44.23903608        178.6343081     after     21 steps, step: 0.0060024821
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.21699E-01   -0.21659E-01   -0.21739E-01 -0.288620351697E-02  0.288618181835E-02  -170.874608553     0.149    
 secdiag> predicted and actual gradient components,=    -2.886192668        -2.886201818    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2165868802E-01   0.1487382801        28.24256242        59.98736112     after     22 steps, step: 0.0097212210
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.22794E-01   -0.22754E-01   -0.22834E-01 -0.289223180729E-02  0.289220901354E-02  -170.874608553     0.329    
 secdiag> predicted and actual gradient components,=    -2.892220410        -2.892229595    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2275382777E-01   0.3291034309        4.812991321        31.69624166     after     23 steps, step: 0.0108633606
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.27137E-01   -0.27097E-01   -0.27177E-01 -0.289410914300E-02  0.289408200629E-02  -170.874608553     0.897E-01
 secdiag> predicted and actual gradient components,=    -2.894095575        -2.894104761    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2709672115E-01   0.8968962719E-01    16.02737598        20.06897109     after     24 steps, step: 0.0021381411
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.28272E-01   -0.28232E-01   -0.28312E-01 -0.289471041663E-02  0.289468214439E-02  -170.874608553     0.743E-01
 secdiag> predicted and actual gradient components,=    -2.894696281        -2.894705485    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2823215458E-01   0.7425450128E-01    4.021773914        19.40456507     after     25 steps, step: 0.0018659032
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.29765E-01   -0.29725E-01   -0.29806E-01 -0.289605017051E-02  0.289602040516E-02  -170.874608553     0.923E-01
 secdiag> predicted and actual gradient components,=    -2.896035288        -2.896044529    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2972510785E-01   0.9225300352E-01    5.022532720        8.842311724     after     26 steps, step: 0.0037811919
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.31442E-01   -0.31402E-01   -0.31482E-01 -0.289557649353E-02  0.289554505130E-02  -170.874608553     0.157    
 secdiag> predicted and actual gradient components,=    -2.895560772        -2.895570086    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3140197667E-01   0.1565912010        5.340010411        10.09433936     after     27 steps, step: 0.0068197605
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.33195E-01   -0.33154E-01   -0.33235E-01 -0.289457375658E-02  0.289454056178E-02  -170.874608553     0.849E-01
 secdiag> predicted and actual gradient components,=    -2.894557159        -2.894566522    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3315439487E-01   0.8491639491E-01    5.285628658        10.34338595     after     28 steps, step: 0.0056661901
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.34370E-01   -0.34330E-01   -0.34410E-01 -0.289170832508E-02  0.289167395496E-02  -170.874608553     0.774E-01
 secdiag> predicted and actual gradient components,=    -2.891691140        -2.891700526    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3432980341E-01   0.7743866108E-01    3.423872061        8.528527557     after     29 steps, step: 0.0033507244
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.36678E-01   -0.36637E-01   -0.36718E-01 -0.288355576143E-02  0.288351908353E-02  -170.874608553     0.111    
 secdiag> predicted and actual gradient components,=    -2.883537422        -2.883546859    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3663745017E-01   0.1108426249        6.298600860        9.506816886     after     30 steps, step: 0.0094029250
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.39783E-01   -0.39742E-01   -0.39823E-01 -0.286744913333E-02  0.286740935078E-02  -170.874608553     0.256    
 secdiag> predicted and actual gradient components,=    -2.867429242        -2.867438755    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3974209984E-01   0.2557006252        7.811992034        13.61854670     after     31 steps, step: 0.0168035406
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.44212E-01   -0.44172E-01   -0.44253E-01 -0.285495454469E-02  0.285491033264E-02  -170.874608553     0.197    
 secdiag> predicted and actual gradient components,=    -2.854932439        -2.854941989    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.4417161371E-01   0.1969323328        10.02796479        17.05657301     after     32 steps, step: 0.0148498331
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.53569E-01   -0.53529E-01   -0.53610E-01 -0.281753711047E-02  0.281748354101E-02  -170.874608553     0.164    
 secdiag> predicted and actual gradient components,=    -2.817510326        -2.817519936    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.5352939374E-01   0.1639378870        17.48157297        25.75649178     after     33 steps, step: 0.0424464839
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.59748E-01   -0.59709E-01   -0.59788E-01 -0.278188183836E-02  0.278182208996E-02  -170.874608553     0.268    
 secdiag> predicted and actual gradient components,=    -2.781851964        -2.781861535    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.5970881536E-01   0.2677352656        10.34926181        26.02162103     after     34 steps, step: 0.0391584385
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.68426E-01   -0.68387E-01   -0.68465E-01 -0.275301534964E-02  0.275294692361E-02  -170.874608553     0.244    
 secdiag> predicted and actual gradient components,=    -2.752981137        -2.752990653    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.6838710354E-01   0.2435392670        12.68994844        21.72589427     after     35 steps, step: 0.0306967083
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.93705E-01   -0.93669E-01   -0.93742E-01 -0.264864838780E-02  0.264855468245E-02  -170.874608553     0.299    
 secdiag> predicted and actual gradient components,=    -2.648601535        -2.648610628    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.9366883727E-01   0.2992080015        26.99054932        36.25541097     after     36 steps, step: 0.0992840129
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.11697       -0.11694       -0.11701     -0.243312937877E-02  0.243301240445E-02  -170.874608553     0.738    
 secdiag> predicted and actual gradient components,=    -2.433070892        -2.433078509    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.1169428260       0.7380267893        19.90202350        41.52090736     after     37 steps, step: 0.1708608341
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.15074       -0.15071       -0.15077     -0.227661811175E-02  0.227646737221E-02  -170.874608553     0.386    
 secdiag> predicted and actual gradient components,=    -2.276542742        -2.276549162    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.1507112036       0.3860635474        22.40601680        37.84878958     after     38 steps, step: 0.1071605129
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.17874       -0.17871       -0.17876     -0.218470574393E-02  0.218452700636E-02  -170.874608553     0.324    
 secdiag> predicted and actual gradient components,=    -2.184616375        -2.184622012    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.1787108398       0.3236705965        15.66756456        34.56310421     after     39 steps, step: 0.0634042342
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.21126       -0.21124       -0.21129     -0.204807840402E-02  0.204786713962E-02  -170.874608553     0.340    
 secdiag> predicted and actual gradient components,=    -2.047972772        -2.047977220    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2112398911       0.3399869510        15.39910437        28.65400431     after     40 steps, step: 0.0922853987
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.23466       -0.23463       -0.23468     -0.174587719525E-02  0.174564253922E-02  -170.874608553     0.765    
 secdiag> predicted and actual gradient components,=    -1.745759867        -1.745761988    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2346331813       0.7649491945        9.970154315        23.83394421     after     41 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.26936       -0.26933       -0.26938     -0.157795506937E-02  0.157768571108E-02  -170.874608553     0.309    
 secdiag> predicted and actual gradient components,=    -1.577820390        -1.577821481    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2693349812       0.3089395000        12.88425282        21.56982724     after     42 steps, step: 0.1073115346
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.28604       -0.28602       -0.28606     -0.149202919425E-02  0.149174315357E-02  -170.874608553     0.202    
 secdiag> predicted and actual gradient components,=    -1.491886174        -1.491886766    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2860168990       0.2022046245        5.832493752        17.96527333     after     43 steps, step: 0.0542237875
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.29878       -0.29876       -0.29881     -0.137843116948E-02  0.137813238666E-02  -170.874608553     0.258    
 secdiag> predicted and actual gradient components,=    -1.378281778        -1.378281807    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2987582650       0.2580429948        4.264774413        9.848525464     after     44 steps, step: 0.0707359122
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.30748       -0.30745       -0.30750     -0.128408154009E-02  0.128377406426E-02  -170.874608553     0.242    
 secdiag> predicted and actual gradient components,=    -1.283927802        -1.283927418    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3074503318       0.2419885323        2.827145044        6.971348099     after     45 steps, step: 0.0625700761
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.31265       -0.31262       -0.31267     -0.125690946368E-02  0.125659681635E-02  -170.874608553     0.142    
 secdiag> predicted and actual gradient components,=    -1.256753140        -1.256752664    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3126215541       0.1417235660        1.654147712        4.434527601     after     46 steps, step: 0.0180996285
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.31699       -0.31696       -0.31702     -0.122941660277E-02  0.122909961200E-02  -170.874608553     0.129    
 secdiag> predicted and actual gradient components,=    -1.229258107        -1.229257573    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3169647475       0.1286269286        1.370244944        3.001726781     after     47 steps, step: 0.0202317964
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.31920       -0.31918       -0.31923     -0.122595057951E-02  0.122563137512E-02  -170.874608553     0.135    
 secdiag> predicted and actual gradient components,=    -1.225790977        -1.225790440    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3191782843       0.1348738145       0.6935110890        2.054253232     after     48 steps, step: 0.0075193299
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32118       -0.32116       -0.32121     -0.122903424250E-02  0.122871305933E-02  -170.874608553     0.895E-01
 secdiag> predicted and actual gradient components,=    -1.228873651        -1.228873134    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3211570830       0.8954437223E-01   0.6161466733        1.305384717     after     49 steps, step: 0.0038917083
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32237       -0.32235       -0.32240     -0.124244906763E-02  0.124212669357E-02  -170.874608553     0.134    
 secdiag> predicted and actual gradient components,=    -1.242287881        -1.242287416    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3223481292       0.1343533935       0.3694906474       0.9833607164     after     50 steps, step: 0.0065196188
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32317       -0.32314       -0.32319     -0.124486546210E-02  0.124454229353E-02  -170.874608553     0.712E-01
 secdiag> predicted and actual gradient components,=    -1.244703878        -1.244703416    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3231426529       0.7124608779E-01   0.2458739871       0.6144561531     after     51 steps, step: 0.0019336723
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32344       -0.32341       -0.32346     -0.124392311628E-02  0.124359967822E-02  -170.874608553     0.402E-01
 secdiag> predicted and actual gradient components,=    -1.243761397        -1.243760929    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3234121995       0.4021988339E-01   0.8334458818E-01   0.3290136526     after     52 steps, step: 0.0009695501
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32376       -0.32373       -0.32379     -0.124500663122E-02  0.124468287200E-02  -170.874608553     0.242E-01
 secdiag> predicted and actual gradient components,=    -1.244844752        -1.244844282    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3237333507       0.2423380905E-01   0.9920237699E-01   0.1824642854     after     53 steps, step: 0.0014115886
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32405       -0.32403       -0.32408     -0.124798109476E-02  0.124765704305E-02  -170.874608553     0.258E-01
 secdiag> predicted and actual gradient components,=    -1.247819069        -1.247818605    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3240259727       0.2582113945E-01   0.9030818426E-01   0.1894209734     after     54 steps, step: 0.0022187788
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32392       -0.32389       -0.32394     -0.125218850974E-02  0.125186459238E-02  -170.874608553     0.968E-01
 secdiag> predicted and actual gradient components,=    -1.252026551        -1.252026101    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3238917249       0.9681265769E-01   0.4144834923E-01   0.4889726629E-01 after     55 steps, step: 0.0033711051
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32431       -0.32428       -0.32433     -0.125211056496E-02  0.125178625845E-02  -170.874608553     0.187E-01
 secdiag> predicted and actual gradient components,=    -1.251948412        -1.251947962    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3242808543       0.1873066194E-01   0.1199976639       0.7859905174E-01 after     56 steps, step: 0.0008422878
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32435       -0.32433       -0.32438     -0.125237041797E-02  0.125204606564E-02  -170.874608553     0.127E-01
 secdiag> predicted and actual gradient components,=    -1.252208242        -1.252207794    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3243267062       0.1271660003E-01   0.1413756573E-01   0.1341182649     after     57 steps, step: 0.0004405434
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32442       -0.32439       -0.32444     -0.125331062503E-02  0.125298620659E-02  -170.874608553     0.126E-01
 secdiag> predicted and actual gradient components,=    -1.253148416        -1.253147974    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3243928104       0.1260509947E-01   0.2037781545E-01   0.3451250026E-01 after     58 steps, step: 0.0011926445
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32441       -0.32439       -0.32444     -0.125425795923E-02  0.125393354514E-02  -170.874608553     0.426E-01
 secdiag> predicted and actual gradient components,=    -1.254095752        -1.254095313    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3243884637       0.4261419930E-01   0.1339972551E-02   0.1903811596E-01 after     59 steps, step: 0.0012976896
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32448       -0.32446       -0.32451     -0.125421313297E-02  0.125388864961E-02  -170.874608553     0.119E-01
 secdiag> predicted and actual gradient components,=    -1.254050891        -1.254050453    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3244576932       0.1186903088E-01   0.2133700160E-01   0.1999731496E-01 after     60 steps, step: 0.0002765099
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32450       -0.32448       -0.32453     -0.125429089030E-02  0.125396638714E-02  -170.874608553     0.650E-02
 secdiag> predicted and actual gradient components,=    -1.254128639        -1.254128199    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3244776052       0.6502308893E-02   0.6136635372E-02   0.2747232760E-01 after     61 steps, step: 0.0002990328
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32452       -0.32450       -0.32455     -0.125450740546E-02  0.125418288309E-02  -170.874608553     0.834E-02
 secdiag> predicted and actual gradient components,=    -1.254345144        -1.254344704    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3244967110       0.8336500528E-02   0.5887803843E-02   0.1202407790E-01 after     62 steps, step: 0.0005742666
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32454       -0.32451       -0.32456     -0.125496585082E-02  0.125464131273E-02  -170.874608553     0.116E-01
 secdiag> predicted and actual gradient components,=    -1.254803582        -1.254803141    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245124754       0.1158481335E-01   0.4857879775E-02   0.1074539760E-01 after     63 steps, step: 0.0005837264
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32455       -0.32452       -0.32457     -0.125541327066E-02  0.125508872378E-02  -170.874608553     0.105E-01
 secdiag> predicted and actual gradient components,=    -1.255250997        -1.255250558    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245212707       0.1047289260E-01   0.2710229656E-02   0.7567977772E-02 after     64 steps, step: 0.0006874426
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32455       -0.32453       -0.32458     -0.125551739308E-02  0.125519284001E-02  -170.874608553     0.409E-02
 secdiag> predicted and actual gradient components,=    -1.255355117        -1.255354678    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245275314       0.4094519797E-02   0.1929185637E-02   0.4639363008E-02 after     65 steps, step: 0.0001512863
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32456       -0.32453       -0.32458     -0.125569618072E-02  0.125537162484E-02  -170.874608553     0.422E-02
 secdiag> predicted and actual gradient components,=    -1.255533903        -1.255533465    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245302807       0.4217310084E-02   0.8471713743E-03   0.2776340668E-02 after     66 steps, step: 0.0000991254
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32456       -0.32454       -0.32459     -0.125625927114E-02  0.125593471012E-02  -170.874608553     0.525E-02
 secdiag> predicted and actual gradient components,=    -1.256096991        -1.256096556    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245354840       0.5253753909E-02   0.1603296866E-02   0.2450454657E-02 after     67 steps, step: 0.0002475734
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32457       -0.32454       -0.32459     -0.125757177921E-02  0.125724721192E-02  -170.874608553     0.102E-01
 secdiag> predicted and actual gradient components,=    -1.257409496        -1.257409067    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245417731       0.1019213064E-01   0.1937838793E-02   0.3541104590E-02 after     68 steps, step: 0.0005428458
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32458       -0.32455       -0.32460     -0.125882365268E-02  0.125849907724E-02  -170.874608553     0.586E-02
 secdiag> predicted and actual gradient components,=    -1.258661365        -1.258660942    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245498679       0.5858390256E-02   0.2494157018E-02   0.4431947478E-02 after     69 steps, step: 0.0005286985
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32458       -0.32456       -0.32461     -0.125989230722E-02  0.125956772493E-02  -170.874608553     0.487E-02
 secdiag> predicted and actual gradient components,=    -1.259730016        -1.259729598    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245567466       0.4865107106E-02   0.2119435062E-02   0.4613539218E-02 after     70 steps, step: 0.0004693117
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32459       -0.32457       -0.32462     -0.126192660338E-02  0.126160201219E-02  -170.874608553     0.688E-02
 secdiag> predicted and actual gradient components,=    -1.261764308        -1.261763897    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245656713       0.6883662329E-02   0.2749733633E-02   0.4869110416E-02 after     71 steps, step: 0.0008840686
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32460       -0.32457       -0.32463     -0.126464317040E-02  0.126431857083E-02  -170.874608553     0.156E-01
 secdiag> predicted and actual gradient components,=    -1.264480871        -1.264480472    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245740840       0.1562082275E-01   0.2591910885E-02   0.5341573247E-02 after     72 steps, step: 0.0012320983
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32461       -0.32459       -0.32464     -0.126567435422E-02  0.126534974186E-02  -170.874608553     0.903E-02
 secdiag> predicted and actual gradient components,=    -1.265512048        -1.265511653    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3245869048       0.9028669881E-02   0.3949879328E-02   0.6541687835E-02 after     73 steps, step: 0.0004302169
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32463       -0.32461       -0.32466     -0.126863231640E-02  0.126830768249E-02  -170.874608553     0.836E-02
 secdiag> predicted and actual gradient components,=    -1.268469999        -1.268469616    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3246084854       0.8356223565E-02   0.6648180655E-02   0.1059779739E-01 after     74 steps, step: 0.0012929117
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32465       -0.32462       -0.32467     -0.127116432395E-02  0.127083967601E-02  -170.874608553     0.992E-02
 secdiag> predicted and actual gradient components,=    -1.271002000        -1.271001627    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3246225304       0.9915492054E-02   0.4326565186E-02   0.1097445820E-01 after     75 steps, step: 0.0010774513
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32468       -0.32466       -0.32471     -0.128039023764E-02  0.128006555676E-02  -170.874608553     0.229E-01
 secdiag> predicted and actual gradient components,=    -1.280227897        -1.280227561    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3246555669       0.2285062949E-01   0.1017587562E-01   0.1450200054E-01 after     76 steps, step: 0.0036801389
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32472       -0.32469       -0.32474     -0.128823468350E-02  0.128790996803E-02  -170.874608553     0.139E-01
 secdiag> predicted and actual gradient components,=    -1.288072326        -1.288072021    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3246903462       0.1392643768E-01   0.1071151814E-01   0.2088630377E-01 after     77 steps, step: 0.0031207244
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32474       -0.32471       -0.32476     -0.128974602575E-02  0.128942129052E-02  -170.874608553     0.863E-02
 secdiag> predicted and actual gradient components,=    -1.289583658        -1.289583359    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3247101472       0.8627897565E-02   0.6098051368E-02   0.1680891632E-01 after     78 steps, step: 0.0005470035
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32476       -0.32473       -0.32478     -0.129288901499E-02  0.129256425967E-02  -170.874608553     0.765E-02
 secdiag> predicted and actual gradient components,=    -1.292726637        -1.292726349    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3247302192       0.7650307550E-02   0.6181136484E-02   0.1227881092E-01 after     79 steps, step: 0.0010798813
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32478       -0.32475       -0.32480     -0.129898296890E-02  0.129865818923E-02  -170.874608553     0.986E-02
 secdiag> predicted and actual gradient components,=    -1.298820579        -1.298820312    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3247546471       0.9858559450E-02   0.7521964827E-02   0.1370263637E-01 after     80 steps, step: 0.0022310354
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32479       -0.32477       -0.32482     -0.130837980919E-02  0.130805501527E-02  -170.874608553     0.153E-01
 secdiag> predicted and actual gradient components,=    -1.308217412        -1.308217175    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3247690590       0.1531594028E-01   0.4437591106E-02   0.1195922214E-01 after     81 steps, step: 0.0034298702
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32481       -0.32478       -0.32483     -0.130933788569E-02  0.130901307642E-02  -170.874608553     0.727E-02
 secdiag> predicted and actual gradient components,=    -1.309175481        -1.309175247    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3247844240       0.7270738084E-02   0.4730821404E-02   0.9168202575E-02 after     82 steps, step: 0.0004138167
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32482       -0.32479       -0.32484     -0.131040442110E-02  0.131007960144E-02  -170.874608553     0.698E-02
 secdiag> predicted and actual gradient components,=    -1.310242011        -1.310241781    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3247947997       0.6983306350E-02   0.3194525139E-02   0.7925195416E-02 after     83 steps, step: 0.0004648865
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32484       -0.32481       -0.32486     -0.131496701314E-02  0.131464217614E-02  -170.874608553     0.894E-02
 secdiag> predicted and actual gradient components,=    -1.314804595        -1.314804378    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248121604       0.8937339277E-02   0.5344862046E-02   0.8539216442E-02 after     84 steps, step: 0.0018027649
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32484       -0.32481       -0.32486     -0.132153735046E-02  0.132121251124E-02  -170.874608553     0.212E-01
 secdiag> predicted and actual gradient components,=    -1.321374931        -1.321374733    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248145130       0.2122795528E-01   0.7242817409E-03   0.6069105075E-02 after     85 steps, step: 0.0025510900
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32486       -0.32483       -0.32488     -0.132220780964E-02  0.132188295345E-02  -170.874608553     0.639E-02
 secdiag> predicted and actual gradient components,=    -1.322045382        -1.322045186    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248315393       0.6387600081E-02   0.5241563747E-02   0.5965807524E-02 after     86 steps, step: 0.0003083045
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32486       -0.32484       -0.32489     -0.132306091609E-02  0.132273605564E-02  -170.874608553     0.333E-02
 secdiag> predicted and actual gradient components,=    -1.322898486        -1.322898293    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248358109       0.3329745573E-02   0.1315007278E-02   0.6556502099E-02 after     87 steps, step: 0.0003425592
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32486       -0.32484       -0.32489     -0.132472470943E-02  0.132439984532E-02  -170.874608553     0.362E-02
 secdiag> predicted and actual gradient components,=    -1.324562277        -1.324562090    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248394434       0.3618235242E-02   0.1118263188E-02   0.2433255761E-02 after     88 steps, step: 0.0006800981
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32487       -0.32484       -0.32489     -0.132603937456E-02  0.132571450763E-02  -170.874608553     0.490E-02
 secdiag> predicted and actual gradient components,=    -1.325876941        -1.325876757    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248422189       0.4895133376E-02   0.8544126339E-03   0.1972666267E-02 after     89 steps, step: 0.0005823165
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32487       -0.32484       -0.32489     -0.132706519332E-02  0.132674032494E-02  -170.874608553     0.283E-02
 secdiag> predicted and actual gradient components,=    -1.326902759        -1.326902579    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248437436       0.2827287794E-02   0.4693516398E-03   0.1323760263E-02 after     90 steps, step: 0.0005023077
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32487       -0.32484       -0.32489     -0.132664546933E-02  0.132632060033E-02  -170.874608553     0.127E-02
 secdiag> predicted and actual gradient components,=    -1.326483035        -1.326482854    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248443586       0.1267731405E-02   0.1893325048E-03   0.6586832559E-03 after     91 steps, step: 0.0001725225
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32487       -0.32484       -0.32489     -0.132642621924E-02  0.132610134986E-02  -170.874608553     0.107E-02
 secdiag> predicted and actual gradient components,=    -1.326263785        -1.326263603    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248446724       0.1070492741E-02   0.9658759818E-04   0.2859199201E-03 after     92 steps, step: 0.0000867852
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32487       -0.32485       -0.32489     -0.132637979476E-02  0.132605492496E-02  -170.874608553     0.122E-02
 secdiag> predicted and actual gradient components,=    -1.326217360        -1.326217178    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248450313       0.1215622112E-02   0.1104927533E-03   0.2070802448E-03 after     93 steps, step: 0.0000682293
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32487       -0.32484       -0.32489     -0.132642244793E-02  0.132609757824E-02  -170.874608553     0.288E-02
 secdiag> predicted and actual gradient components,=    -1.326260013        -1.326259831    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248449797       0.2875966233E-02   0.1588765802E-04   0.9460511284E-04 after     94 steps, step: 0.0001117530
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32487       -0.32485       -0.32489     -0.132649105404E-02  0.132616618407E-02  -170.874608553     0.660E-03
 secdiag> predicted and actual gradient components,=    -1.326328619        -1.326328437    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248453320       0.6602329601E-03   0.1084417149E-03   0.9255407414E-04 after     95 steps, step: 0.0000387919
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.32487       -0.32485       -0.32489     -0.132655047867E-02  0.132622560866E-02  -170.874608553     0.491E-03
 secdiag> predicted and actual gradient components,=    -1.326388044        -1.326387862    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3248453792       0.4912317862E-03   0.1453348211E-04   0.1229751813E-03 after     96 steps, step: 0.0000266581
 xmylbfgs> Smallest eigenvalue converged in   96 steps. Eigenvalue=     -0.3248454 RMS force=      0.0004912 % changes=    0.14533E-04    0.12298E-03
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007405399
 beig> Overlap with previous vector=      0.3231000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.132639E+01   -0.324845E+00 -0.110000E+00  0.100000E+00    0.192438E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.72870298230765229        0.4404515668     after      0 steps
 mylbfgs> Energy and RMS force=    -170.86420173080671248        0.7658406374     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.09320255272302802        0.5165679731     after      2 steps, step:  0.82629E-01
 mylbfgs> Energy and RMS force=    -171.26906018945484789        0.4548009533     after      3 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.42580473602944835        0.6105958532     after      4 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.58540123668524302        0.7899760462     after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.75068378277637748        0.9536930942     after      6 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.94167196769137718         1.100144407     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.16413642745982315         1.085319921     after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.42827606756975456         1.029973044     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.62181371890042669        0.8094110676     after     10 steps, step:  0.92752E-01
 mylbfgs> Energy and RMS force=    -172.71822033602848023        0.6284340691     after     11 steps, step:  0.96191E-01
 mylbfgs> Energy and RMS force=    -172.84094009219154486        0.4998409618     after     12 steps, step:  0.75513E-01
 mylbfgs> Energy and RMS force=    -172.90410716986636430        0.2646768173     after     13 steps, step:  0.36584E-01
 mylbfgs> Energy and RMS force=    -172.92752977198475151        0.2083324514     after     14 steps, step:  0.25277E-01
 mylbfgs> Energy and RMS force=    -172.93887131144168734        0.1631918712     after     15 steps, step:  0.23891E-01
 mylbfgs> Energy and RMS force=    -172.94510947794788081        0.1372937655     after     16 steps, step:  0.20644E-01
 mylbfgs> Energy and RMS force=    -172.94977522839550943        0.5913380182E-01 after     17 steps, step:  0.87653E-02
 mylbfgs> Energy and RMS force=    -172.95101120189144694        0.3901699605E-01 after     18 steps, step:  0.42951E-02
 mylbfgs> Energy and RMS force=    -172.95181948837668529        0.2770123716E-01 after     19 steps, step:  0.51307E-02
 mylbfgs> Energy and RMS force=    -172.95219708361960897        0.2461270808E-01 after     20 steps, step:  0.48181E-02
 bfgsts> RMS grad=    0.6513403235E-01 subspace grad=    0.2461270808E-01 unscaled EF step length=    0.8850148053    

 BFGSTS> Beginning of optimization cycle    7.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     52.023         52.023         52.023     -0.617897479145E-03  0.669920072482E-03  -172.952197084      9.94    
 secdiag> predicted and actual gradient components,=   -0.6439087758       -0.6439112035    
 xmylbfgs> Eigenvalue and RMS=     52.02266558         9.939227398     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     43.825         43.825         43.825     -0.617324787072E-03  0.661150216388E-03  -172.952197084      6.62    
 secdiag> predicted and actual gradient components,=   -0.6392375017       -0.6392385131    
 xmylbfgs> Eigenvalue, RMS, % change=    43.82548243        6.620403384        18.70414814     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     35.455         35.455         35.455     -0.592997548324E-03  0.628452207224E-03  -172.952197084      4.88    
 secdiag> predicted and actual gradient components,=   -0.6107248778       -0.6107222337    
 xmylbfgs> Eigenvalue, RMS, % changes=    35.45468150        4.878306191        23.60986073        46.73003219     after      2 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     31.201         31.201         31.201     -0.550703689385E-03  0.581905098727E-03  -172.952197084      6.25    
 secdiag> predicted and actual gradient components,=   -0.5663043941       -0.5663000948    
 xmylbfgs> Eigenvalue, RMS, % changes=    31.20141861        6.254211764        13.63163306        40.45990338     after      3 steps, step: 0.1932907196
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     27.309         27.309         27.309     -0.513925815426E-03  0.541234842331E-03  -172.952197084      3.79    
 secdiag> predicted and actual gradient components,=   -0.5275803289       -0.5275767107    
 xmylbfgs> Eigenvalue, RMS, % changes=    27.30903274        3.794237659        14.25310777        29.82767219     after      4 steps, step: 0.1543981065
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     23.809         23.809         23.809     -0.464889920892E-03  0.488698950363E-03  -172.952197084      2.88    
 secdiag> predicted and actual gradient components,=   -0.4767944356       -0.4767926664    
 xmylbfgs> Eigenvalue, RMS, % changes=    23.80903392        2.877713770        14.70029749        31.04865450     after      5 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     21.940         21.940         21.940     -0.414999330133E-03  0.436939209123E-03  -172.952197084      4.37    
 secdiag> predicted and actual gradient components,=   -0.4259692696       -0.4259699650    
 xmylbfgs> Eigenvalue, RMS, % changes=    21.93988254        4.368387028        8.519422934        24.47210093     after      6 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     20.368         20.368         20.368     -0.375396473430E-03  0.395764880039E-03  -172.952197084      2.42    
 secdiag> predicted and actual gradient components,=   -0.3855806767       -0.3855828156    
 xmylbfgs> Eigenvalue, RMS, % changes=    20.36841001        2.423650094        7.715243969        16.89196117     after      7 steps, step: 0.1738280730
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     19.526         19.526         19.526     -0.373369055296E-03  0.392895305879E-03  -172.952197084      1.91    
 secdiag> predicted and actual gradient components,=   -0.3831321806       -0.3831343381    
 xmylbfgs> Eigenvalue, RMS, % changes=    19.52625399        1.912642147        4.312942079        12.36094005     after      8 steps, step: 0.0563056928
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     18.093         18.093         18.093     -0.361312241182E-03  0.379405547903E-03  -172.952197084      1.91    
 secdiag> predicted and actual gradient components,=   -0.3703588945       -0.3703614380    
 xmylbfgs> Eigenvalue, RMS, % changes=    18.09331062        1.912890466        7.919741184        12.57425711     after      9 steps, step: 0.1828983846
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     18.293         18.293         18.293     -0.326260122506E-03  0.344552851658E-03  -172.952197084      4.04    
 secdiag> predicted and actual gradient components,=   -0.3354064871       -0.3354094573    
 xmylbfgs> Eigenvalue, RMS, % changes=    18.29273328        4.037316720        1.090174202        6.743228007     after     10 steps, step: 0.1513970523
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     17.514         17.514         17.514     -0.333075319503E-03  0.350589346795E-03  -172.952197084     0.962    
 secdiag> predicted and actual gradient components,=   -0.3418323331       -0.3418355409    
 xmylbfgs> Eigenvalue, RMS, % changes=    17.51403152       0.9622439491        4.446159392        3.307514308     after     11 steps, step: 0.0465656149
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     17.416         17.416         17.416     -0.331539991549E-03  0.348955951097E-03  -172.952197084     0.639    
 secdiag> predicted and actual gradient components,=   -0.3402479713       -0.3402512234    
 xmylbfgs> Eigenvalue, RMS, % changes=    17.41596395       0.6389017703       0.5630901025        5.034285378     after     12 steps, step: 0.0135839506
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     17.264         17.264         17.264     -0.321576523874E-03  0.338840640495E-03  -172.952197084     0.694    
 secdiag> predicted and actual gradient components,=   -0.3302085822       -0.3302120055    
 xmylbfgs> Eigenvalue, RMS, % changes=    17.26412150       0.6938352804       0.8795260620        1.447568689     after     13 steps, step: 0.0456348200
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     17.155         17.155         17.155     -0.314154178056E-03  0.331309059220E-03  -172.952197084      1.16    
 secdiag> predicted and actual gradient components,=   -0.3227316186       -0.3227348982    
 xmylbfgs> Eigenvalue, RMS, % changes=    17.15488601        1.156670075       0.6367602548        1.521886789     after     14 steps, step: 0.0523245985
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     17.065         17.065         17.065     -0.310068220330E-03  0.327133249897E-03  -172.952197084     0.677    
 secdiag> predicted and actual gradient components,=   -0.3186007351       -0.3186038420    
 xmylbfgs> Eigenvalue, RMS, % changes=    17.06503435       0.6765703413       0.5265249297        1.166637886     after     15 steps, step: 0.0320959492
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     17.012         17.012         17.012     -0.308424835538E-03  0.325436506387E-03  -172.952197084     0.447    
 secdiag> predicted and actual gradient components,=   -0.3169306710       -0.3169336134    
 xmylbfgs> Eigenvalue, RMS, % changes=    17.01167553       0.4470068315       0.3136599353       0.8418363628     after     16 steps, step: 0.0249299367
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.975         16.975         16.975     -0.308147843441E-03  0.325122860232E-03  -172.952197084     0.422    
 secdiag> predicted and actual gradient components,=   -0.3166353518       -0.3166380616    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.97502136       0.4216171913       0.2159300605       0.5302672819     after     17 steps, step: 0.0208264653
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.929         16.929         16.929     -0.305489202248E-03  0.322417953669E-03  -172.952197084     0.622    
 secdiag> predicted and actual gradient components,=   -0.3139535780       -0.3139559558    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.92875591       0.6215798292       0.2732950583       0.4898152450     after     18 steps, step: 0.0473147138
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.905         16.905         16.905     -0.304150407345E-03  0.321054978230E-03  -172.952197084     0.428    
 secdiag> predicted and actual gradient components,=   -0.3126026928       -0.3126048598    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.90457550       0.4276223865       0.1430406251       0.4167266063     after     19 steps, step: 0.0219066370
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.893         16.893         16.893     -0.304385207500E-03  0.321278242325E-03  -172.952197084     0.220    
 secdiag> predicted and actual gradient components,=   -0.3128317249       -0.3128339417    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.89303943       0.2204983023       0.6828888800E-01   0.2114271939     after     20 steps, step: 0.0056020633
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.886         16.886         16.886     -0.304515935767E-03  0.321401645664E-03  -172.952197084     0.190    
 secdiag> predicted and actual gradient components,=   -0.3129587907       -0.3129610758    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.88571458       0.1897280161       0.4337895497E-01   0.1116974660     after     21 steps, step: 0.0062222366
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.874         16.874         16.874     -0.304533226199E-03  0.321407336543E-03  -172.952197084     0.188    
 secdiag> predicted and actual gradient components,=   -0.3129702814       -0.3129726039    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.87411502       0.1884152540       0.6874175657E-01   0.1121505310     after     22 steps, step: 0.0124242583
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.873         16.873         16.873     -0.305092482392E-03  0.321965804488E-03  -172.952197084     0.478    
 secdiag> predicted and actual gradient components,=   -0.3135291434       -0.3135315667    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.87332673       0.4776869148       0.4671807490E-02   0.7341677554E-01 after     23 steps, step: 0.0194074253
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.863         16.863         16.863     -0.304910273059E-03  0.321773067924E-03  -172.952197084     0.104    
 secdiag> predicted and actual gradient components,=   -0.3133416705       -0.3133440669    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.86279957       0.1036620020       0.6242827305E-01   0.6710299707E-01 after     24 steps, step: 0.0051913283
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.862         16.862         16.862     -0.304965079579E-03  0.321827096116E-03  -172.952197084     0.564E-01
 secdiag> predicted and actual gradient components,=   -0.3133960878       -0.3133984765    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.86202112       0.5643130693E-01   0.4616606040E-02   0.6704776116E-01 after     25 steps, step: 0.0014162994
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.861         16.861         16.861     -0.305070740382E-03  0.321932110694E-03  -172.952197084     0.529E-01
 secdiag> predicted and actual gradient components,=   -0.3135014255       -0.3135038202    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.86137500       0.5291640274E-01   0.3831953208E-02   0.8448736155E-02 after     26 steps, step: 0.0017936056
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.861         16.861         16.861     -0.305258268185E-03  0.322118792980E-03  -172.952197084     0.705E-01
 secdiag> predicted and actual gradient components,=   -0.3136885306       -0.3136909554    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.86052942       0.7046427918E-01   0.5015183789E-02   0.8847329176E-02 after     27 steps, step: 0.0039148474
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.861         16.861         16.861     -0.305394722574E-03  0.322255305974E-03  -172.952197084     0.120    
 secdiag> predicted and actual gradient components,=   -0.3138250143       -0.3138274757    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.86058817       0.1198993924       0.3484768894E-03   0.4666689423E-02 after     28 steps, step: 0.0048351309
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305328896133E-03  0.322188860025E-03  -172.952197084     0.224E-01
 secdiag> predicted and actual gradient components,=   -0.3137588781       -0.3137613291    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85996860       0.2236543514E-01   0.3674801487E-02   0.3326311792E-02 after     29 steps, step: 0.0018237408
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305321376231E-03  0.322181282002E-03  -172.952197084     0.166E-01
 secdiag> predicted and actual gradient components,=   -0.3137513291       -0.3137537810    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85991051       0.1655010499E-01   0.3445491304E-03   0.4019363279E-02 after     30 steps, step: 0.0003913859
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305324684149E-03  0.322184510111E-03  -172.952197084     0.164E-01
 secdiag> predicted and actual gradient components,=   -0.3137545971       -0.3137570529    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85983067       0.1635297417E-01   0.4735212312E-03   0.8180719931E-03 after     31 steps, step: 0.0009910061
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305343182276E-03  0.322203037769E-03  -172.952197084     0.508E-01
 secdiag> predicted and actual gradient components,=   -0.3137731100       -0.3137755603    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85986022       0.5083559066E-01   0.1752208088E-03   0.2982995927E-03 after     32 steps, step: 0.0012547028
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305336671943E-03  0.322196435121E-03  -172.952197084     0.114E-01
 secdiag> predicted and actual gradient components,=   -0.3137665535       -0.3137690076    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85976795       0.1144477796E-01   0.5472752589E-03   0.3720534912E-03 after     33 steps, step: 0.0003770707
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305337190809E-03  0.322196938612E-03  -172.952197084     0.798E-02
 secdiag> predicted and actual gradient components,=   -0.3137670647       -0.3137695187    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85975253       0.7981933908E-02   0.9142276967E-04   0.6386985289E-03 after     34 steps, step: 0.0002016244
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305329030851E-03  0.322188754410E-03  -172.952197084     0.874E-02
 secdiag> predicted and actual gradient components,=   -0.3137588926       -0.3137613454    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85972826       0.8742245683E-02   0.1439785409E-03   0.2354014422E-03 after     35 steps, step: 0.0005829984
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305288625611E-03  0.322148325068E-03  -172.952197084     0.109E-01
 secdiag> predicted and actual gradient components,=   -0.3137184753       -0.3137209272    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85970412       0.1092534452E-01   0.1431711064E-03   0.2871498534E-03 after     36 steps, step: 0.0006399698
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305208144340E-03  0.322067837971E-03  -172.952197084     0.214E-01
 secdiag> predicted and actual gradient components,=   -0.3136379912       -0.3136404400    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85969836       0.2141865509E-01   0.3418434089E-04   0.1773554963E-03 after     37 steps, step: 0.0011658331
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305214789847E-03  0.322074462161E-03  -172.952197084     0.688E-02
 secdiag> predicted and actual gradient components,=   -0.3136446260       -0.3136470755    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85967710       0.6882174141E-02   0.1260898952E-03   0.1602742792E-03 after     38 steps, step: 0.0002782909
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305209503637E-03  0.322069169783E-03  -172.952197084     0.632E-02
 secdiag> predicted and actual gradient components,=   -0.3136393367       -0.3136417862    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85967079       0.6317163513E-02   0.3743299287E-04   0.1635229353E-03 after     39 steps, step: 0.0001263695
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305177392363E-03  0.322037042025E-03  -172.952197084     0.835E-02
 secdiag> predicted and actual gradient components,=   -0.3136072172       -0.3136096655    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85965435       0.8348210636E-02   0.9752834823E-04   0.1349613776E-03 after     40 steps, step: 0.0005269259
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305140505077E-03  0.322000132542E-03  -172.952197084     0.111E-01
 secdiag> predicted and actual gradient components,=   -0.3135703188       -0.3135727652    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85963222       0.1108317007E-01   0.1312107170E-03   0.2287391932E-03 after     41 steps, step: 0.0009050073
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305051785773E-03  0.321911406900E-03  -172.952197084     0.298E-01
 secdiag> predicted and actual gradient components,=   -0.3134815963       -0.3134840429    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85962583       0.2980306495E-01   0.3794280651E-04   0.1691535733E-03 after     42 steps, step: 0.0023927865
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305065398209E-03  0.321924977584E-03  -172.952197084     0.112E-01
 secdiag> predicted and actual gradient components,=   -0.3134951879       -0.3134976332    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85958408       0.1122134991E-01   0.2475906004E-03   0.2855335009E-03 after     43 steps, step: 0.0002492090
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305072268702E-03  0.321931825567E-03  -172.952197084     0.111E-01
 secdiag> predicted and actual gradient components,=   -0.3135020471       -0.3135044931    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85956164       0.1111566978E-01   0.1331140343E-03   0.3807049643E-03 after     44 steps, step: 0.0005219918
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.860         16.860         16.860     -0.305062152677E-03  0.321921661708E-03  -172.952197084     0.172E-01
 secdiag> predicted and actual gradient components,=   -0.3134919072       -0.3134943564    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85951384       0.1719028638E-01   0.2835427964E-03   0.4166572082E-03 after     45 steps, step: 0.0019465050
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.859         16.859         16.859     -0.305011520112E-03  0.321870935551E-03  -172.952197084     0.261E-01
 secdiag> predicted and actual gradient components,=   -0.3134412278       -0.3134436853    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85942016       0.2611657299E-01   0.5556300385E-03   0.8391744104E-03 after     46 steps, step: 0.0043333962
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.859         16.859         16.859     -0.304829506746E-03  0.321688800369E-03  -172.952197084     0.570E-01
 secdiag> predicted and actual gradient components,=   -0.3132591536       -0.3132616356    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85929841       0.5698999206E-01   0.7221807633E-03   0.1277814814E-02 after     47 steps, step: 0.0127821079
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.859         16.859         16.859     -0.304705124677E-03  0.321564209202E-03  -172.952197084     0.321E-01
 secdiag> predicted and actual gradient components,=   -0.3131346669       -0.3131371618    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85908937       0.3208433183E-01   0.1239877851E-02   0.1962067568E-02 after     48 steps, step: 0.0063287576
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.859         16.859         16.859     -0.304540413879E-03  0.321399287486E-03  -172.952197084     0.337E-01
 secdiag> predicted and actual gradient components,=   -0.3129698507       -0.3129723593    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85887847       0.3372626746E-01   0.1251005772E-02   0.2490899134E-02 after     49 steps, step: 0.0076675727
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.859         16.859         16.859     -0.304220101157E-03  0.321078689353E-03  -172.952197084     0.402E-01
 secdiag> predicted and actual gradient components,=   -0.3126493953       -0.3126519222    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85859303       0.4017320771E-01   0.1693129893E-02   0.2944156846E-02 after     50 steps, step: 0.0143326198
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.858         16.858         16.858     -0.303593486734E-03  0.320451954366E-03  -172.952197084     0.113    
 secdiag> predicted and actual gradient components,=   -0.3120227205       -0.3120252715    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85847257       0.1133846665       0.7145555333E-03   0.2407697524E-02 after     51 steps, step: 0.0260936201
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.858         16.858         16.858     -0.303420427940E-03  0.320278443581E-03  -172.952197084     0.448E-01
 secdiag> predicted and actual gradient components,=   -0.3118494358       -0.3118519840    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85802054       0.4475117899E-01   0.2681384434E-02   0.3395959128E-02 after     52 steps, step: 0.0065443126
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.858         16.858         16.858     -0.303291314651E-03  0.320149122047E-03  -172.952197084     0.259E-01
 secdiag> predicted and actual gradient components,=   -0.3117202183       -0.3117227606    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85781229       0.2594367514E-01   0.1235331932E-02   0.3916749491E-02 after     53 steps, step: 0.0065896676
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.858         16.858         16.858     -0.303057540265E-03  0.319915169655E-03  -172.952197084     0.316E-01
 secdiag> predicted and actual gradient components,=   -0.3114863550       -0.3114888913    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85763431       0.3162879986E-01   0.1055800811E-02   0.2291145785E-02 after     54 steps, step: 0.0106838951
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302778246294E-03  0.319635606388E-03  -172.952197084     0.345E-01
 secdiag> predicted and actual gradient components,=   -0.3112069263       -0.3112094551    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85736494       0.3454729547E-01   0.1597926786E-02   0.2653744468E-02 after     55 steps, step: 0.0138448997
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.858         16.858         16.857     -0.302092530433E-03  0.318950035165E-03  -172.952197084     0.106    
 secdiag> predicted and actual gradient components,=   -0.3105212828       -0.3105237926    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85750958       0.1057566388       0.8580532151E-03   0.7398598600E-03 after     56 steps, step: 0.0271786747
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302325481329E-03  0.319182577584E-03  -172.952197084     0.157E-01
 secdiag> predicted and actual gradient components,=   -0.3107540295       -0.3107565457    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85710123       0.1569248166E-01   0.2422440948E-02   0.1564366947E-02 after     57 steps, step: 0.0067137645
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302391577833E-03  0.319248651266E-03  -172.952197084     0.121E-01
 secdiag> predicted and actual gradient components,=   -0.3108201145       -0.3108226318    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85707837       0.1209125253E-01   0.1356003712E-03   0.2558044604E-02 after     58 steps, step: 0.0016791652
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302394787639E-03  0.319251807213E-03  -172.952197084     0.121E-01
 secdiag> predicted and actual gradient components,=   -0.3108232974       -0.3108258097    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85702453       0.1212266314E-01   0.3193828298E-03   0.4549836341E-03 after     59 steps, step: 0.0024410100
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302305210113E-03  0.319162241937E-03  -172.952197084     0.378E-01
 secdiag> predicted and actual gradient components,=   -0.3107337260       -0.3107362353    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85703672       0.3784840667E-01   0.7229671509E-04   0.2470858838E-03 after     60 steps, step: 0.0046794795
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302295384415E-03  0.319152368633E-03  -172.952197084     0.103E-01
 secdiag> predicted and actual gradient components,=   -0.3107238765       -0.3107263841    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85698907       0.1028712534E-01   0.2826609353E-03   0.2103640158E-03 after     61 steps, step: 0.0002838905
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302262857957E-03  0.319119832938E-03  -172.952197084     0.720E-02
 secdiag> predicted and actual gradient components,=   -0.3106913454       -0.3106938518    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85697998       0.7200948783E-02   0.5393771526E-04   0.3365988030E-03 after     62 steps, step: 0.0010664334
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302164970037E-03  0.319021928078E-03  -172.952197084     0.704E-02
 secdiag> predicted and actual gradient components,=   -0.3105934491       -0.3105959527    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85696300       0.7038858856E-02   0.1007187658E-03   0.1546565353E-03 after     63 steps, step: 0.0033570920
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302085866878E-03  0.318942806928E-03  -172.952197084     0.582E-02
 secdiag> predicted and actual gradient components,=   -0.3105143369       -0.3105168416    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85694503       0.5817727819E-02   0.1066526535E-03   0.2073715267E-03 after     64 steps, step: 0.0022234833
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301901373206E-03  0.318758316041E-03  -172.952197084     0.285E-01
 secdiag> predicted and actual gradient components,=   -0.3103298446       -0.3103323551    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85694775       0.2849692555E-01   0.1617953827E-04   0.9047309798E-04 after     65 steps, step: 0.0046538063
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301917766620E-03  0.318774676686E-03  -172.952197084     0.367E-02
 secdiag> predicted and actual gradient components,=   -0.3103462217       -0.3103487336    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85691502       0.3667994744E-02   0.1941852606E-03   0.1780056909E-03 after     66 steps, step: 0.0007712465
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301954693327E-03  0.318811600863E-03  -172.952197084     0.253E-02
 secdiag> predicted and actual gradient components,=   -0.3103831471       -0.3103856597    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85691249       0.2527158923E-02   0.1501467650E-04   0.2091999663E-03 after     67 steps, step: 0.0011853405
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301978138253E-03  0.318835042350E-03  -172.952197084     0.280E-02
 secdiag> predicted and actual gradient components,=   -0.3104065903       -0.3104091046    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690908       0.2802821605E-02   0.2022914969E-04   0.3524382923E-04 after     68 steps, step: 0.0011479124
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302020023838E-03  0.318876930152E-03  -172.952197084     0.108E-01
 secdiag> predicted and actual gradient components,=   -0.3104484770       -0.3104509946    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85691121       0.1084373688E-01   0.1265144478E-04   0.7577702353E-05 after     69 steps, step: 0.0020579868
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301996927618E-03  0.318853829100E-03  -172.952197084     0.208E-02
 secdiag> predicted and actual gradient components,=   -0.3104253784       -0.3104278946    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690644       0.2083810738E-02   0.2832299272E-04   0.1567154436E-04 after     70 steps, step: 0.0009120723
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301995320910E-03  0.318852221994E-03  -172.952197084     0.147E-02
 secdiag> predicted and actual gradient components,=   -0.3104237715       -0.3104262876    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690608       0.1472245021E-02   0.2117941585E-05   0.3044093490E-04 after     71 steps, step: 0.0000507652
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302001203721E-03  0.318858104066E-03  -172.952197084     0.145E-02
 secdiag> predicted and actual gradient components,=   -0.3104296539       -0.3104321702    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690536       0.1445725683E-02   0.4277745100E-05   0.6395686775E-05 after     72 steps, step: 0.0003046043
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302010534483E-03  0.318867434629E-03  -172.952197084     0.309E-02
 secdiag> predicted and actual gradient components,=   -0.3104389846       -0.3104415007    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690503       0.3090446851E-02   0.1975052315E-05   0.6252797499E-05 after     73 steps, step: 0.0002977476
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302018024712E-03  0.318874924176E-03  -172.952197084     0.177E-02
 secdiag> predicted and actual gradient components,=   -0.3104464744       -0.3104489905    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690449       0.1769924325E-02   0.3197841688E-05   0.5172894066E-05 after     74 steps, step: 0.0002290794
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302042113702E-03  0.318899012456E-03  -172.952197084     0.164E-02
 secdiag> predicted and actual gradient components,=   -0.3104705631       -0.3104730786    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690362       0.1640557566E-02   0.5123352017E-05   0.8321193869E-05 after     75 steps, step: 0.0006453876
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302066660424E-03  0.318923558609E-03  -172.952197084     0.202E-02
 secdiag> predicted and actual gradient components,=   -0.3104951095       -0.3104976243    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690300       0.2022727037E-02   0.3678042766E-05   0.8801394972E-05 after     76 steps, step: 0.0005645457
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302131135783E-03  0.318988032717E-03  -172.952197084     0.323E-02
 secdiag> predicted and actual gradient components,=   -0.3105595842       -0.3105620970    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690189       0.3232071819E-02   0.6613426828E-05   0.1029146984E-04 after     77 steps, step: 0.0012937859
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302190595050E-03  0.319047491018E-03  -172.952197084     0.218E-02
 secdiag> predicted and actual gradient components,=   -0.3106190430       -0.3106215544    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690098       0.2183374205E-02   0.5368120550E-05   0.1198154773E-04 after     78 steps, step: 0.0011439075
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302194525887E-03  0.319051421513E-03  -172.952197084     0.128E-02
 secdiag> predicted and actual gradient components,=   -0.3106229737       -0.3106254852    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690058       0.1284249033E-02   0.2370467816E-05   0.7738588493E-05 after     79 steps, step: 0.0000352651
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302198090282E-03  0.319054985653E-03  -172.952197084     0.104E-02
 secdiag> predicted and actual gradient components,=   -0.3106265380       -0.3106290497    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690037       0.1036534386E-02   0.1292913240E-05   0.3663381087E-05 after     80 steps, step: 0.0000364689
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302213630192E-03  0.319070525364E-03  -172.952197084     0.151E-02
 secdiag> predicted and actual gradient components,=   -0.3106420778       -0.3106445898    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85690013       0.1509697674E-02   0.1401617941E-05   0.2694531199E-05 after     81 steps, step: 0.0002156541
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302226805189E-03  0.319083700191E-03  -172.952197084     0.981E-03
 secdiag> predicted and actual gradient components,=   -0.3106552527       -0.3106577653    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689994       0.9810679975E-03   0.1148644442E-05   0.2550262400E-05 after     82 steps, step: 0.0002238550
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302229636219E-03  0.319086531164E-03  -172.952197084     0.696E-03
 secdiag> predicted and actual gradient components,=   -0.3106580837       -0.3106605963    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689984       0.6961851807E-03   0.5889878935E-06   0.1737632343E-05 after     83 steps, step: 0.0000913029
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302237417600E-03  0.319094312260E-03  -172.952197084     0.707E-03
 secdiag> predicted and actual gradient components,=   -0.3106658649       -0.3106683778    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689966       0.7066227588E-03   0.1019498999E-05   0.1608486898E-05 after     84 steps, step: 0.0002508121
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302243532389E-03  0.319100427049E-03  -172.952197084     0.146E-02
 secdiag> predicted and actual gradient components,=   -0.3106719797       -0.3106744930    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689957       0.1461480745E-02   0.5560584535E-06   0.1575557458E-05 after     85 steps, step: 0.0002834738
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302246101228E-03  0.319102995661E-03  -172.952197084     0.774E-03
 secdiag> predicted and actual gradient components,=   -0.3106745484       -0.3106770619    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689942       0.7739159972E-03   0.8699438597E-06   0.1426002318E-05 after     86 steps, step: 0.0001134483
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302247886424E-03  0.319104780829E-03  -172.952197084     0.819E-03
 secdiag> predicted and actual gradient components,=   -0.3106763336       -0.3106788472    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689926       0.8193984963E-03   0.9659825312E-06   0.1835926399E-05 after     87 steps, step: 0.0001482685
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302250207625E-03  0.319107101802E-03  -172.952197084     0.909E-03
 secdiag> predicted and actual gradient components,=   -0.3106786547       -0.3106811686    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689911       0.9085040392E-03   0.9102518532E-06   0.1876234393E-05 after     88 steps, step: 0.0001748854
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302258763867E-03  0.319115657703E-03  -172.952197084     0.174E-02
 secdiag> predicted and actual gradient components,=   -0.3106872108       -0.3106897251    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689881       0.1739239894E-02   0.1763676038E-05   0.2673927907E-05 after     89 steps, step: 0.0005000832
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302268345536E-03  0.319125239230E-03  -172.952197084     0.150E-02
 secdiag> predicted and actual gradient components,=   -0.3106967924       -0.3106993072    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689857       0.1497533514E-02   0.1453633278E-05   0.3217309342E-05 after     90 steps, step: 0.0005720886
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302269465266E-03  0.319126358590E-03  -172.952197084     0.777E-03
 secdiag> predicted and actual gradient components,=   -0.3106979119       -0.3107004265    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689837       0.7765234056E-03   0.1134295752E-05   0.2587929047E-05 after     91 steps, step: 0.0000293836
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302272509458E-03  0.319129402669E-03  -172.952197084     0.864E-03
 secdiag> predicted and actual gradient components,=   -0.3107009561       -0.3107034700    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689820       0.8644196732E-03   0.1016725606E-05   0.2151021369E-05 after     92 steps, step: 0.0001050309
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302277266115E-03  0.319134159156E-03  -172.952197084     0.111E-02
 secdiag> predicted and actual gradient components,=   -0.3107057126       -0.3107082258    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689799       0.1111566889E-02   0.1257185956E-05   0.2273911575E-05 after     93 steps, step: 0.0002352019
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302290711517E-03  0.319147604330E-03  -172.952197084     0.143E-02
 secdiag> predicted and actual gradient components,=   -0.3107191579       -0.3107216691    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689773       0.1426947950E-02   0.1530478168E-05   0.2787664143E-05 after     94 steps, step: 0.0006846204
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302292571519E-03  0.319149464076E-03  -172.952197084     0.726E-03
 secdiag> predicted and actual gradient components,=   -0.3107210178       -0.3107235287    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689754       0.7264540599E-03   0.1154985470E-05   0.2685463655E-05 after     95 steps, step: 0.0001518903
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302293963330E-03  0.319150855773E-03  -172.952197084     0.760E-03
 secdiag> predicted and actual gradient components,=   -0.3107224096       -0.3107249204    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689742       0.7601590033E-03   0.6853311957E-06   0.1840316673E-05 after     96 steps, step: 0.0001273764
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302298071716E-03  0.319154964046E-03  -172.952197084     0.113E-02
 secdiag> predicted and actual gradient components,=   -0.3107265179       -0.3107290284    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689726       0.1134344302E-02   0.9453989314E-06   0.1630730134E-05 after     97 steps, step: 0.0002837178
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302306513561E-03  0.319163405663E-03  -172.952197084     0.113E-02
 secdiag> predicted and actual gradient components,=   -0.3107349596       -0.3107374694    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689704       0.1133951455E-02   0.1342749877E-05   0.2288148821E-05 after     98 steps, step: 0.0005570632
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302311914368E-03  0.319168806271E-03  -172.952197084     0.885E-03
 secdiag> predicted and actual gradient components,=   -0.3107403603       -0.3107428698    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689683       0.8845803923E-03   0.1254786951E-05   0.2597536844E-05 after     99 steps, step: 0.0003000715
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302323983078E-03  0.319180874669E-03  -172.952197084     0.107E-02
 secdiag> predicted and actual gradient components,=   -0.3107524289       -0.3107549376    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689652       0.1068690393E-02   0.1838476187E-05   0.3093263161E-05 after    100 steps, step: 0.0006403989
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302336101981E-03  0.319192993402E-03  -172.952197084     0.223E-02
 secdiag> predicted and actual gradient components,=   -0.3107645477       -0.3107670556    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689637       0.2231701020E-02   0.8848140819E-06   0.2723290285E-05 after    101 steps, step: 0.0005232571
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302337657018E-03  0.319194548240E-03  -172.952197084     0.101E-02
 secdiag> predicted and actual gradient components,=   -0.3107661026       -0.3107686106    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689615       0.1013675515E-02   0.1269532023E-05   0.2154346116E-05 after    102 steps, step: 0.0000690733
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302341558978E-03  0.319198449972E-03  -172.952197084     0.713E-03
 secdiag> predicted and actual gradient components,=   -0.3107700045       -0.3107725125    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689599       0.7132258006E-03   0.9584764082E-06   0.2228008444E-05 after    103 steps, step: 0.0001404677
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302345151113E-03  0.319202042078E-03  -172.952197084     0.828E-03
 secdiag> predicted and actual gradient components,=   -0.3107735966       -0.3107761046    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689589       0.8275941150E-03   0.5819757358E-06   0.1540452150E-05 after    104 steps, step: 0.0001432276
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302353055559E-03  0.319209946269E-03  -172.952197084     0.170E-02
 secdiag> predicted and actual gradient components,=   -0.3107815009       -0.3107840090    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689565       0.1695410855E-02   0.1429870202E-05   0.2011845946E-05 after    105 steps, step: 0.0004225378
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302359290373E-03  0.319216180941E-03  -172.952197084     0.139E-02
 secdiag> predicted and actual gradient components,=   -0.3107877357       -0.3107902436    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689548       0.1394101421E-02   0.1035622016E-05   0.2465492233E-05 after    106 steps, step: 0.0004018388
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302356486856E-03  0.319213377338E-03  -172.952197084     0.690E-03
 secdiag> predicted and actual gradient components,=   -0.3107849321       -0.3107874401    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689536       0.6903572991E-03   0.7213777955E-06   0.1756999819E-05 after    107 steps, step: 0.0000481797
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302352755028E-03  0.319209645397E-03  -172.952197084     0.610E-03
 secdiag> predicted and actual gradient components,=   -0.3107812002       -0.3107837083    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689526       0.6098455106E-03   0.5528418913E-06   0.1274219691E-05 after    108 steps, step: 0.0000280551
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302349555369E-03  0.319206445596E-03  -172.952197084     0.619E-03
 secdiag> predicted and actual gradient components,=   -0.3107780005       -0.3107805085    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689516       0.6192348973E-03   0.6249574993E-06   0.1177799394E-05 after    109 steps, step: 0.0001201451
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302341257139E-03  0.319198147281E-03  -172.952197084     0.161E-02
 secdiag> predicted and actual gradient components,=   -0.3107697022       -0.3107722100    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689502       0.1610029328E-02   0.7902891873E-06   0.1415246691E-05 after    110 steps, step: 0.0003808418
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302338141893E-03  0.319195031835E-03  -172.952197084     0.882E-03
 secdiag> predicted and actual gradient components,=   -0.3107665869       -0.3107690944    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689484       0.8820349485E-03   0.1071736626E-05   0.1862025821E-05 after    111 steps, step: 0.0002590929
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302338243984E-03  0.319195133756E-03  -172.952197084     0.727E-03
 secdiag> predicted and actual gradient components,=   -0.3107666889       -0.3107691962    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689473       0.7272798578E-03   0.6663333678E-06   0.1738070001E-05 after    112 steps, step: 0.0001107546
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302336841031E-03  0.319193730633E-03  -172.952197084     0.969E-03
 secdiag> predicted and actual gradient components,=   -0.3107652858       -0.3107677924    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689450       0.9688409997E-03   0.1368223788E-05   0.2034557165E-05 after    113 steps, step: 0.0004309801
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302330910131E-03  0.319187799590E-03  -172.952197084     0.308E-02
 secdiag> predicted and actual gradient components,=   -0.3107593549       -0.3107618602    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689440       0.3078139416E-02   0.5869435057E-06   0.1955167301E-05 after    114 steps, step: 0.0008107643
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302330343800E-03  0.319187232947E-03  -172.952197084     0.132E-02
 secdiag> predicted and actual gradient components,=   -0.3107587884       -0.3107612936    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689405       0.1322830708E-02   0.2102374855E-05   0.2689318373E-05 after    115 steps, step: 0.0000541416
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302326613223E-03  0.319183502114E-03  -172.952197084     0.853E-03
 secdiag> predicted and actual gradient components,=   -0.3107550577       -0.3107575623    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689376       0.8530131507E-03   0.1716256866E-05   0.3818631757E-05 after    116 steps, step: 0.0003480618
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302320644892E-03  0.319177533555E-03  -172.952197084     0.118E-02
 secdiag> predicted and actual gradient components,=   -0.3107490892       -0.3107515929    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689351       0.1175672225E-02   0.1439067158E-05   0.3155324049E-05 after    117 steps, step: 0.0005759761
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302312138473E-03  0.319169026710E-03  -172.952197084     0.145E-02
 secdiag> predicted and actual gradient components,=   -0.3107405826       -0.3107430847    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689308       0.1448097952E-02   0.2591719635E-05   0.4030786830E-05 after    118 steps, step: 0.0008274607
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302297790910E-03  0.319154679659E-03  -172.952197084     0.604E-02
 secdiag> predicted and actual gradient components,=   -0.3107262353       -0.3107287338    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689358       0.6038387621E-02   0.2978523896E-05   0.3868043387E-06 after    119 steps, step: 0.0018268269
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302299465147E-03  0.319156352589E-03  -172.952197084     0.123E-02
 secdiag> predicted and actual gradient components,=   -0.3107279089       -0.3107304081    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689239       0.1230871301E-02   0.7055486726E-05   0.4076962619E-05 after    120 steps, step: 0.0002969330
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302300885807E-03  0.319157773106E-03  -172.952197084     0.853E-03
 secdiag> predicted and actual gradient components,=   -0.3107293295       -0.3107318287    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689226       0.8527115629E-03   0.7856808127E-06   0.7841167594E-05 after    121 steps, step: 0.0000300399
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302304037490E-03  0.319160924505E-03  -172.952197084     0.943E-03
 secdiag> predicted and actual gradient components,=   -0.3107324810       -0.3107349799    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689198       0.9432145602E-03   0.1676624257E-05   0.2462305083E-05 after    122 steps, step: 0.0002044061
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302305967779E-03  0.319162854538E-03  -172.952197084     0.145E-02
 secdiag> predicted and actual gradient components,=   -0.3107344112       -0.3107369094    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689170       0.1445263243E-02   0.1636928329E-05   0.3313552613E-05 after    123 steps, step: 0.0004918938
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302308592211E-03  0.319165478714E-03  -172.952197084     0.109E-02
 secdiag> predicted and actual gradient components,=   -0.3107370355       -0.3107395328    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689144       0.1088525157E-02   0.1542816917E-05   0.3179745271E-05 after    124 steps, step: 0.0006977463
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302307924159E-03  0.319164810549E-03  -172.952197084     0.693E-03
 secdiag> predicted and actual gradient components,=   -0.3107363674       -0.3107388645    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689130       0.6932591838E-03   0.8163242378E-06   0.2359141167E-05 after    125 steps, step: 0.0001462919
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302306151440E-03  0.319163037716E-03  -172.952197084     0.661E-03
 secdiag> predicted and actual gradient components,=   -0.3107345946       -0.3107370915    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689118       0.6605937578E-03   0.7359994128E-06   0.1552323657E-05 after    126 steps, step: 0.0001621645
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302301666409E-03  0.319158552543E-03  -172.952197084     0.762E-03
 secdiag> predicted and actual gradient components,=   -0.3107301095       -0.3107326060    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689101       0.7624058942E-03   0.9749605293E-06   0.1710959949E-05 after    127 steps, step: 0.0002861741
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302285693977E-03  0.319142580025E-03  -172.952197084     0.233E-02
 secdiag> predicted and actual gradient components,=   -0.3107141370       -0.3107166319    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689093       0.2332622696E-02   0.5212398117E-06   0.1496200346E-05 after    128 steps, step: 0.0010488520
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302282793314E-03  0.319139679078E-03  -172.952197084     0.726E-03
 secdiag> predicted and actual gradient components,=   -0.3107112362       -0.3107137311    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689068       0.7262203824E-03   0.1456237254E-05   0.1977477073E-05 after    129 steps, step: 0.0000434223
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302281467157E-03  0.319138352921E-03  -172.952197084     0.614E-03
 secdiag> predicted and actual gradient components,=   -0.3107099100       -0.3107124050    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689062       0.6135031415E-03   0.3500827405E-06   0.1806320000E-05 after    130 steps, step: 0.0000133092
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302271018626E-03  0.319127904191E-03  -172.952197084     0.742E-03
 secdiag> predicted and actual gradient components,=   -0.3106994614       -0.3107019560    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689048       0.7416494377E-03   0.8640872692E-06   0.1214170013E-05 after    131 steps, step: 0.0002916240
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302241562821E-03  0.319098448472E-03  -172.952197084     0.280E-02
 secdiag> predicted and actual gradient components,=   -0.3106700056       -0.3106724986    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689047       0.2803314550E-02   0.5119962190E-07   0.9152868915E-06 after    132 steps, step: 0.0009337429
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302241772630E-03  0.319098657883E-03  -172.952197084     0.936E-03
 secdiag> predicted and actual gradient components,=   -0.3106702153       -0.3106727084    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689020       0.9364441782E-03   0.1603487288E-05   0.1654686911E-05 after    133 steps, step: 0.0000152445
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302234914727E-03  0.319091799952E-03  -172.952197084     0.638E-03
 secdiag> predicted and actual gradient components,=   -0.3106633573       -0.3106658501    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85689010       0.6376862974E-03   0.5970810425E-06   0.2200568340E-05 after    134 steps, step: 0.0002429919
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302218548370E-03  0.319075433453E-03  -172.952197084     0.746E-03
 secdiag> predicted and actual gradient components,=   -0.3106469909       -0.3106494829    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688997       0.7459461692E-03   0.7554729612E-06   0.1352554008E-05 after    135 steps, step: 0.0005564565
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302202108827E-03  0.319058993711E-03  -172.952197084     0.912E-03
 secdiag> predicted and actual gradient components,=   -0.3106305513       -0.3106330421    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688976       0.9121942817E-03   0.1249023200E-05   0.2004496170E-05 after    136 steps, step: 0.0005792065
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302162703605E-03  0.319019588403E-03  -172.952197084     0.244E-02
 secdiag> predicted and actual gradient components,=   -0.3105911460       -0.3105936343    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688966       0.2444131539E-02   0.5856887793E-06   0.1834711986E-05 after    137 steps, step: 0.0013402396
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302171375040E-03  0.319028259554E-03  -172.952197084     0.889E-03
 secdiag> predicted and actual gradient components,=   -0.3105998173       -0.3106023060    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688933       0.8891060473E-03   0.1938822960E-05   0.2524511750E-05 after    138 steps, step: 0.0002931216
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302176194623E-03  0.319033078910E-03  -172.952197084     0.957E-03
 secdiag> predicted and actual gradient components,=   -0.3106046368       -0.3106071256    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688918       0.9572921694E-03   0.9200386973E-06   0.2858861675E-05 after    139 steps, step: 0.0001824093
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302172536038E-03  0.319029420012E-03  -172.952197084     0.130E-02
 secdiag> predicted and actual gradient components,=   -0.3106009780       -0.3106034665    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688883       0.1300886832E-02   0.2087591782E-05   0.3007630499E-05 after    140 steps, step: 0.0001231213
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302155227530E-03  0.319012110964E-03  -172.952197084     0.153E-02
 secdiag> predicted and actual gradient components,=   -0.3105836692       -0.3105861566    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688831       0.1528428332E-02   0.3067730609E-05   0.5155322455E-05 after    141 steps, step: 0.0004794505
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302124388895E-03  0.318981273011E-03  -172.952197084     0.507E-02
 secdiag> predicted and actual gradient components,=   -0.3105528310       -0.3105553166    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688890       0.5066001175E-02   0.3534745263E-05   0.4670147622E-06 after    142 steps, step: 0.0008925208
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302133121238E-03  0.318990004359E-03  -172.952197084     0.863E-03
 secdiag> predicted and actual gradient components,=   -0.3105615628       -0.3105640488    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688792       0.8632860945E-03   0.5811747113E-05   0.2277001645E-05 after    143 steps, step: 0.0002414997
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302131389589E-03  0.318988272596E-03  -172.952197084     0.758E-03
 secdiag> predicted and actual gradient components,=   -0.3105598311       -0.3105623170    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688785       0.7584505286E-03   0.4496805863E-06   0.6261427726E-05 after    144 steps, step: 0.0000779290
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302116078132E-03  0.318972960827E-03  -172.952197084     0.100E-02
 secdiag> predicted and actual gradient components,=   -0.3105445195       -0.3105470042    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688752       0.1001839846E-02   0.1955004383E-05   0.2404684978E-05 after    145 steps, step: 0.0006277152
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302093330674E-03  0.318950213313E-03  -172.952197084     0.343E-02
 secdiag> predicted and actual gradient components,=   -0.3105217720       -0.3105242551    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688749       0.3426713236E-02   0.2007268385E-06   0.2155731226E-05 after    146 steps, step: 0.0009254031
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302091445946E-03  0.318948328299E-03  -172.952197084     0.131E-02
 secdiag> predicted and actual gradient components,=   -0.3105198871       -0.3105223700    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688708       0.1311440400E-02   0.2405398497E-05   0.2606125340E-05 after    147 steps, step: 0.0000779344
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302083415818E-03  0.318940297859E-03  -172.952197084     0.864E-03
 secdiag> predicted and actual gradient components,=   -0.3105118568       -0.3105143391    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688683       0.8643422738E-03   0.1506193098E-05   0.3911591631E-05 after    148 steps, step: 0.0003175467
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302063846476E-03  0.318920728148E-03  -172.952197084     0.129E-02
 secdiag> predicted and actual gradient components,=   -0.3104922873       -0.3104947684    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688650       0.1291176267E-02   0.1931464606E-05   0.3437657733E-05 after    149 steps, step: 0.0007465589
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.302036338184E-03  0.318893219401E-03  -172.952197084     0.130E-02
 secdiag> predicted and actual gradient components,=   -0.3104647788       -0.3104672584    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688609       0.1296342156E-02   0.2452603494E-05   0.4384068147E-05 after    150 steps, step: 0.0009086554
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301955248659E-03  0.318812128825E-03  -172.952197084     0.225E-02
 secdiag> predicted and actual gradient components,=   -0.3103836887       -0.3103861648    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688509       0.2252934180E-02   0.5908140148E-05   0.8360743786E-05 after    151 steps, step: 0.0022387314
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301794177972E-03  0.318651058734E-03  -172.952197084     0.588E-02
 secdiag> predicted and actual gradient components,=   -0.3102226184       -0.3102250883    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688555       0.5881580827E-02   0.2726230202E-05   0.3181909785E-05 after    152 steps, step: 0.0040871519
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301851136271E-03  0.318708015357E-03  -172.952197084     0.114E-02
 secdiag> predicted and actual gradient components,=   -0.3102795758       -0.3102820483    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688391       0.1138089184E-02   0.9740452329E-05   0.7014221862E-05 after    153 steps, step: 0.0016500587
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301852046846E-03  0.318708925590E-03  -172.952197084     0.109E-02
 secdiag> predicted and actual gradient components,=   -0.3102804862       -0.3102829590    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688366       0.1091449884E-02   0.1485976663E-05   0.1122642914E-04 after    154 steps, step: 0.0001950419
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301822824923E-03  0.318679703128E-03  -172.952197084     0.182E-02
 secdiag> predicted and actual gradient components,=   -0.3102512640       -0.3102537364    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688302       0.1822094866E-02   0.3776870914E-05   0.5262847633E-05 after    155 steps, step: 0.0003005124
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301762700218E-03  0.318619578479E-03  -172.952197084     0.456E-02
 secdiag> predicted and actual gradient components,=   -0.3101911393       -0.3101936100    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688308       0.4562453789E-02   0.3297396609E-06   0.3447131241E-05 after    156 steps, step: 0.0009647355
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301765599801E-03  0.318622477323E-03  -172.952197084     0.111E-02
 secdiag> predicted and actual gradient components,=   -0.3101940386       -0.3101965090    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688228       0.1113748554E-02   0.4745435606E-05   0.4415695929E-05 after    157 steps, step: 0.0001291346
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301752546903E-03  0.318609424227E-03  -172.952197084     0.775E-03
 secdiag> predicted and actual gradient components,=   -0.3101809856       -0.3101834552    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688210       0.7749581816E-03   0.1039310672E-05   0.5784746327E-05 after    158 steps, step: 0.0003879950
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301726779441E-03  0.318583656565E-03  -172.952197084     0.790E-03
 secdiag> predicted and actual gradient components,=   -0.3101552180       -0.3101576862    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688189       0.7900977091E-03   0.1231365194E-05   0.2270675879E-05 after    159 steps, step: 0.0006955508
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301707234144E-03  0.318564110955E-03  -172.952197084     0.108E-02
 secdiag> predicted and actual gradient components,=   -0.3101356725       -0.3101381391    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688165       0.1076074645E-02   0.1470233447E-05   0.2701598659E-05 after    160 steps, step: 0.0005734668
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301681039730E-03  0.318537916570E-03  -172.952197084     0.199E-02
 secdiag> predicted and actual gradient components,=   -0.3101094781       -0.3101119425    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688161       0.1989139381E-02   0.1892553162E-06   0.1659488766E-05 after    161 steps, step: 0.0007467320
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301693630064E-03  0.318550506705E-03  -172.952197084     0.705E-03
 secdiag> predicted and actual gradient components,=   -0.3101220684       -0.3101245336    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688143       0.7054314571E-03   0.1070743335E-05   0.1259998653E-05 after    162 steps, step: 0.0003521495
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301697252269E-03  0.318554128853E-03  -172.952197084     0.647E-03
 secdiag> predicted and actual gradient components,=   -0.3101256906       -0.3101281559    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688136       0.6468307047E-03   0.4174340443E-06   0.1488177384E-05 after    163 steps, step: 0.0001092620
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301701373559E-03  0.318558249830E-03  -172.952197084     0.114E-02
 secdiag> predicted and actual gradient components,=   -0.3101298117       -0.3101322770    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688112       0.1141922045E-02   0.1461672883E-05   0.1879106933E-05 after    164 steps, step: 0.0001759177
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301696613036E-03  0.318553488967E-03  -172.952197084     0.162E-02
 secdiag> predicted and actual gradient components,=   -0.3101250510       -0.3101275156    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688077       0.1622845184E-02   0.2031512870E-05   0.3493185782E-05 after    165 steps, step: 0.0001530050
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301679617905E-03  0.318536493438E-03  -172.952197084     0.355E-02
 secdiag> predicted and actual gradient components,=   -0.3101080557       -0.3101105180    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85688042       0.3545883319E-02   0.2099628867E-05   0.4131141779E-05 after    166 steps, step: 0.0004640108
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301664847655E-03  0.318521722619E-03  -172.952197084     0.172E-02
 secdiag> predicted and actual gradient components,=   -0.3100932851       -0.3100957464    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85687971       0.1717745796E-02   0.4215466068E-05   0.6315095023E-05 after    167 steps, step: 0.0003353812
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301642050857E-03  0.318498925168E-03  -172.952197084     0.178E-02
 secdiag> predicted and actual gradient components,=   -0.3100704880       -0.3100729480    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85687908       0.1782748075E-02   0.3728026386E-05   0.7943492611E-05 after    168 steps, step: 0.0005129144
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301597299142E-03  0.318454172543E-03  -172.952197084     0.229E-02
 secdiag> predicted and actual gradient components,=   -0.3100257358       -0.3100281935    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85687821       0.2286534009E-02   0.5161898817E-05   0.8889925395E-05 after    169 steps, step: 0.0009579504
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301512281652E-03  0.318369154229E-03  -172.952197084     0.572E-02
 secdiag> predicted and actual gradient components,=   -0.3099407179       -0.3099431722    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85687735       0.5715259443E-02   0.5113126798E-05   0.1027502588E-04 after    170 steps, step: 0.0016038729
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301464214374E-03  0.318321085530E-03  -172.952197084     0.321E-02
 secdiag> predicted and actual gradient components,=   -0.3098926500       -0.3098951027    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85687579       0.3206785972E-02   0.9268174159E-05   0.1438130143E-04 after    171 steps, step: 0.0008675142
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301367363619E-03  0.318224232672E-03  -172.952197084     0.224E-02
 secdiag> predicted and actual gradient components,=   -0.3097957981       -0.3097982491    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85687375       0.2239005010E-02   0.1208358214E-04   0.2135175742E-04 after    172 steps, step: 0.0015656150
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301278552371E-03  0.318135420088E-03  -172.952197084     0.274E-02
 secdiag> predicted and actual gradient components,=   -0.3097069862       -0.3097094362    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85687244       0.2738348529E-02   0.7801148617E-05   0.1988473170E-04 after    173 steps, step: 0.0013236928
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301104591756E-03  0.317961459103E-03  -172.952197084     0.850E-02
 secdiag> predicted and actual gradient components,=   -0.3095330254       -0.3095354742    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85687216       0.8504367820E-02   0.1633170290E-05   0.9434319034E-05 after    174 steps, step: 0.0024334550
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301081407912E-03  0.317938272900E-03  -172.952197084     0.271E-02
 secdiag> predicted and actual gradient components,=   -0.3095098404       -0.3095122891    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686975       0.2710904427E-02   0.1427328167E-04   0.1590645219E-04 after    175 steps, step: 0.0003184462
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301066815837E-03  0.317923680086E-03  -172.952197084     0.157E-02
 secdiag> predicted and actual gradient components,=   -0.3094952480       -0.3094976968    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686908       0.1566323713E-02   0.4022427831E-05   0.1829571007E-04 after    176 steps, step: 0.0001595001
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.301027883978E-03  0.317884747659E-03  -172.952197084     0.181E-02
 secdiag> predicted and actual gradient components,=   -0.3094563158       -0.3094587647    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686843       0.1814705774E-02   0.3836719087E-05   0.7859147073E-05 after    177 steps, step: 0.0004899925
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300986136722E-03  0.317842999550E-03  -172.952197084     0.171E-02
 secdiag> predicted and actual gradient components,=   -0.3094145681       -0.3094170164    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686755       0.1711684539E-02   0.5244152508E-05   0.9080871797E-05 after    178 steps, step: 0.0006135831
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300922171391E-03  0.317779033452E-03  -172.952197084     0.354E-02
 secdiag> predicted and actual gradient components,=   -0.3093506024       -0.3093530491    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686677       0.3536213581E-02   0.4623733919E-05   0.9867886670E-05 after    179 steps, step: 0.0011187585
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300890584782E-03  0.317747446076E-03  -172.952197084     0.174E-02
 secdiag> predicted and actual gradient components,=   -0.3093190154       -0.3093214607    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686610       0.1736423677E-02   0.3942650043E-05   0.8566384144E-05 after    180 steps, step: 0.0006665320
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300908055465E-03  0.317764916645E-03  -172.952197084     0.103E-02
 secdiag> predicted and actual gradient components,=   -0.3093364861       -0.3093389313    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686580       0.1025365778E-02   0.1814340219E-05   0.5756990333E-05 after    181 steps, step: 0.0001896123
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300919332204E-03  0.317776192844E-03  -172.952197084     0.892E-03
 secdiag> predicted and actual gradient components,=   -0.3093477625       -0.3093502070    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686544       0.8916996899E-03   0.2087714156E-05   0.3902054413E-05 after    182 steps, step: 0.0000798247
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300920127103E-03  0.317776987572E-03  -172.952197084     0.150E-02
 secdiag> predicted and actual gradient components,=   -0.3093485573       -0.3093510010    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686518       0.1503766379E-02   0.1589142866E-05   0.3676857056E-05 after    183 steps, step: 0.0002098809
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300908834390E-03  0.317765694575E-03  -172.952197084     0.919E-03
 secdiag> predicted and actual gradient components,=   -0.3093372645       -0.3093397069    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686490       0.9189038261E-03   0.1639075011E-05   0.3228217904E-05 after    184 steps, step: 0.0004159609
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300889867276E-03  0.317746727262E-03  -172.952197084     0.742E-03
 secdiag> predicted and actual gradient components,=   -0.3093182973       -0.3093207393    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686472       0.7418468018E-03   0.1062096630E-05   0.2701171658E-05 after    185 steps, step: 0.0002816430
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300852553693E-03  0.317709413565E-03  -172.952197084     0.156E-02
 secdiag> predicted and actual gradient components,=   -0.3092809836       -0.3092834253    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686458       0.1559392574E-02   0.8195103964E-06   0.1881607035E-05 after    186 steps, step: 0.0005058295
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300840717813E-03  0.317697577572E-03  -172.952197084     0.621E-03
 secdiag> predicted and actual gradient components,=   -0.3092691477       -0.3092715891    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686445       0.6208758490E-03   0.7906114149E-06   0.1610121818E-05 after    187 steps, step: 0.0001688329
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300834261537E-03  0.317691121154E-03  -172.952197084     0.625E-03
 secdiag> predicted and actual gradient components,=   -0.3092626913       -0.3092651326    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686437       0.6251132189E-03   0.4757353093E-06   0.1266346728E-05 after    188 steps, step: 0.0000855560
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300819304698E-03  0.317676164201E-03  -172.952197084     0.743E-03
 secdiag> predicted and actual gradient components,=   -0.3092477344       -0.3092501755    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686425       0.7433147028E-03   0.6938189343E-06   0.1169554247E-05 after    189 steps, step: 0.0001951802
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300790846893E-03  0.317647706481E-03  -172.952197084     0.229E-02
 secdiag> predicted and actual gradient components,=   -0.3092192767       -0.3092217173    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686425       0.2288718231E-02   0.3780862193E-07   0.7316275565E-06 after    190 steps, step: 0.0003889739
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300789784291E-03  0.317646643595E-03  -172.952197084     0.811E-03
 secdiag> predicted and actual gradient components,=   -0.3092182139       -0.3092206546    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686407       0.8109231006E-03   0.1011740905E-05   0.1049549528E-05 after    191 steps, step: 0.0000173724
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.857         16.857         16.857     -0.300783168598E-03  0.317640027959E-03  -172.952197084     0.468E-03
 secdiag> predicted and actual gradient components,=   -0.3092115983       -0.3092140389    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.85686400       0.4678168543E-03   0.4650114628E-06   0.1476752373E-05 after    192 steps, step: 0.0000946983
 xmylbfgs> Smallest eigenvalue converged in  192 steps. Eigenvalue=     16.8568640 RMS force=      0.0004678 % changes=    0.46501E-06    0.14768E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0006194313
 beig> Overlap with previous vector=      0.5146158
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.309214E+00    0.168569E+02 -0.300000E+00  0.100000E+00    0.192438E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -172.14849156763125393        0.6255741138     after      0 steps
 mylbfgs> Energy and RMS force=    -172.20077851452967366        0.5827120038     after      1 steps, step:  0.81482E-01
 mylbfgs> Energy and RMS force=    -172.26890244905351324        0.2929988374     after      2 steps, step:  0.52187E-01
 mylbfgs> Energy and RMS force=    -172.28980800000130102        0.2352126345     after      3 steps, step:  0.43460E-01
 mylbfgs> Energy and RMS force=    -172.30392341720357763        0.1100829820     after      4 steps, step:  0.16746E-01
 mylbfgs> Energy and RMS force=    -172.30697210137003594        0.6591839915E-01 after      5 steps, step:  0.78725E-02
 mylbfgs> Energy and RMS force=    -172.30892969813811533        0.4565674082E-01 after      6 steps, step:  0.79118E-02
 mylbfgs> Energy and RMS force=    -172.30982986591428130        0.3575580056E-01 after      7 steps, step:  0.79881E-02
 mylbfgs> Energy and RMS force=    -172.31011845664511384        0.2816498057E-01 after      8 steps, step:  0.35093E-02
 mylbfgs> Energy and RMS force=    -172.31035105443680777        0.1278615935E-01 after      9 steps, step:  0.21622E-02
 mylbfgs> Energy and RMS force=    -172.31041735859847108        0.7924264948E-02 after     10 steps, step:  0.11747E-02
 mylbfgs> Energy and RMS force=    -172.31044127527388810        0.5771080888E-02 after     11 steps, step:  0.95028E-03
 mylbfgs> Energy and RMS force=    -172.31045253177885002        0.4251942077E-02 after     12 steps, step:  0.58745E-03
 mylbfgs> Energy and RMS force=    -172.31045861629195315        0.2681578743E-02 after     13 steps, step:  0.36971E-03
 mylbfgs> Energy and RMS force=    -172.31046097145446083        0.1633029928E-02 after     14 steps, step:  0.24459E-03
 mylbfgs> Energy and RMS force=    -172.31046214853589049        0.1144538110E-02 after     15 steps, step:  0.15713E-03
 mylbfgs> Energy and RMS force=    -172.31046275738091822        0.9897192760E-03 after     16 steps, step:  0.17862E-03
 mylbfgs> Energy and RMS force=    -172.31046300810041316        0.6274420747E-03 after     17 steps, step:  0.94565E-04
 mylbfgs> Energy and RMS force=    -172.31046311707439145        0.3507565310E-03 after     18 steps, step:  0.32123E-04
 mylbfgs> Energy and RMS force=    -172.31046319957638957        0.2634477417E-03 after     19 steps, step:  0.46033E-04
 mylbfgs> Energy and RMS force=    -172.31046324259699531        0.2361893076E-03 after     20 steps, step:  0.39635E-04
 bfgsts> RMS grad=    0.2812514661     subspace grad=    0.2361893076E-03 unscaled EF step length=    0.1833734100E-01

 BFGSTS> Beginning of optimization cycle    8.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     9.5438         9.5438         9.5438     -0.299817245838E-02  0.300771628068E-02  -172.310463243      6.57    
 secdiag> predicted and actual gradient components,=    -3.002944370        -3.002943139    
 xmylbfgs> Eigenvalue and RMS=     9.543827426         6.573155053     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.5712         5.5712         5.5712     -0.298523181800E-02  0.299080303137E-02  -172.310463243      4.00    
 secdiag> predicted and actual gradient components,=    -2.988017425        -2.988020160    
 xmylbfgs> Eigenvalue, RMS, % change=    5.571224270        3.999519283        71.30574832     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4602         3.4602         3.4601     -0.296275235732E-02  0.296621252028E-02  -172.310463243      3.47    
 secdiag> predicted and actual gradient components,=    -2.964482439        -2.964486830    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.460177826        3.467359524        61.00976743        175.8189870     after      2 steps, step: 0.0745951857
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.24423        0.24426        0.24421     -0.283622827331E-02  0.283647250677E-02  -172.310463243      3.02    
 secdiag> predicted and actual gradient components,=    -2.836350390        -2.836358508    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.2442551487        3.023122462        1316.624314        2180.903514     after      3 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.84868E-01    0.84891E-01    0.84845E-01 -0.268964644204E-02  0.268973131006E-02  -172.310463243      5.03    
 secdiag> predicted and actual gradient components,=    -2.689688876        -2.689697359    
 xmylbfgs> Eigenvalue, RMS, % changes=   0.8489111509E-01    5.025397850        187.7275772        3976.018818     after      4 steps, step: 0.1740713858
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.1213        -1.1213        -1.1214     -0.273930933952E-02  0.273818800625E-02  -172.310463243     0.965    
 secdiag> predicted and actual gradient components,=    -2.738748673        -2.738757349    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.121311275       0.9654359336        107.5707002        121.7829923     after      5 steps, step: 0.0556476091
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.2202        -1.2202        -1.2202     -0.274831147593E-02  0.274709126842E-02  -172.310463243     0.685    
 secdiag> predicted and actual gradient components,=    -2.747701372        -2.747709982    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.220185906       0.6849323545        8.103243167        106.9572280     after      6 steps, step: 0.0144088689
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.3689        -1.3689        -1.3689     -0.274065850695E-02  0.273928959174E-02  -172.310463243     0.636    
 secdiag> predicted and actual gradient components,=    -2.739974049        -2.739982696    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.368893763       0.6359216897        10.86336000        18.08631869     after      7 steps, step: 0.0309567270
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.5204        -1.5204        -1.5204     -0.271688023165E-02  0.271535985291E-02  -172.310463243     0.779    
 secdiag> predicted and actual gradient components,=    -2.716120042        -2.716128860    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.520357004       0.7790636304        9.962347016        19.74346140     after      8 steps, step: 0.0460334651
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.4688        -1.4688        -1.4688     -0.266408902371E-02  0.266262024272E-02  -172.310463243      2.07    
 secdiag> predicted and actual gradient components,=    -2.663354633        -2.663363287    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.468759191        2.066991089        3.513020586        6.799305731     after      9 steps, step: 0.0962549607
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.6821        -1.6821        -1.6821     -0.266828638436E-02  0.266660426581E-02  -172.310463243     0.384    
 secdiag> predicted and actual gradient components,=    -2.667445325        -2.667454231    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.682096010       0.3841879953        12.68279678        9.615325456     after     10 steps, step: 0.0245314655
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.6999        -1.6999        -1.6999     -0.266868845208E-02  0.266698854034E-02  -172.310463243     0.249    
 secdiag> predicted and actual gradient components,=    -2.667838496        -2.667847434    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.699889129       0.2486775697        1.046722363        13.59676547     after     11 steps, step: 0.0067170195
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7159        -1.7159        -1.7159     -0.266214956252E-02  0.266043366909E-02  -172.310463243     0.300    
 secdiag> predicted and actual gradient components,=    -2.661291616        -2.661300562    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.715870656       0.2995801873       0.9313945987        1.968367846     after     12 steps, step: 0.0162359326
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7225        -1.7225        -1.7226     -0.265628556275E-02  0.265456301346E-02  -172.310463243     0.329    
 secdiag> predicted and actual gradient components,=    -2.655424288        -2.655433276    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.722526542       0.3289213840       0.3864025220        1.314198188     after     13 steps, step: 0.0134469915
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7274        -1.7274        -1.7274     -0.265634940249E-02  0.265462201020E-02  -172.310463243     0.132    
 secdiag> predicted and actual gradient components,=    -2.655485706        -2.655494661    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.727369565       0.1318243616       0.2803698294       0.6656889953     after     14 steps, step: 0.0024547315
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7294        -1.7294        -1.7295     -0.265541460925E-02  0.265368517287E-02  -172.310463243     0.881E-01
 secdiag> predicted and actual gradient components,=    -2.654549891        -2.654558827    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.729413753       0.8808240826E-01   0.1182012048       0.3982396336     after     15 steps, step: 0.0032866872
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7310        -1.7309        -1.7310     -0.265437528361E-02  0.265264432031E-02  -172.310463243     0.834E-01
 secdiag> predicted and actual gradient components,=    -2.653509802        -2.653518721    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.730940721       0.8335315885E-01   0.8821606532E-01   0.2063129976     after     16 steps, step: 0.0037203089
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7322        -1.7322        -1.7322     -0.265409898094E-02  0.265236679047E-02  -172.310463243     0.171    
 secdiag> predicted and actual gradient components,=    -2.653232886        -2.653241802    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.732167879       0.1710453405       0.7084522591E-01   0.1589987944     after     17 steps, step: 0.0063299161
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7335        -1.7335        -1.7335     -0.265423720498E-02  0.265250371845E-02  -172.310463243     0.470E-01
 secdiag> predicted and actual gradient components,=    -2.653370462        -2.653379358    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.733463957       0.4702581274E-01   0.7476811759E-01   0.1455603739     after     18 steps, step: 0.0023393967
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7337        -1.7337        -1.7337     -0.265476570686E-02  0.265303199583E-02  -172.310463243     0.293E-01
 secdiag> predicted and actual gradient components,=    -2.653898851        -2.653907755    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.733688514       0.2932498879E-01   0.1295254282E-01   0.8771097604E-01 after     19 steps, step: 0.0012841657
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7339        -1.7339        -1.7339     -0.265567127266E-02  0.265393736319E-02  -172.310463243     0.323E-01
 secdiag> predicted and actual gradient components,=    -2.654804318        -2.654813223    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.733886897       0.3227810364E-01   0.1144153162E-01   0.2439259247E-01 after     20 steps, step: 0.0016129336
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7340        -1.7340        -1.7340     -0.265647414196E-02  0.265474013582E-02  -172.310463243     0.321E-01
 secdiag> predicted and actual gradient components,=    -2.655607139        -2.655616051    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.733983566       0.3209906609E-01   0.5574928494E-02   0.1701582225E-01 after     21 steps, step: 0.0014502314
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7340        -1.7341     -0.265646168839E-02  0.265472762788E-02  -172.310463243     0.128E-01
 secdiag> predicted and actual gradient components,=    -2.655594658        -2.655603566    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734037925       0.1276791964E-01   0.3134851294E-02   0.8709605022E-02 after     22 steps, step: 0.0003861883
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7341        -1.7341     -0.265660206892E-02  0.265486798867E-02  -172.310463243     0.786E-02
 secdiag> predicted and actual gradient components,=    -2.655735029        -2.655743933    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734057628       0.7856218929E-02   0.1136209852E-02   0.4271025527E-02 after     23 steps, step: 0.0003167601
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7341        -1.7341     -0.265683756331E-02  0.265510347046E-02  -172.310463243     0.616E-02
 secdiag> predicted and actual gradient components,=    -2.655970517        -2.655979420    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734070281       0.6156175586E-02   0.7297118276E-03   0.1865913388E-02 after     24 steps, step: 0.0003056929
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7341        -1.7341     -0.265728864889E-02  0.265555456772E-02  -172.310463243     0.260E-01
 secdiag> predicted and actual gradient components,=    -2.656421608        -2.656430509    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734058520       0.2595555283E-01   0.6782628685E-03   0.5145390846E-04 after     25 steps, step: 0.0005702493
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7341        -1.7341     -0.265721862968E-02  0.265548452475E-02  -172.310463243     0.339E-02
 secdiag> predicted and actual gradient components,=    -2.656351577        -2.656360479    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734082380       0.3385368515E-02   0.1375959835E-02   0.6977062993E-03 after     26 steps, step: 0.0001867665
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7341        -1.7341     -0.265724387421E-02  0.265550976775E-02  -172.310463243     0.204E-02
 secdiag> predicted and actual gradient components,=    -2.656376821        -2.656385723    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734083930       0.2044423476E-02   0.8939926068E-04   0.1465357866E-02 after     27 steps, step: 0.0000738788
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7341        -1.7341     -0.265732054257E-02  0.265558643440E-02  -172.310463243     0.150E-02
 secdiag> predicted and actual gradient components,=    -2.656453488        -2.656462391    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734085572       0.1498290926E-02   0.9468451030E-04   0.1840836863E-03 after     28 steps, step: 0.0001602155
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7341        -1.7341     -0.265735593592E-02  0.265562182767E-02  -172.310463243     0.310E-02
 secdiag> predicted and actual gradient components,=    -2.656488882        -2.656497785    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734085762       0.3101292279E-02   0.1092088986E-04   0.1056053898E-03 after     29 steps, step: 0.0000988031
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7341        -1.7341     -0.265736183505E-02  0.265562772637E-02  -172.310463243     0.599E-03
 secdiag> predicted and actual gradient components,=    -2.656494781        -2.656503683    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734086125       0.5990298582E-03   0.2093426052E-04   0.3185514809E-04 after     30 steps, step: 0.0000245150
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -1.7341        -1.7341        -1.7341     -0.265735652127E-02  0.265562241256E-02  -172.310463243     0.432E-03
 secdiag> predicted and actual gradient components,=    -2.656489467        -2.656498369    
 xmylbfgs> Eigenvalue, RMS, % changes=   -1.734086152       0.4318973429E-03   0.1557056454E-05   0.2249131664E-04 after     31 steps, step: 0.0000108044
 xmylbfgs> Smallest eigenvalue converged in   31 steps. Eigenvalue=     -1.7340862 RMS force=      0.0004319 % changes=    0.15571E-05    0.22491E-04
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0006545343
 beig> Overlap with previous vector=      0.8846254
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.265650E+01   -0.173409E+01 -0.100000E+00  0.909091E-01    0.127390E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -172.06123978646436967        0.1433289750     after      0 steps
 mylbfgs> Energy and RMS force=    -172.08491476977081902        0.1794624421     after      1 steps, step:  0.67744E-01
 mylbfgs> Energy and RMS force=    -172.09294181586489003        0.1218277216     after      2 steps, step:  0.18147E-01
 mylbfgs> Energy and RMS force=    -172.09585470630130999        0.3913324028E-01 after      3 steps, step:  0.85075E-02
 mylbfgs> Energy and RMS force=    -172.09628679551065034        0.2185353540E-01 after      4 steps, step:  0.33000E-02
 mylbfgs> Energy and RMS force=    -172.09646303175799176        0.1333220860E-01 after      5 steps, step:  0.16235E-02
 mylbfgs> Energy and RMS force=    -172.09659971335108253        0.8509478776E-02 after      6 steps, step:  0.22041E-02
 mylbfgs> Energy and RMS force=    -172.09662974870050789        0.6920735067E-02 after      7 steps, step:  0.12811E-02
 mylbfgs> Energy and RMS force=    -172.09664249468494290        0.3527347617E-02 after      8 steps, step:  0.54262E-03
 mylbfgs> Energy and RMS force=    -172.09664647731375453        0.1876038495E-02 after      9 steps, step:  0.21629E-03
 mylbfgs> Energy and RMS force=    -172.09664857103760482        0.1119643760E-02 after     10 steps, step:  0.25417E-03
 mylbfgs> Energy and RMS force=    -172.09664919887876522        0.8229073075E-03 after     11 steps, step:  0.16065E-03
 mylbfgs> Energy and RMS force=    -172.09664939642465242        0.3552677410E-03 after     12 steps, step:  0.77660E-04
 mylbfgs> Energy and RMS force=    -172.09664943838816953        0.1842079908E-03 after     13 steps, step:  0.23043E-04
 mylbfgs> Energy and RMS force=    -172.09664945330573005        0.1023872310E-03 after     14 steps, step:  0.18572E-04
 mylbfgs> Energy and RMS force=    -172.09664945945954173        0.7778200888E-04 after     15 steps, step:  0.13371E-04
 mylbfgs> Energy and RMS force=    -172.09664946284692633        0.5543215781E-04 after     16 steps, step:  0.11911E-04
 mylbfgs> Energy and RMS force=    -172.09664946536796037        0.5682924208E-04 after     17 steps, step:  0.10759E-04
 mylbfgs> Energy and RMS force=    -172.09664946916760186        0.6846040645E-04 after     18 steps, step:  0.20071E-04
 mylbfgs> Energy and RMS force=    -172.09664947459899054        0.9636527607E-04 after     19 steps, step:  0.32187E-04
 mylbfgs> Energy and RMS force=    -172.09664948501523440        0.1367535308E-03 after     20 steps, step:  0.63342E-04
 bfgsts> RMS grad=    0.2064360597     subspace grad=    0.1367535308E-03 unscaled EF step length=    0.7255304694    

 BFGSTS> Beginning of optimization cycle    9.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.1627        -6.1626        -6.1627     -0.220721079870E-02  0.220104812342E-02  -172.096649485      1.40    
 secdiag> predicted and actual gradient components,=    -2.204129461        -2.204133502    
 xmylbfgs> Eigenvalue and RMS=    -6.162649506         1.398385684     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.4483        -3.4483        -3.4483     -0.219491986152E-02  0.219147158097E-02  -172.096649485      8.00    
 secdiag> predicted and actual gradient components,=    -2.193195721        -2.193203397    
 xmylbfgs> Eigenvalue, RMS, % change=   -3.448257695        8.002892385        78.71777725     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.3415        -6.3414        -6.3415     -0.220669280404E-02  0.220035134649E-02  -172.096649485     0.411    
 secdiag> predicted and actual gradient components,=    -2.203522075        -2.203526894    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.341432303       0.4109744302        45.62336189        2.819281021     after      2 steps, step: 0.0778285192
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.3558        -6.3557        -6.3558     -0.220656836672E-02  0.220021259759E-02  -172.096649485     0.324    
 secdiag> predicted and actual gradient components,=    -2.203390482        -2.203395345    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.355743858       0.3242468750       0.2251751260        45.74580455     after      3 steps, step: 0.0039056508
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.3907        -6.3907        -6.3907     -0.220544919657E-02  0.219905852055E-02  -172.096649485     0.190    
 secdiag> predicted and actual gradient components,=    -2.202253859        -2.202258906    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.390650768       0.1896651190       0.5462184064       0.7701635845     after      4 steps, step: 0.0206337169
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.3910        -6.3910        -6.3910     -0.220483459049E-02  0.219844360666E-02  -172.096649485     0.381    
 secdiag> predicted and actual gradient components,=    -2.201639099        -2.201644234    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.390958665       0.3812850639       0.4817689802E-02   0.5510097811     after      5 steps, step: 0.0102572664
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.3980        -6.3980        -6.3981     -0.220500701116E-02  0.219860897610E-02  -172.096649485     0.107    
 secdiag> predicted and actual gradient components,=    -2.201807994        -2.201813094    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.398009796       0.1066722842       0.1102081959       0.1150205763     after      6 steps, step: 0.0033476187
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.3994        -6.3994        -6.3994     -0.220496084185E-02  0.219856142246E-02  -172.096649485     0.639E-01
 secdiag> predicted and actual gradient components,=    -2.201761132        -2.201766224    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.399394050       0.6390638283E-01   0.2163101222E-01   0.1318153690     after      7 steps, step: 0.0018616245
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4008        -6.4008        -6.4008     -0.220480949162E-02  0.219840868601E-02  -172.096649485     0.636E-01
 secdiag> predicted and actual gradient components,=    -2.201609089        -2.201614166    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.400780318       0.6359875797E-01   0.2165779850E-01   0.4328412592E-01 after      8 steps, step: 0.0038146535
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4013        -6.4012        -6.4013     -0.220464846635E-02  0.219824720693E-02  -172.096649485     0.130    
 secdiag> predicted and actual gradient components,=    -2.201447837        -2.201452916    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.401234086       0.1295282159       0.7088764296E-02   0.2874502753E-01 after      9 steps, step: 0.0037661538
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4020        -6.4019        -6.4020     -0.220459646891E-02  0.219819451769E-02  -172.096649485     0.391E-01
 secdiag> predicted and actual gradient components,=    -2.201395493        -2.201400565    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.401925863       0.3906617259E-01   0.1080576132E-01   0.1789375962E-01 after     10 steps, step: 0.0013450260
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4021        -6.4021        -6.4022     -0.220458286148E-02  0.219818073424E-02  -172.096649485     0.246E-01
 secdiag> predicted and actual gradient components,=    -2.201381798        -2.201386870    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402101934       0.2458660703E-01   0.2750206864E-02   0.1355567100E-01 after     11 steps, step: 0.0007744753
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4022        -6.4022        -6.4023     -0.220456013142E-02  0.219815788293E-02  -172.096649485     0.222E-01
 secdiag> predicted and actual gradient components,=    -2.201359007        -2.201364083    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402223181       0.2217492105E-01   0.1893826917E-02   0.4643981697E-02 after     12 steps, step: 0.0009409677
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4023        -6.4023        -6.4024     -0.220454573338E-02  0.219814338720E-02  -172.096649485     0.300E-01
 secdiag> predicted and actual gradient components,=    -2.201344560        -2.201349630    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402320852       0.3004886229E-01   0.1525551688E-02   0.3419349713E-02 after     13 steps, step: 0.0012984338
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4024     -0.220452627522E-02  0.219812389327E-02  -172.096649485     0.245E-01
 secdiag> predicted and actual gradient components,=    -2.201325084        -2.201330157    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402356640       0.2451781951E-01   0.5589752889E-03   0.2084518449E-02 after     14 steps, step: 0.0008847171
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4024     -0.220453349880E-02  0.219813108802E-02  -172.096649485     0.925E-02
 secdiag> predicted and actual gradient components,=    -2.201332293        -2.201337366    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402385323       0.9247186348E-02   0.4480125541E-03   0.1006985339E-02 after     15 steps, step: 0.0003190165
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4024     -0.220453332224E-02  0.219813090033E-02  -172.096649485     0.678E-02
 secdiag> predicted and actual gradient components,=    -2.201332111        -2.201337183    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402396641       0.6782176726E-02   0.1767781389E-03   0.6247899010E-03 after     16 steps, step: 0.0001707232
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4025     -0.220452707796E-02  0.219812464184E-02  -172.096649485     0.566E-02
 secdiag> predicted and actual gradient components,=    -2.201325860        -2.201330932    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402410714       0.5662468672E-02   0.2198010492E-03   0.3965787995E-03 after     17 steps, step: 0.0003929662
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4025     -0.220451946441E-02  0.219811702570E-02  -172.096649485     0.124E-01
 secdiag> predicted and actual gradient components,=    -2.201318245        -2.201323317    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402413389       0.1239217863E-01   0.4178925143E-04   0.2615902087E-03 after     18 steps, step: 0.0004088798
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4025     -0.220451686667E-02  0.219811442162E-02  -172.096649485     0.282E-02
 secdiag> predicted and actual gradient components,=    -2.201315644        -2.201320717    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402419681       0.2818823322E-02   0.9826580967E-04   0.1400550200E-03 after     19 steps, step: 0.0001138464
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4025     -0.220451637770E-02  0.219811393166E-02  -172.096649485     0.197E-02
 secdiag> predicted and actual gradient components,=    -2.201315155        -2.201320228    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402420636       0.1967509119E-02   0.1492837738E-04   0.1131941724E-03 after     20 steps, step: 0.0000502200
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4025     -0.220451462462E-02  0.219811217758E-02  -172.096649485     0.173E-02
 secdiag> predicted and actual gradient components,=    -2.201313401        -2.201318474    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402421650       0.1729310532E-02   0.1582793859E-04   0.3075631361E-04 after     21 steps, step: 0.0001069320
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4025     -0.220451334073E-02  0.219811089437E-02  -172.096649485     0.544E-02
 secdiag> predicted and actual gradient components,=    -2.201312118        -2.201317190    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402421022       0.5437982719E-02   0.9805491670E-05   0.6022448476E-05 after     22 steps, step: 0.0001134798
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4025     -0.220451366539E-02  0.219811121787E-02  -172.096649485     0.715E-03
 secdiag> predicted and actual gradient components,=    -2.201312442        -2.201317514    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402422130       0.7148689643E-03   0.1730923670E-04   0.7503746723E-05 after     23 steps, step: 0.0000484109
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4024        -6.4024        -6.4025     -0.220451358925E-02  0.219811114164E-02  -172.096649485     0.472E-03
 secdiag> predicted and actual gradient components,=    -2.201312365        -2.201317438    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.402422178       0.4722081993E-03   0.7451434743E-06   0.1805438004E-04 after     24 steps, step: 0.0000094077
 xmylbfgs> Smallest eigenvalue converged in   24 steps. Eigenvalue=     -6.4024222 RMS force=      0.0004722 % changes=    0.74514E-06    0.18054E-04
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0006960488
 beig> Overlap with previous vector=      0.9987192
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.220132E+01   -0.640242E+01 -0.909091E-01  0.100000E+00    0.145374E+00
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -171.92587744965410934        0.3667817965E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -171.92639341650948381        0.1561654707E-01 after      1 steps, step:  0.55590E-02
 mylbfgs> Energy and RMS force=    -171.92645077263262010        0.6100425809E-02 after      2 steps, step:  0.12636E-02
 mylbfgs> Energy and RMS force=    -171.92646237221495653        0.3171346842E-02 after      3 steps, step:  0.53027E-03
 mylbfgs> Energy and RMS force=    -171.92646810147076053        0.1489105413E-02 after      4 steps, step:  0.41091E-03
 mylbfgs> Energy and RMS force=    -171.92646959211029412        0.1123880336E-02 after      5 steps, step:  0.23639E-03
 mylbfgs> Energy and RMS force=    -171.92647005537548921        0.7518200811E-03 after      6 steps, step:  0.13588E-03
 mylbfgs> Energy and RMS force=    -171.92647027072453625        0.4677984240E-03 after      7 steps, step:  0.57696E-04
 mylbfgs> Energy and RMS force=    -171.92647044503044640        0.2647849862E-03 after      8 steps, step:  0.91218E-04
 mylbfgs> Energy and RMS force=    -171.92647048148853628        0.1902072374E-03 after      9 steps, step:  0.41371E-04
 mylbfgs> Energy and RMS force=    -171.92647049660396874        0.1075981713E-03 after     10 steps, step:  0.48474E-04
 mylbfgs> Energy and RMS force=    -171.92647050209419035        0.7709187012E-04 after     11 steps, step:  0.25614E-04
 mylbfgs> Energy and RMS force=    -171.92647050713054568        0.7574512889E-04 after     12 steps, step:  0.45607E-04
 mylbfgs> Energy and RMS force=    -171.92647051113695511        0.7981334268E-04 after     13 steps, step:  0.62747E-04
 mylbfgs> Energy and RMS force=    -171.92647051578285300        0.9493466218E-04 after     14 steps, step:  0.11340E-03
 mylbfgs> Energy and RMS force=    -171.92647052179819411        0.9562323631E-04 after     15 steps, step:  0.12080E-03
 mylbfgs> Energy and RMS force=    -171.92647053995034412        0.1652780070E-03 after     16 steps, step:  0.38522E-03
 mylbfgs> Energy and RMS force=    -171.92647059152059796        0.3665241719E-03 after     17 steps, step:  0.11163E-02
 mylbfgs> Energy and RMS force=    -171.92647085528207640        0.1157079396E-02 after     18 steps, step:  0.52215E-02
 mylbfgs> Energy and RMS force=    -171.92645959744481843        0.1735082330E-01 after     19 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.92647184234772340        0.2954688737E-02 after     20 steps, step:  0.87342E-01
 bfgsts> RMS grad=    0.1424277363     subspace grad=    0.2954688737E-02 unscaled EF step length=    0.3106461804    

 BFGSTS> Beginning of optimization cycle   10.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.9330        -7.9329        -7.9330     -0.152435176258E-02  0.151641880242E-02  -171.926471842      1.32    
 secdiag> predicted and actual gradient components,=    -1.520385283        -1.520384942    
 xmylbfgs> Eigenvalue and RMS=    -7.932924190         1.316490844     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.6800        -5.6800        -5.6800     -0.151579154320E-02  0.151011153895E-02  -171.926471842      6.79    
 secdiag> predicted and actual gradient components,=    -1.512951541        -1.512955240    
 xmylbfgs> Eigenvalue, RMS, % change=   -5.679970750        6.786834835        39.66487751     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1065        -8.1065        -8.1066     -0.152401979699E-02  0.151591327324E-02  -171.926471842     0.393    
 secdiag> predicted and actual gradient components,=    -1.519966535        -1.519967139    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.106487975       0.3925397045        29.93302689        2.141047827     after      2 steps, step: 0.0763100771
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1198        -8.1198        -8.1199     -0.152395736839E-02  0.151583751941E-02  -171.926471842     0.275    
 secdiag> predicted and actual gradient components,=    -1.519897444        -1.519898072    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.119813255       0.2753127289       0.1641082106        30.04801254     after      3 steps, step: 0.0039797144
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1407        -8.1407        -8.1407     -0.152346156301E-02  0.151532086684E-02  -171.926471842     0.140    
 secdiag> predicted and actual gradient components,=    -1.519391215        -1.519392033    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.140660446       0.1400314871       0.2560872221       0.4197751726     after      4 steps, step: 0.0132329495
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1445        -8.1445        -8.1446     -0.152325034014E-02  0.151510581276E-02  -171.926471842     0.125    
 secdiag> predicted and actual gradient components,=    -1.519178076        -1.519178925    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.144491757       0.1251559056       0.4704174143E-01   0.3030084956     after      5 steps, step: 0.0071245632
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1459        -8.1458        -8.1459     -0.152316170733E-02  0.151501583096E-02  -171.926471842     0.551E-01
 secdiag> predicted and actual gradient components,=    -1.519088769        -1.519089653    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.145840675       0.5514790017E-01   0.1655958926E-01   0.6359354077E-01 after      6 steps, step: 0.0030518462
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1462        -8.1461        -8.1462     -0.152319228621E-02  0.151504613046E-02  -171.926471842     0.316E-01
 secdiag> predicted and actual gradient components,=    -1.519119208        -1.519120085    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146120206       0.3161205065E-01   0.3431462666E-02   0.1999048369E-01 after      7 steps, step: 0.0008032474
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1464        -8.1464        -8.1464     -0.152321076641E-02  0.151506436850E-02  -171.926471842     0.255E-01
 secdiag> predicted and actual gradient components,=    -1.519137567        -1.519138435    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146362271       0.2548286493E-01   0.2971458178E-02   0.6402818880E-02 after      8 steps, step: 0.0012472514
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1465        -8.1465        -8.1465     -0.152319601685E-02  0.151504950696E-02  -171.926471842     0.434E-01
 secdiag> predicted and actual gradient components,=    -1.519122762        -1.519123626    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146474335       0.4340896710E-01   0.1375606303E-02   0.4347023606E-02 after      9 steps, step: 0.0015591313
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1466        -8.1466        -8.1466     -0.152318098040E-02  0.151503436658E-02  -171.926471842     0.166E-01
 secdiag> predicted and actual gradient components,=    -1.519107673        -1.519108542    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146578284       0.1661176848E-01   0.1275987216E-02   0.2651575967E-02 after     10 steps, step: 0.0006179643
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1466        -8.1466        -8.1467     -0.152316591095E-02  0.151501926180E-02  -171.926471842     0.970E-02
 secdiag> predicted and actual gradient components,=    -1.519092586        -1.519093460    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146613611       0.9703406541E-02   0.4336385852E-03   0.1709620268E-02 after     11 steps, step: 0.0004768785
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152315989797E-02  0.151501323367E-02  -171.926471842     0.674E-02
 secdiag> predicted and actual gradient components,=    -1.519086566        -1.519087442    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146628736       0.6740842019E-02   0.1856599554E-03   0.6192977356E-03 after     12 steps, step: 0.0003021764
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152316507481E-02  0.151501841142E-02  -171.926471842     0.185E-01
 secdiag> predicted and actual gradient components,=    -1.519091743        -1.519092615    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146627749       0.1850718789E-01   0.1212145072E-04   0.1735385272E-03 after     13 steps, step: 0.0003998879
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152316407005E-02  0.151501739441E-02  -171.926471842     0.398E-02
 secdiag> predicted and actual gradient components,=    -1.519090732        -1.519091607    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146640056       0.3979214822E-02   0.1510777780E-03   0.1389563456E-03 after     14 steps, step: 0.0001181281
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152316640180E-02  0.151501972459E-02  -171.926471842     0.280E-02
 secdiag> predicted and actual gradient components,=    -1.519093063        -1.519093937    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146641643       0.2803731636E-02   0.1948049524E-04   0.1705582438E-03 after     15 steps, step: 0.0000604395
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152317168585E-02  0.151502500640E-02  -171.926471842     0.196E-02
 secdiag> predicted and actual gradient components,=    -1.519098346        -1.519099219    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146643870       0.1964346612E-02   0.2733221094E-04   0.4681270085E-04 after     16 steps, step: 0.0001536383
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152317259938E-02  0.151502591925E-02  -171.926471842     0.176E-02
 secdiag> predicted and actual gradient components,=    -1.519099259        -1.519100132    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146644551       0.1758486340E-02   0.8353714579E-05   0.3568592324E-04 after     17 steps, step: 0.0000944312
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152317275672E-02  0.151502607650E-02  -171.926471842     0.198E-02
 secdiag> predicted and actual gradient components,=    -1.519099417        -1.519100289    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146644632       0.1983641254E-02   0.9986209104E-06   0.9352335406E-05 after     18 steps, step: 0.0000432189
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152317225729E-02  0.151502557699E-02  -171.926471842     0.751E-03
 secdiag> predicted and actual gradient components,=    -1.519098917        -1.519099790    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146644790       0.7510518817E-03   0.1945877516E-05   0.2944498407E-05 after     19 steps, step: 0.0000192898
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152317179140E-02  0.151502511093E-02  -171.926471842     0.520E-03
 secdiag> predicted and actual gradient components,=    -1.519098451        -1.519099324    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146644863       0.5197705961E-03   0.8870924265E-06   0.2832969925E-05 after     20 steps, step: 0.0000130105
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152317077658E-02  0.151502409599E-02  -171.926471842     0.607E-03
 secdiag> predicted and actual gradient components,=    -1.519097436        -1.519098309    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146644977       0.6067485543E-03   0.1407533792E-05   0.2294626206E-05 after     21 steps, step: 0.0000384904
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1467        -8.1466        -8.1467     -0.152317025186E-02  0.151502357127E-02  -171.926471842     0.474E-03
 secdiag> predicted and actual gradient components,=    -1.519096912        -1.519097785    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.146645034       0.4740685420E-03   0.6928266880E-06   0.2100360470E-05 after     22 steps, step: 0.0000303848
 xmylbfgs> Smallest eigenvalue converged in   22 steps. Eigenvalue=     -8.1466450 RMS force=      0.0004741 % changes=    0.69283E-06    0.21004E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0032985047
 beig> Overlap with previous vector=      0.9991435
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.151910E+01   -0.814665E+01 -0.100000E+00  0.110000E+00    0.677498E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -171.81419156807419313        0.4343260615E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -171.81449879330008912        0.3467342787E-01 after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.81473407224348193        0.1684382272E-01 after      2 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.81481388531807397        0.4188524817E-02 after      3 steps, step:  0.60392E-02
 mylbfgs> Energy and RMS force=    -171.81481939050277674        0.2387784714E-02 after      4 steps, step:  0.63508E-02
 mylbfgs> Energy and RMS force=    -171.81482327922617515        0.1720320854E-02 after      5 steps, step:  0.12752E-01
 mylbfgs> Energy and RMS force=    -171.81482535677972123        0.2727544898E-02 after      6 steps, step:  0.12695E-01
 mylbfgs> Energy and RMS force=    -171.81482781895954304        0.4624097369E-02 after      7 steps, step:  0.18969E-01
 mylbfgs> Energy and RMS force=    -171.81483180400090305        0.7887696148E-02 after      8 steps, step:  0.32587E-01
 mylbfgs> Energy and RMS force=    -171.81483245036250196        0.1629421698E-01 after      9 steps, step:  0.77194E-01
 mylbfgs> Energy and RMS force=    -171.81484730422991447        0.1264104981E-01 after     10 steps, step:  0.27360E-01
 mylbfgs> Energy and RMS force=    -171.81487384498092297        0.1529417039E-01 after     11 steps, step:  0.34147E-01
Search direction has positive projection onto gradient     0.4651143863E-02 reversing step
 mylbfgs> Energy and RMS force=    -171.81493607293313630        0.2505961919E-01 after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.81496174277046407        0.3647259307E-01 after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.81531117353202376        0.2912870032E-01 after     14 steps, step:  0.11806E-01
 mylbfgs> Energy and RMS force=    -171.81583087285218880        0.3186045295E-01 after     15 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.81639616506043922        0.3625329302E-01 after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.81723877692502356        0.3819584148E-01 after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.81820295169180213        0.3933933417E-01 after     18 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.81930589883555172        0.4533586137E-01 after     19 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.81980071679112143        0.5962353232E-01 after     20 steps, step:  0.10000    
 bfgsts> RMS grad=    0.9654257567E-01 subspace grad=    0.5962353232E-01 unscaled EF step length=    0.1804006049    

 BFGSTS> Beginning of optimization cycle   11.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.4479        -3.4478        -3.4479     -0.812590738605E-03  0.809142884663E-03  -171.819800717      6.80    
 secdiag> predicted and actual gradient components,=   -0.8108668116       -0.8108592051    
 xmylbfgs> Eigenvalue and RMS=    -3.447799420         6.800182478     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -5.7743        -5.7743        -5.7744     -0.807888548309E-03  0.802114199104E-03  -171.819800717      4.67    
 secdiag> predicted and actual gradient components,=   -0.8050013737       -0.8049954599    
 xmylbfgs> Eigenvalue, RMS, % change=   -5.774291937        4.669133646        40.29052467     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.6512        -6.6511        -6.6512     -0.810401755700E-03  0.803750582804E-03  -171.819800717      1.18    
 secdiag> predicted and actual gradient components,=   -0.8070761693       -0.8070696824    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.651115588        1.182995387        13.18310649        48.16208839     after      2 steps, step: 0.0306039444
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.7686        -6.7686        -6.7687     -0.809317016035E-03  0.802548401055E-03  -171.819800717     0.817    
 secdiag> predicted and actual gradient components,=   -0.8059327085       -0.8059262383    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.768557714       0.8173186237        1.735113020        14.68947771     after      3 steps, step: 0.0128349652
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.8739        -6.8738        -6.8739     -0.806507326104E-03  0.799633451777E-03  -171.819800717     0.483    
 secdiag> predicted and actual gradient components,=   -0.8030703889       -0.8030641410    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.873816899       0.4832319161        1.531306212        3.239849339     after      4 steps, step: 0.0209779358
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9104        -6.9104        -6.9105     -0.804808362602E-03  0.797897916044E-03  -171.819800717     0.287    
 secdiag> predicted and actual gradient components,=   -0.8013531393       -0.8013472137    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.910389031       0.2872401691       0.5292340502        2.052436069     after      5 steps, step: 0.0153505881
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9168        -6.9167        -6.9168     -0.803129088609E-03  0.796212322712E-03  -171.819800717     0.351    
 secdiag> predicted and actual gradient components,=   -0.7996707057       -0.7996648581    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.916708524       0.3514165837       0.9136561945E-01   0.6201161317     after      6 steps, step: 0.0127785786
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9234        -6.9234        -6.9235     -0.803722386252E-03  0.796798945771E-03  -171.819800717     0.102    
 secdiag> predicted and actual gradient components,=   -0.8002606660       -0.8002548486    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.923383108       0.1015980288       0.9640639198E-01   0.1876839291     after      7 steps, step: 0.0034759074
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9243        -6.9242        -6.9243     -0.803799832909E-03  0.796875558734E-03  -171.819800717     0.559E-01
 secdiag> predicted and actual gradient components,=   -0.8003376958       -0.8003318821    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.924216798       0.5590799912E-01   0.1204019662E-01   0.1084349811     after      8 steps, step: 0.0012815857
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9249        -6.9248        -6.9249     -0.803824210067E-03  0.796899359443E-03  -171.819800717     0.423E-01
 secdiag> predicted and actual gradient components,=   -0.8003617848       -0.8003559785    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.924793348       0.4231917060E-01   0.8325879288E-02   0.2036507346E-01 after      9 steps, step: 0.0016533190
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9252        -6.9252        -6.9253     -0.803922373109E-03  0.796997145812E-03  -171.819800717     0.448E-01
 secdiag> predicted and actual gradient components,=   -0.8004597595       -0.8004539590    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925170102       0.4479621124E-01   0.5440366797E-02   0.1376579313E-01 after     10 steps, step: 0.0023607697
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9253        -6.9253        -6.9254     -0.803931890260E-03  0.797006558912E-03  -171.819800717     0.398E-01
 secdiag> predicted and actual gradient components,=   -0.8004692246       -0.8004634396    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925274033       0.3983553721E-01   0.1500743804E-02   0.6941028955E-02 after     11 steps, step: 0.0012268177
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9254        -6.9254        -6.9255     -0.803963664424E-03  0.797038247953E-03  -171.819800717     0.168E-01
 secdiag> predicted and actual gradient components,=   -0.8005009562       -0.8004951648    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925359254       0.1684931146E-01   0.1230563500E-02   0.2731288837E-02 after     12 steps, step: 0.0004116826
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9254        -6.9255     -0.804015430475E-03  0.797089967620E-03  -171.819800717     0.100E-01
 secdiag> predicted and actual gradient components,=   -0.8005526990       -0.8005469064    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925405619       0.1003049626E-01   0.6694954031E-03   0.1900050665E-02 after     13 steps, step: 0.0003885280
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9254        -6.9256     -0.804110227222E-03  0.797184725997E-03  -171.819800717     0.107E-01
 secdiag> predicted and actual gradient components,=   -0.8006474766       -0.8006416854    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925443983       0.1065023715E-01   0.5539541912E-03   0.1223445886E-02 after     14 steps, step: 0.0007426749
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9254        -6.9255     -0.804140207435E-03  0.797214721558E-03  -171.819800717     0.301E-01
 secdiag> predicted and actual gradient components,=   -0.8006774645       -0.8006716789    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925428767       0.3006490162E-01   0.2197058365E-03   0.3342495717E-03 after     15 steps, step: 0.0007301850
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804142080881E-03  0.797216562830E-03  -171.819800717     0.609E-02
 secdiag> predicted and actual gradient components,=   -0.8006793219       -0.8006735343    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925460806       0.6089411910E-02   0.4626160247E-03   0.2429112045E-03 after     16 steps, step: 0.0002765803
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804143191033E-03  0.797217669856E-03  -171.819800717     0.425E-02
 secdiag> predicted and actual gradient components,=   -0.8006804304       -0.8006746433    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925463985       0.4246367733E-02   0.4590790998E-04   0.5085237223E-03 after     17 steps, step: 0.0000667731
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804148893650E-03  0.797223366391E-03  -171.819800717     0.399E-02
 secdiag> predicted and actual gradient components,=   -0.8006861300       -0.8006803443    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925470163       0.3987104260E-02   0.8920671187E-04   0.1351145809E-03 after     18 steps, step: 0.0002521682
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804148937078E-03  0.797223406153E-03  -171.819800717     0.353E-02
 secdiag> predicted and actual gradient components,=   -0.8006861716       -0.8006803863    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925473726       0.3529144235E-02   0.5145231115E-04   0.1406589771E-03 after     19 steps, step: 0.0002111094
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804142965364E-03  0.797217438986E-03  -171.819800717     0.125E-01
 secdiag> predicted and actual gradient components,=   -0.8006802022       -0.8006744168    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925469193       0.1249004212E-01   0.6545962597E-04   0.1400728114E-04 after     20 steps, step: 0.0003184901
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804142076390E-03  0.797216543560E-03  -171.819800717     0.110E-02
 secdiag> predicted and actual gradient components,=   -0.8006793100       -0.8006735250    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925475504       0.1102516812E-02   0.9113354306E-04   0.2567397675E-04 after     21 steps, step: 0.0001573822
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804141003101E-03  0.797215470271E-03  -171.819800717     0.902E-03
 secdiag> predicted and actual gradient components,=   -0.8006782367       -0.8006724517    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925475623       0.9019866617E-03   0.1713325069E-05   0.9284686657E-04 after     22 steps, step: 0.0000156548
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804133132448E-03  0.797207599419E-03  -171.819800717     0.113E-02
 secdiag> predicted and actual gradient components,=   -0.8006703659       -0.8006645811    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925475901       0.1128865658E-02   0.4021365477E-05   0.5734690477E-05 after     23 steps, step: 0.0000672644
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804134882799E-03  0.797209349770E-03  -171.819800717     0.192E-02
 secdiag> predicted and actual gradient components,=   -0.8006721163       -0.8006663310    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925475892       0.1923681608E-02   0.1355489002E-06   0.3885816582E-05 after     24 steps, step: 0.0000446572
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804134275597E-03  0.797208742398E-03  -171.819800717     0.550E-03
 secdiag> predicted and actual gradient components,=   -0.8006715090       -0.8006657239    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925476033       0.5496580453E-03   0.2035636560E-05   0.1900087663E-05 after     25 steps, step: 0.0000183340
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.9255        -6.9255        -6.9256     -0.804134284635E-03  0.797208751379E-03  -171.819800717     0.387E-03
 secdiag> predicted and actual gradient components,=   -0.8006715180       -0.8006657328    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.925476064       0.3867663553E-03   0.4434977260E-06   0.2479134277E-05 after     26 steps, step: 0.0000082261
 xmylbfgs> Smallest eigenvalue converged in   26 steps. Eigenvalue=     -6.9254761 RMS force=      0.0003868 % changes=    0.44350E-06    0.24791E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007597724
 beig> Overlap with previous vector=      0.9929315
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.800666E+00   -0.692548E+01 -0.110000E+00  0.100000E+00    0.514861E+00
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -171.76110229859233414        0.8747523787E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -171.76310581515036802        0.5921215692E-01 after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.76446693426248657        0.2792542353E-01 after      2 steps, step:  0.27841E-01
 mylbfgs> Energy and RMS force=    -171.76486379752932976        0.1770138341E-01 after      3 steps, step:  0.58980E-01
 mylbfgs> Energy and RMS force=    -171.76502075178473206        0.1072777482E-01 after      4 steps, step:  0.40787E-01
 mylbfgs> Energy and RMS force=    -171.76508814836711281        0.7859828554E-02 after      5 steps, step:  0.29843E-01
 mylbfgs> Energy and RMS force=    -171.76512513321117126        0.8520426239E-02 after      6 steps, step:  0.27158E-01
 mylbfgs> Energy and RMS force=    -171.76518587982511121        0.1221005859E-01 after      7 steps, step:  0.55191E-01
 mylbfgs> Energy and RMS force=    -171.76529270479770162        0.1964429163E-01 after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.76536953114666062        0.2907025516E-01 after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.76565536649872001        0.2805623115E-01 after     10 steps, step:  0.51406E-01
 mylbfgs> Energy and RMS force=    -171.76604439157438264        0.3215224489E-01 after     11 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.76676783059824061        0.2749087892E-01 after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.76714287174186779        0.3452814918E-01 after     13 steps, step:  0.10000    
 energy increase:    -171.767142871742     to     -171.766142718523     decreasing step to  0.93086501E-03
 mylbfgs> Energy and RMS force=    -171.76724509872235558        0.3077151530E-01 after     14 steps, step:  0.93087E-03
 mylbfgs> Energy and RMS force=    -171.76743848039342311        0.2869779175E-01 after     15 steps, step:  0.30469E-01
 mylbfgs> Energy and RMS force=    -171.76756140768955561        0.2698116460E-01 after     16 steps, step:  0.11943E-01
 mylbfgs> Energy and RMS force=    -171.76784382244156291        0.2831452349E-01 after     17 steps, step:  0.50292E-01
 mylbfgs> Energy and RMS force=    -171.76832710142031146        0.3645583092E-01 after     18 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.76902801834464185        0.3884453401E-01 after     19 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.76979868869909751        0.4329416202E-01 after     20 steps, step:  0.10000    
 bfgsts> RMS grad=    0.5633099505E-01 subspace grad=    0.4329416202E-01 unscaled EF step length=    0.1141063587    

 BFGSTS> Beginning of optimization cycle   12.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.0320         4.0321         4.0319     -0.382915691972E-03  0.386947656438E-03  -171.769798689      7.42    
 secdiag> predicted and actual gradient components,=   -0.3849316742       -0.3849134851    
 xmylbfgs> Eigenvalue and RMS=     4.032061832         7.424291059     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.50182        0.50193        0.50172     -0.391209644079E-03  0.391711464999E-03  -171.769798689      3.88    
 secdiag> predicted and actual gradient components,=   -0.3914605545       -0.3914408525    
 xmylbfgs> Eigenvalue, RMS, % change=   0.5019257790        3.881860184        703.3183392     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.26424       -0.26414       -0.26435     -0.388684732570E-03  0.388420488662E-03  -171.769798689      1.18    
 secdiag> predicted and actual gradient components,=   -0.3885526106       -0.3885334270    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.2641390538        1.182875870        290.0233122        1626.492116     after      2 steps, step: 0.0348234264
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.39707       -0.39697       -0.39718     -0.387877485224E-03  0.387480412911E-03  -171.769798689     0.835    
 secdiag> predicted and actual gradient components,=   -0.3876789491       -0.3876601011    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.3969686525       0.8350375483        33.46097931        226.4396511     after      3 steps, step: 0.0149515811
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.53382       -0.53372       -0.53392     -0.386269506606E-03  0.385735688923E-03  -171.769798689     0.586    
 secdiag> predicted and actual gradient components,=   -0.3860025978       -0.3859842735    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.5337168030       0.5858376807        25.62185596        50.50951135     after      4 steps, step: 0.0266231460
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.61622       -0.61612       -0.61632     -0.384508896701E-03  0.383892677178E-03  -171.769798689     0.597    
 secdiag> predicted and actual gradient components,=   -0.3842007869       -0.3841829255    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.6161218081       0.5973770760        13.37479115        35.56977739     after      5 steps, step: 0.0261870672
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.70057       -0.70048       -0.70066     -0.380664716801E-03  0.379964146759E-03  -171.769798689     0.560    
 secdiag> predicted and actual gradient components,=   -0.3803144318       -0.3802975499    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7004765622       0.5602786568        12.04248060        23.80661512     after      6 steps, step: 0.0433254977
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.75144       -0.75135       -0.75154     -0.378316530629E-03  0.377565086097E-03  -171.769798689     0.572    
 secdiag> predicted and actual gradient components,=   -0.3779408084       -0.3779244571    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7513534970       0.5717843919        6.771371266        17.99841079     after      7 steps, step: 0.0284179386
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.78527       -0.78518       -0.78536     -0.377089439610E-03  0.376304171652E-03  -171.769798689     0.301    
 secdiag> predicted and actual gradient components,=   -0.3766968056       -0.3766807697    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7851784732       0.3014978754        4.307934734        10.78759975     after      8 steps, step: 0.0214430818
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.79590       -0.79581       -0.79599     -0.377170389527E-03  0.376374491594E-03  -171.769798689     0.167    
 secdiag> predicted and actual gradient components,=   -0.3767724406       -0.3767564272    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.7958082908       0.1670668291        1.335725919        5.586118453     after      9 steps, step: 0.0064390089
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80204       -0.80195       -0.80213     -0.377136482513E-03  0.376334438840E-03  -171.769798689     0.120    
 secdiag> predicted and actual gradient components,=   -0.3767354607       -0.3767194811    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8019541968       0.1204223327       0.7663662099        2.091855577     after     10 steps, step: 0.0067929680
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80378       -0.80369       -0.80387     -0.377113412384E-03  0.376309628791E-03  -171.769798689     0.189    
 secdiag> predicted and actual gradient components,=   -0.3767115206       -0.3766955668    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8036944866       0.1894224562       0.2165362479       0.9812429971     after     11 steps, step: 0.0074508486
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80587       -0.80578       -0.80596     -0.377087720722E-03  0.376281850350E-03  -171.769798689     0.547E-01
 secdiag> predicted and actual gradient components,=   -0.3766847855       -0.3766688386    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8057812759       0.5474371385E-01   0.2589771380       0.4749526065     after     12 steps, step: 0.0018081931
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80632       -0.80623       -0.80641     -0.377065800080E-03  0.376259482550E-03  -171.769798689     0.363E-01
 secdiag> predicted and actual gradient components,=   -0.3766626413       -0.3766467029    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8062284649       0.3630255626E-01   0.5546677693E-01   0.3143002687     after     13 steps, step: 0.0012266506
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80660       -0.80651       -0.80669     -0.377071711597E-03  0.376265112010E-03  -171.769798689     0.318E-01
 secdiag> predicted and actual gradient components,=   -0.3766684118       -0.3766524869    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8065105370       0.3175201326E-01   0.3497438694E-01   0.9042176471E-01 after     14 steps, step: 0.0016735014
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80658       -0.80649       -0.80667     -0.377001475442E-03  0.376194892482E-03  -171.769798689     0.647E-01
 secdiag> predicted and actual gradient components,=   -0.3765981840       -0.3765822772    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8064940353       0.6473442213E-01   0.2046099539E-02   0.3292900301E-01 after     15 steps, step: 0.0017584358
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80675       -0.80666       -0.80684     -0.377037948510E-03  0.376231197947E-03  -171.769798689     0.151E-01
 secdiag> predicted and actual gradient components,=   -0.3766345732       -0.3766186603    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8066617195       0.1511202316E-01   0.2078741817E-01   0.1874174396E-01 after     16 steps, step: 0.0005670609
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80678       -0.80669       -0.80686     -0.377033401975E-03  0.376226626145E-03  -171.769798689     0.107E-01
 secdiag> predicted and actual gradient components,=   -0.3766300141       -0.3766141024    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8066869422       0.1071981550E-01   0.3126704736E-02   0.2391347295E-01 after     17 steps, step: 0.0002298225
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80681       -0.80672       -0.80690     -0.376996433403E-03  0.376189621193E-03  -171.769798689     0.851E-02
 secdiag> predicted and actual gradient components,=   -0.3765930273       -0.3765771231    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067232950       0.8507385511E-02   0.4506235152E-02   0.7632798991E-02 after     18 steps, step: 0.0006346832
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80683       -0.80674       -0.80691     -0.376940476229E-03  0.376133650292E-03  -171.769798689     0.101E-01
 secdiag> predicted and actual gradient components,=   -0.3765370633       -0.3765211681    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067371875       0.1014245879E-01   0.1722059482E-02   0.6228217034E-02 after     19 steps, step: 0.0004920459
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80683       -0.80674       -0.80692     -0.376910158593E-03  0.376103329558E-03  -171.769798689     0.827E-02
 secdiag> predicted and actual gradient components,=   -0.3765067441       -0.3764908536    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067402455       0.8273232646E-02   0.3790554920E-03   0.2101108447E-02 after     20 steps, step: 0.0002728540
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80683       -0.80674       -0.80692     -0.376925573647E-03  0.376118740917E-03  -171.769798689     0.224E-02
 secdiag> predicted and actual gradient components,=   -0.3765221573       -0.3765062644    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067438826       0.2242150451E-02   0.4508305599E-03   0.8298843430E-03 after     21 steps, step: 0.0001407071
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80683       -0.80674       -0.80692     -0.376926255967E-03  0.376119422697E-03  -171.769798689     0.165E-02
 secdiag> predicted and actual gradient components,=   -0.3765228393       -0.3765069466    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067444784       0.1652300748E-02   0.7385185638E-04   0.5246820833E-03 after     22 steps, step: 0.0000311944
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80683       -0.80675       -0.80692     -0.376924768631E-03  0.376117934337E-03  -171.769798689     0.209E-02
 secdiag> predicted and actual gradient components,=   -0.3765213515       -0.3765054595    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067455140       0.2087364378E-02   0.1283764973E-03   0.2022282588E-03 after     23 steps, step: 0.0001187393
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80683       -0.80675       -0.80692     -0.376923910153E-03  0.376117075575E-03  -171.769798689     0.331E-02
 secdiag> predicted and actual gradient components,=   -0.3765204929       -0.3765046014    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067457548       0.3307061303E-02   0.2984081676E-04   0.1582172757E-03 after     24 steps, step: 0.0000892601
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80683       -0.80675       -0.80692     -0.376923268760E-03  0.376116433813E-03  -171.769798689     0.153E-02
 secdiag> predicted and actual gradient components,=   -0.3765198513       -0.3765039598    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067462000       0.1534698712E-02   0.5518996489E-04   0.8503076518E-04 after     25 steps, step: 0.0000188616
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80684       -0.80675       -0.80692     -0.376921738251E-03  0.376114902792E-03  -171.769798689     0.875E-03
 secdiag> predicted and actual gradient components,=   -0.3765183205       -0.3765024293    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067465880       0.8750676613E-03   0.4808828427E-04   0.1032782226E-03 after     26 steps, step: 0.0000472911
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80684       -0.80675       -0.80692     -0.376920043948E-03  0.376113208233E-03  -171.769798689     0.909E-03
 secdiag> predicted and actual gradient components,=   -0.3765166261       -0.3765007352    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067468821       0.9091696107E-03   0.3646381783E-04   0.8455208456E-04 after     27 steps, step: 0.0000739815
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80684       -0.80675       -0.80692     -0.376919003884E-03  0.376112168027E-03  -171.769798689     0.879E-03
 secdiag> predicted and actual gradient components,=   -0.3765155860       -0.3764996950    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067470535       0.8792673676E-03   0.2124640301E-04   0.5771021310E-04 after     28 steps, step: 0.0000722772
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80684       -0.80675       -0.80692     -0.376920827478E-03  0.376113991592E-03  -171.769798689     0.145E-02
 secdiag> predicted and actual gradient components,=   -0.3765174095       -0.3765015184    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067470176       0.1450650501E-02   0.4460951119E-05   0.1678545284E-04 after     29 steps, step: 0.0000468837
 secdiag> D,D2,D3,dE+,dE-,E,RMS=   -0.80684       -0.80675       -0.80692     -0.376920241422E-03  0.376113405480E-03  -171.769798689     0.288E-03
 secdiag> predicted and actual gradient components,=   -0.3765168235       -0.3765009324    
 xmylbfgs> Eigenvalue, RMS, % changes=  -0.8067471171       0.2880880615E-03   0.1233928884E-04   0.7878338270E-05 after     30 steps, step: 0.0000273055
 xmylbfgs> Smallest eigenvalue converged in   30 steps. Eigenvalue=     -0.8067471 RMS force=      0.0002881 % changes=    0.12339E-04    0.78783E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0009441573
 beig> Overlap with previous vector=      0.9802460
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.376501E+00   -0.806747E+00 -0.100000E+00  0.909091E-01    0.850764E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -171.71522703691312017        0.8489089507E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -171.71884269151291846        0.7269844368E-01 after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.71983848505277592        0.8616941143E-01 after      2 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.72143677020505947        0.5965937062E-01 after      3 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.72259879322800202        0.2177192796E-01 after      4 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.72296849689007558        0.3392836775E-01 after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.72321227966688184        0.4388994023E-01 after      6 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.72377354006266614        0.3346431546E-01 after      7 steps, step:  0.66082E-01
 mylbfgs> Energy and RMS force=    -171.72452291436843552        0.3487172441E-01 after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.72549021917964751        0.3925021598E-01 after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.72598928208114444        0.5308020178E-01 after     10 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.72707630963603265        0.5892565239E-01 after     11 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.72862272735514466        0.5590903291E-01 after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.73025646174372127        0.5371679312E-01 after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.73183311323390399        0.5141208812E-01 after     14 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.73401196758757692        0.3718107759E-01 after     15 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.73538660846301696        0.4403255255E-01 after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.73687613611946290        0.4864795937E-01 after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.73853011878756547        0.5165870041E-01 after     18 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.74051847753722200        0.5228259386E-01 after     19 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.74251537994885553        0.5163883029E-01 after     20 steps, step:  0.10000    
 bfgsts> RMS grad=    0.7260781941E-01 subspace grad=    0.5163883029E-01 unscaled EF step length=    0.3941776802    

 BFGSTS> Beginning of optimization cycle   13.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     15.988         15.989         15.988     -0.537411230084E-03  0.553399664369E-03  -171.742515380      11.0    
 secdiag> predicted and actual gradient components,=   -0.5454054472       -0.5453777425    
 xmylbfgs> Eigenvalue and RMS=     15.98854340         11.00344537     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     8.9291         8.9293         8.9290     -0.533841045069E-03  0.542770183444E-03  -171.742515380      4.46    
 secdiag> predicted and actual gradient components,=   -0.5383056143       -0.5382787159    
 xmylbfgs> Eigenvalue, RMS, % change=    8.929253792        4.458580244        79.05800165     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     7.1172         7.1173         7.1171     -0.527576795292E-03  0.534694026840E-03  -171.742515380      2.03    
 secdiag> predicted and actual gradient components,=   -0.5311354111       -0.5311097234    
 xmylbfgs> Eigenvalue, RMS, % changes=    7.117344564        2.026253819        25.45765785        124.6419751     after      2 steps, step: 0.0647638208
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.5241         6.5242         6.5240     -0.521349886981E-03  0.527874002415E-03  -171.742515380      1.22    
 secdiag> predicted and actual gradient components,=   -0.5246119447       -0.5245872718    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.524225031        1.224013867        9.091034263        36.86305652     after      3 steps, step: 0.0441875475
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.1673         6.1674         6.1672     -0.515026103329E-03  0.521193386447E-03  -171.742515380     0.937    
 secdiag> predicted and actual gradient components,=   -0.5181097449       -0.5180870950    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.167386572       0.9370276360        5.785894158        15.40292604     after      4 steps, step: 0.0514671069
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.9708         5.9709         5.9707     -0.510128220668E-03  0.516098978579E-03  -171.742515380     0.898    
 secdiag> predicted and actual gradient components,=   -0.5131135996       -0.5130927687    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.970854633       0.8979854323        3.291521081        9.267859164     after      5 steps, step: 0.0462333448
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.8123         5.8124         5.8122     -0.505952115759E-03  0.511764442280E-03  -171.742515380     0.819    
 secdiag> predicted and actual gradient components,=   -0.5088582790       -0.5088393878    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.812414785       0.8192180487        2.725886802        6.107131022     after      6 steps, step: 0.0442707944
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.6516         5.6517         5.6515     -0.500212906161E-03  0.505864493505E-03  -171.742515380     0.775    
 secdiag> predicted and actual gradient components,=   -0.5030386998       -0.5030226488    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.651665062       0.7748956828        2.844289635        5.647708553     after      7 steps, step: 0.0597225452
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.5424         5.5425         5.5423     -0.494128562792E-03  0.499670972914E-03  -171.742515380      1.00    
 secdiag> predicted and actual gradient components,=   -0.4968997679       -0.4968862843    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.542478613        1.001869214        1.969993149        4.870315095     after      8 steps, step: 0.0606947215
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.4607         5.4608         5.4607     -0.492924328853E-03  0.498385075161E-03  -171.742515380     0.432    
 secdiag> predicted and actual gradient components,=   -0.4956547020       -0.4956417167    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.460812470       0.4316455721        1.495494372        3.494948657     after      9 steps, step: 0.0231514994
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.4299         5.4300         5.4298     -0.493599321885E-03  0.499029231946E-03  -171.742515380     0.338    
 secdiag> predicted and actual gradient components,=   -0.4963142769       -0.4963012091    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.429976392       0.3376775401       0.5678860415        2.071873117     after     10 steps, step: 0.0125611930
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3996         5.3996         5.3995     -0.492815733168E-03  0.498215285717E-03  -171.742515380     0.370    
 secdiag> predicted and actual gradient components,=   -0.4955155094       -0.4955028428    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.399617196       0.3702655972       0.5622471786        1.133326143     after     11 steps, step: 0.0215782798
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3905         5.3905         5.3904     -0.490806161849E-03  0.496196647447E-03  -171.742515380     0.403    
 secdiag> predicted and actual gradient components,=   -0.4935014046       -0.4934894517    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.390547193       0.4028454880       0.1682575560       0.7314507580     after     12 steps, step: 0.0241707394
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3809         5.3810         5.3809     -0.490830870262E-03  0.496211805796E-03  -171.742515380     0.806E-01
 secdiag> predicted and actual gradient components,=   -0.4935213380       -0.4935093101    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.380997495       0.8056831789E-01   0.1774707810       0.3460269450     after     13 steps, step: 0.0066248682
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3800         5.3801         5.3799     -0.490504762979E-03  0.495884771283E-03  -171.742515380     0.557E-01
 secdiag> predicted and actual gradient components,=   -0.4931947671       -0.4931828025    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.380069996       0.5566945075E-01   0.1723953348E-01   0.1947409097     after     14 steps, step: 0.0018835869
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3792         5.3792         5.3791     -0.489901648024E-03  0.495280836134E-03  -171.742515380     0.514E-01
 secdiag> predicted and actual gradient components,=   -0.4925912421       -0.4925793951    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.379249257       0.5139301818E-01   0.1525749637E-01   0.3249966018E-01 after     15 steps, step: 0.0029951334
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3793         5.3794         5.3792     -0.489353416953E-03  0.494732719744E-03  -171.742515380     0.114    
 secdiag> predicted and actual gradient components,=   -0.4920430683       -0.4920313135    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.379363505       0.1143348633       0.2123812386E-02   0.1313335995E-01 after     16 steps, step: 0.0033130673
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3787         5.3788         5.3787     -0.489513468835E-03  0.494892218569E-03  -171.742515380     0.226E-01
 secdiag> predicted and actual gradient components,=   -0.4922028437       -0.4921910611    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378810659       0.2260525178E-01   0.1027822213E-01   0.8154191457E-02 after     17 steps, step: 0.0011627466
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3787         5.3787         5.3786     -0.489512502156E-03  0.494891190755E-03  -171.742515380     0.163E-01
 secdiag> predicted and actual gradient components,=   -0.4922018465       -0.4921900612    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378749386       0.1628283534E-01   0.1139159320E-02   0.1141749854E-01 after     18 steps, step: 0.0003886795
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3787         5.3785     -0.489436714332E-03  0.494815322014E-03  -171.742515380     0.104E-01
 secdiag> predicted and actual gradient components,=   -0.4921260182       -0.4921142384    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378668450       0.1035624992E-01   0.1504766576E-02   0.2643943037E-02 after     19 steps, step: 0.0009527161
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3787         5.3785     -0.489354471256E-03  0.494733062055E-03  -171.742515380     0.199E-01
 secdiag> predicted and actual gradient components,=   -0.4920437667       -0.4920319923    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378651606       0.1992573180E-01   0.3131620519E-03   0.1817933340E-02 after     20 steps, step: 0.0006773738
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489313476692E-03  0.494692046232E-03  -171.742515380     0.533E-02
 secdiag> predicted and actual gradient components,=   -0.4920027615       -0.4919909901    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378630342       0.5333916242E-02   0.3953380457E-03   0.7085013356E-03 after     21 steps, step: 0.0002585883
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489303686123E-03  0.494682251798E-03  -171.742515380     0.413E-02
 secdiag> predicted and actual gradient components,=   -0.4919929690       -0.4919811982    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378626446       0.4131542523E-02   0.7243254283E-04   0.4677708749E-03 after     22 steps, step: 0.0001183548
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489279587555E-03  0.494658148654E-03  -171.742515380     0.507E-02
 secdiag> predicted and actual gradient components,=   -0.4919688681       -0.4919570984    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378621806       0.5071203675E-02   0.8627911125E-04   0.1587117166E-03 after     23 steps, step: 0.0002613988
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489276488906E-03  0.494655048158E-03  -171.742515380     0.658E-02
 secdiag> predicted and actual gradient components,=   -0.4919657685       -0.4919539977    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378620135       0.6579233908E-02   0.3106974451E-04   0.1173488826E-03 after     24 steps, step: 0.0002393723
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489283532460E-03  0.494662089750E-03  -171.742515380     0.254E-02
 secdiag> predicted and actual gradient components,=   -0.4919728111       -0.4919610399    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378618148       0.2541819267E-02   0.3693140095E-04   0.6800115693E-04 after     25 steps, step: 0.0000569042
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489293414972E-03  0.494671971438E-03  -171.742515380     0.170E-02
 secdiag> predicted and actual gradient components,=   -0.4919826932       -0.4919709210    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378617272       0.1703174397E-02   0.1628357379E-04   0.5321498075E-04 after     26 steps, step: 0.0000616235
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489308023589E-03  0.494686579259E-03  -171.742515380     0.167E-02
 secdiag> predicted and actual gradient components,=   -0.4919973014       -0.4919855276    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378616517       0.1667919351E-02   0.1404441736E-04   0.3032799343E-04 after     27 steps, step: 0.0000941694
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489338625727E-03  0.494717180857E-03  -171.742515380     0.385E-02
 secdiag> predicted and actual gradient components,=   -0.4920279033       -0.4920161256    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378615943       0.3852147657E-02   0.1067911508E-04   0.2472353394E-04 after     28 steps, step: 0.0001399544
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489350197512E-03  0.494728751931E-03  -171.742515380     0.131E-02
 secdiag> predicted and actual gradient components,=   -0.4920394747       -0.4920276955    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378615185       0.1311715807E-02   0.1408152634E-04   0.2476064293E-04 after     29 steps, step: 0.0000703163
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489353496533E-03  0.494732050583E-03  -171.742515380     0.115E-02
 secdiag> predicted and actual gradient components,=   -0.4920427736       -0.4920309935    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378614913       0.1145113954E-02   0.5053609930E-05   0.1913513699E-04 after     30 steps, step: 0.0000371577
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489361347491E-03  0.494739901200E-03  -171.742515380     0.105E-02
 secdiag> predicted and actual gradient components,=   -0.4920506243       -0.4920388421    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378614545       0.1053203697E-02   0.6849191621E-05   0.1190280190E-04 after     31 steps, step: 0.0000794867
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489366225281E-03  0.494744778990E-03  -171.742515380     0.286E-02
 secdiag> predicted and actual gradient components,=   -0.4920555021       -0.4920437175    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378614566       0.2863254516E-02   0.3980245068E-06   0.6451167087E-05 after     32 steps, step: 0.0000905033
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489366957368E-03  0.494745510736E-03  -171.742515380     0.834E-03
 secdiag> predicted and actual gradient components,=   -0.4920562341       -0.4920444495    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378614251       0.8337639210E-03   0.5856409790E-05   0.5458385260E-05 after     33 steps, step: 0.0000185167
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489367096606E-03  0.494745649831E-03  -171.742515380     0.575E-03
 secdiag> predicted and actual gradient components,=   -0.4920563732       -0.4920445884    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378614173       0.5746651542E-03   0.1465533399E-05   0.7321943275E-05 after     34 steps, step: 0.0000147861
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489368521244E-03  0.494747074498E-03  -171.742515380     0.594E-03
 secdiag> predicted and actual gradient components,=   -0.4920577979       -0.4920460123    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378614064       0.5944582012E-03   0.2011453543E-05   0.3476986972E-05 after     35 steps, step: 0.0000418146
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489371220567E-03  0.494749773708E-03  -171.742515380     0.721E-03
 secdiag> predicted and actual gradient components,=   -0.4920604971       -0.4920487110    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378614008       0.7207568708E-03   0.1052385083E-05   0.3063838647E-05 after     36 steps, step: 0.0000394301
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489372166555E-03  0.494750719724E-03  -171.742515380     0.518E-03
 secdiag> predicted and actual gradient components,=   -0.4920614431       -0.4920496568    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378613988       0.5175054818E-03   0.3738075575E-06   0.1426192644E-05 after     37 steps, step: 0.0000218181
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     5.3786         5.3786         5.3785     -0.489371753531E-03  0.494750306643E-03  -171.742515380     0.267E-03
 secdiag> predicted and actual gradient components,=   -0.4920610301       -0.4920492438    
 xmylbfgs> Eigenvalue, RMS, % changes=    5.378613974       0.2671181092E-03   0.2557162829E-06   0.6295238413E-06 after     38 steps, step: 0.0000076873
 xmylbfgs> Smallest eigenvalue converged in   38 steps. Eigenvalue=      5.3786140 RMS force=      0.0002671 % changes=    0.25572E-06    0.62952E-06
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0008084285
 beig> Overlap with previous vector=      0.9377385
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.492049E+00    0.537861E+01 -0.300000E+00  0.909091E-01    0.850764E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.70598735993868900         1.027259270     after      0 steps
 mylbfgs> Energy and RMS force=    -170.99431445616036740        0.6307483689     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.15388124007270676        0.3942381084     after      2 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.19100341033706059        0.3034671704     after      3 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.24192371360021525        0.2106530589     after      4 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.25162139074609513        0.1653642862     after      5 steps, step:  0.10000    
 energy increase:    -171.251621390746     to     -171.243464087704     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -171.25598044457217384        0.1380131446     after      6 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -171.26374443653969593        0.1031624395     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.27012232047664497        0.9079340326E-01 after      8 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.27356966285191220        0.1016978537     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.27642579283718760        0.1200923241     after     10 steps, step:  0.94259E-01
 mylbfgs> Energy and RMS force=    -171.28085152780312228        0.1214087823     after     11 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.28493799726152247        0.1307277842     after     12 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.29051568746911016        0.1301356060     after     13 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.29547286044731891        0.1385248117     after     14 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.30181201490395893        0.1386098938     after     15 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.30830888137938928        0.1416804719     after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.31570326295411633        0.1418035084     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.32331227154986664        0.1437146626     after     18 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.33148901392237917        0.1454979398     after     19 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.34036253182478049        0.1462524550     after     20 steps, step:  0.10000    
 bfgsts> RMS grad=    0.2678252558     subspace grad=    0.1462524550     unscaled EF step length=    0.9072946626E-01

 BFGSTS> Beginning of optimization cycle   14.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     34.327         34.327         34.327     -0.238006641723E-02  0.241439326365E-02  -171.340362532      13.3    
 secdiag> predicted and actual gradient components,=    -2.397229840        -2.397197442    
 xmylbfgs> Eigenvalue and RMS=     34.32692178         13.32917123     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     23.960         23.960         23.960     -0.238262086137E-02  0.240658125531E-02  -171.340362532      7.42    
 secdiag> predicted and actual gradient components,=    -2.394601058        -2.394572174    
 xmylbfgs> Eigenvalue, RMS, % change=    23.96046494        7.423448078        43.26484006     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     16.358         16.358         16.358     -0.233054497932E-02  0.234690294357E-02  -171.340362532      5.34    
 secdiag> predicted and actual gradient components,=    -2.338723961        -2.338707059    
 xmylbfgs> Eigenvalue, RMS, % changes=    16.35800937        5.339191147        46.47543234        109.8477939     after      2 steps, step: 0.1533392062
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     11.380         11.380         11.380     -0.226942371529E-02  0.228080374819E-02  -171.340362532      5.05    
 secdiag> predicted and actual gradient components,=    -2.275113732        -2.275106704    
 xmylbfgs> Eigenvalue, RMS, % changes=    11.38005664        5.047845437        43.74277638        110.5478532     after      3 steps, step: 0.1407389057
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     6.2925         6.2925         6.2925     -0.216661886424E-02  0.217291136838E-02  -171.340362532      4.11    
 secdiag> predicted and actual gradient components,=    -2.169765116        -2.169766734    
 xmylbfgs> Eigenvalue, RMS, % changes=    6.292518158        4.113263280        80.85059678        159.9596689     after      4 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     4.5974         4.5974         4.5973     -0.200705582265E-02  0.201165317506E-02  -171.340362532      4.69    
 secdiag> predicted and actual gradient components,=    -2.009354499        -2.009359586    
 xmylbfgs> Eigenvalue, RMS, % changes=    4.597365766        4.691072689        36.87225420        147.5342885     after      5 steps, step: 0.2000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.4297         3.4297         3.4297     -0.199122107912E-02  0.199465074601E-02  -171.340362532      1.34    
 secdiag> predicted and actual gradient components,=    -1.992935913        -1.992942030    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.429682353        1.336571783        34.04640116        83.47233094     after      6 steps, step: 0.0693306520
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.3086         3.3086         3.3086     -0.200330763195E-02  0.200661625078E-02  -171.340362532     0.596    
 secdiag> predicted and actual gradient components,=    -2.004961941        -2.004967927    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.308634295       0.5955148074        3.658550562        38.95055652     after      7 steps, step: 0.0157140965
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.2469         3.2469         3.2469     -0.201115721958E-02  0.201440409546E-02  -171.340362532     0.421    
 secdiag> predicted and actual gradient components,=    -2.012780658        -2.012786461    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.246891305       0.4211036255        1.901603239        5.629724917     after      8 steps, step: 0.0162096648
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.2044         3.2044         3.2044     -0.200196454222E-02  0.200516892409E-02  -171.340362532     0.307    
 secdiag> predicted and actual gradient components,=    -2.003566733        -2.003572618    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.204397289       0.3071463421        1.326115691        3.252936388     after      9 steps, step: 0.0199754293
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.2026         3.2026         3.2025     -0.199401440025E-02  0.199721695972E-02  -171.340362532     0.495    
 secdiag> predicted and actual gradient components,=    -1.995615680        -1.995621479    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.202575134       0.4952988244       0.5689655391E-01    1.383766759     after     10 steps, step: 0.0154055191
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1913         3.1913         3.1913     -0.199489257017E-02  0.199808386617E-02  -171.340362532     0.119    
 secdiag> predicted and actual gradient components,=    -1.996488218        -1.996494079    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.191311630       0.1191815203       0.3529427829       0.4100401491     after     11 steps, step: 0.0045294888
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1898         3.1898         3.1898     -0.199465113076E-02  0.199784090998E-02  -171.340362532     0.815E-01
 secdiag> predicted and actual gradient components,=    -1.996246020        -1.996251897    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.189794782       0.8147212736E-01   0.4755316531E-01   0.4006637837     after     12 steps, step: 0.0017333028
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1875         3.1875         3.1875     -0.199366300961E-02  0.199685049554E-02  -171.340362532     0.779E-01
 secdiag> predicted and actual gradient components,=    -1.995256753        -1.995262631    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.187501457       0.7789277260E-01   0.7194741068E-01   0.1195347893     after     13 steps, step: 0.0054394599
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1863         3.1863         3.1862     -0.199563100924E-02  0.199881726343E-02  -171.340362532     0.150    
 secdiag> predicted and actual gradient components,=    -1.997224136        -1.997229988    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.186269621       0.1503864223       0.3866075911E-01   0.1106359852     after     14 steps, step: 0.0050164905
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1849         3.1849         3.1849     -0.199637398993E-02  0.199955890292E-02  -171.340362532     0.817E-01
 secdiag> predicted and actual gradient components,=    -1.997966446        -1.997972269    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.184928477       0.8168961157E-01   0.4210908088E-01   0.8078611968E-01 after     15 steps, step: 0.0022168037
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1836         3.1836         3.1836     -0.199858967937E-02  0.200177329862E-02  -171.340362532     0.480E-01
 secdiag> predicted and actual gradient components,=    -2.000181489        -2.000187246    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.183634609       0.4798748720E-01   0.4064123151E-01   0.8276742605E-01 after     16 steps, step: 0.0047897576
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1831         3.1831         3.1831     -0.199928692336E-02  0.200247002280E-02  -171.340362532     0.463E-01
 secdiag> predicted and actual gradient components,=    -2.000878473        -2.000884213    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.183114713       0.4626980352E-01   0.1633293443E-01   0.5698080385E-01 after     17 steps, step: 0.0023639095
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1831         3.1831         3.1831     -0.199946966600E-02  0.200265274344E-02  -171.340362532     0.149    
 secdiag> predicted and actual gradient components,=    -2.001061205        -2.001066927    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.183092763       0.1492305690       0.6895614258E-03   0.1702260849E-01 after     18 steps, step: 0.0078287924
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1820         3.1820         3.1820     -0.199953531626E-02  0.200271730651E-02  -171.340362532     0.232E-01
 secdiag> predicted and actual gradient components,=    -2.001126311        -2.001132054    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.182005661       0.2317113831E-01   0.3416406407E-01   0.3485386107E-01 after     19 steps, step: 0.0013921723
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1819         3.1819         3.1819     -0.199907335758E-02  0.200225527004E-02  -171.340362532     0.161E-01
 secdiag> predicted and actual gradient components,=    -2.000664314        -2.000670069    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181927884       0.1609909051E-01   0.2444337819E-02   0.3660923697E-01 after     20 steps, step: 0.0008690858
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1818         3.1818         3.1818     -0.199812403571E-02  0.200130585927E-02  -171.340362532     0.231E-01
 secdiag> predicted and actual gradient components,=    -1.999714947        -1.999720724    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181839077       0.2310989887E-01   0.2791068779E-02   0.5235474821E-02 after     21 steps, step: 0.0012526456
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1818         3.1818         3.1818     -0.199789700653E-02  0.200107878939E-02  -171.340362532     0.264E-01
 secdiag> predicted and actual gradient components,=    -1.999487898        -1.999493686    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181798299       0.2642047466E-01   0.1281573749E-02   0.4072678297E-02 after     22 steps, step: 0.0014209448
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1818         3.1817     -0.199809733235E-02  0.200127907868E-02  -171.340362532     0.106E-01
 secdiag> predicted and actual gradient components,=    -1.999688206        -1.999693988    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181761771       0.1062883846E-01   0.1148055898E-02   0.2429644360E-02 after     23 steps, step: 0.0003218818
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199821435885E-02  0.200139608873E-02  -171.340362532     0.819E-02
 secdiag> predicted and actual gradient components,=    -1.999805224        -1.999811005    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181745255       0.8187284499E-02   0.5190823589E-03   0.1667144217E-02 after     24 steps, step: 0.0003927812
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199832380758E-02  0.200150551888E-02  -171.340362532     0.802E-02
 secdiag> predicted and actual gradient components,=    -1.999914663        -1.999920443    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181726749       0.8021397560E-02   0.5816542138E-03   0.1100739592E-02 after     25 steps, step: 0.0006200985
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199861897599E-02  0.200180067344E-02  -171.340362532     0.123E-01
 secdiag> predicted and actual gradient components,=    -2.000209825        -2.000215605    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181712978       0.1231945968E-01   0.4328155313E-03   0.1014472263E-02 after     26 steps, step: 0.0006390902
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199855635492E-02  0.200173804481E-02  -171.340362532     0.785E-02
 secdiag> predicted and actual gradient components,=    -2.000147200        -2.000152980    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181705344       0.7852655896E-02   0.2399064094E-03   0.6727229790E-03 after     27 steps, step: 0.0003311201
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199851509308E-02  0.200169677919E-02  -171.340362532     0.308E-02
 secdiag> predicted and actual gradient components,=    -2.000105936        -2.000111717    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181701561       0.3083309731E-02   0.1188991903E-03   0.3588058849E-03 after     28 steps, step: 0.0001941273
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199848850508E-02  0.200167018946E-02  -171.340362532     0.221E-02
 secdiag> predicted and actual gradient components,=    -2.000079347        -2.000085130    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181699862       0.2209874808E-02   0.5341361677E-04   0.1723128705E-03 after     29 steps, step: 0.0001006076
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199843364194E-02  0.200161532356E-02  -171.340362532     0.287E-02
 secdiag> predicted and actual gradient components,=    -2.000024483        -2.000030269    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181697105       0.2872367358E-02   0.8664611254E-04   0.1400597756E-03 after     30 steps, step: 0.0002614456
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199842079505E-02  0.200160247692E-02  -171.340362532     0.620E-02
 secdiag> predicted and actual gradient components,=    -2.000011636        -2.000017425    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181697399       0.6199615740E-02   0.9233640429E-05   0.7741246411E-04 after     31 steps, step: 0.0002278395
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199843866761E-02  0.200162034793E-02  -171.340362532     0.117E-02
 secdiag> predicted and actual gradient components,=    -2.000029508        -2.000035296    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181695755       0.1171516658E-02   0.5167017608E-04   0.4243653088E-04 after     32 steps, step: 0.0000774573
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199845159037E-02  0.200163327045E-02  -171.340362532     0.718E-03
 secdiag> predicted and actual gradient components,=    -2.000042430        -2.000048219    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181695584       0.7180950177E-03   0.5371515033E-05   0.5704169388E-04 after     33 steps, step: 0.0000298869
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199848075917E-02  0.200166243911E-02  -171.340362532     0.694E-03
 secdiag> predicted and actual gradient components,=    -2.000071599        -2.000077387    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181695397       0.6940894401E-03   0.5877527493E-05   0.1124904284E-04 after     34 steps, step: 0.0000570427
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199850623645E-02  0.200168791619E-02  -171.340362532     0.908E-03
 secdiag> predicted and actual gradient components,=    -2.000097076        -2.000102864    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181695240       0.9077332105E-03   0.4946162810E-05   0.1082369059E-04 after     35 steps, step: 0.0000535578
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199854667918E-02  0.200172835886E-02  -171.340362532     0.932E-03
 secdiag> predicted and actual gradient components,=    -2.000137519        -2.000143307    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181695157       0.9318318409E-03   0.2596239150E-05   0.7542402089E-05 after     36 steps, step: 0.0000747236
 secdiag> D,D2,D3,dE+,dE-,E,RMS=     3.1817         3.1817         3.1817     -0.199853474584E-02  0.200171642544E-02  -171.340362532     0.330E-03
 secdiag> predicted and actual gradient components,=    -2.000125586        -2.000131374    
 xmylbfgs> Eigenvalue, RMS, % changes=    3.181695096       0.3304983445E-03   0.1903898448E-05   0.4500137648E-05 after     37 steps, step: 0.0000203421
 xmylbfgs> Smallest eigenvalue converged in   37 steps. Eigenvalue=      3.1816951 RMS force=      0.0003305 % changes=    0.19039E-05    0.45001E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0016448050
 beig> Overlap with previous vector=      0.7892741
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.200013E+01    0.318170E+01 -0.300000E+00  0.909091E-01    0.850764E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.69656002096047587        0.4254983324     after      0 steps
 mylbfgs> Energy and RMS force=    -170.73669668612160422        0.3257074184     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.75387834017851674        0.2883218405     after      2 steps, step:  0.10000    
 energy increase:    -170.753878340179     to     -170.713361433624     decreasing step to  0.82153210E-02
 mylbfgs> Energy and RMS force=    -170.76758076179473278        0.2515720763     after      3 steps, step:  0.82153E-02
 mylbfgs> Energy and RMS force=    -170.80419729822531849        0.1597570488     after      4 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.82264604637805405        0.1677727091     after      5 steps, step:  0.83357E-01
 mylbfgs> Energy and RMS force=    -170.82837679703487765        0.1277289899     after      6 steps, step:  0.68150E-01
 mylbfgs> Energy and RMS force=    -170.83146577067097382        0.7522648123E-01 after      7 steps, step:  0.17521E-01
 mylbfgs> Energy and RMS force=    -170.83343317017718732        0.5294212588E-01 after      8 steps, step:  0.82283E-02
 mylbfgs> Energy and RMS force=    -170.83489063065968594        0.4545757156E-01 after      9 steps, step:  0.40001E-01
 mylbfgs> Energy and RMS force=    -170.83597639660996492        0.3729636194E-01 after     10 steps, step:  0.44965E-01
 mylbfgs> Energy and RMS force=    -170.83641721216548603        0.2459927532E-01 after     11 steps, step:  0.13813E-01
 mylbfgs> Energy and RMS force=    -170.83661547531156089        0.1611482218E-01 after     12 steps, step:  0.10646E-01
 mylbfgs> Energy and RMS force=    -170.83672395477336181        0.1014617057E-01 after     13 steps, step:  0.76646E-02
 mylbfgs> Energy and RMS force=    -170.83680380101588980        0.1048173825E-01 after     14 steps, step:  0.16458E-01
 mylbfgs> Energy and RMS force=    -170.83695544480943340        0.1484283177E-01 after     15 steps, step:  0.40358E-01
 mylbfgs> Energy and RMS force=    -170.83711752455039345        0.1987082788E-01 after     16 steps, step:  0.58355E-01
 mylbfgs> Energy and RMS force=    -170.83735825586640544        0.2218152457E-01 after     17 steps, step:  0.81016E-01
 mylbfgs> Energy and RMS force=    -170.83762511711978505        0.2365808023E-01 after     18 steps, step:  0.83379E-01
 mylbfgs> Energy and RMS force=    -170.83795641685034639        0.2819881977E-01 after     19 steps, step:  0.83349E-01
 mylbfgs> Energy and RMS force=    -170.83812941257767193        0.3533689507E-01 after     20 steps, step:  0.10000    
 bfgsts> RMS grad=    0.8226597855E-01 subspace grad=    0.3533689507E-01 unscaled EF step length=    0.4823670474    

 BFGSTS> Beginning of optimization cycle   15.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    0.90069        0.90069        0.90068     -0.792784111212E-03  0.793684797912E-03  -170.838129413      8.42    
 secdiag> predicted and actual gradient components,=   -0.7932344546       -0.7932308412    
 xmylbfgs> Eigenvalue and RMS=    0.9006944776         8.418005852     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.7619        -3.7619        -3.7619     -0.799789437650E-03  0.796027558806E-03  -170.838129413      3.65    
 secdiag> predicted and actual gradient components,=   -0.7979084982       -0.7979073037    
 xmylbfgs> Eigenvalue, RMS, % change=   -3.761866409        3.646702736        123.9427555     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -4.9781        -4.9781        -4.9781     -0.799005654670E-03  0.794027590217E-03  -170.838129413      2.47    
 secdiag> predicted and actual gradient components,=   -0.7965166224       -0.7965161379    
 xmylbfgs> Eigenvalue, RMS, % changes=   -4.978050842        2.466231822        24.43093636        118.0933162     after      2 steps, step: 0.0442235591
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -6.4618        -6.4617        -6.4618     -0.788671159484E-03  0.782209397727E-03  -170.838129413      1.87    
 secdiag> predicted and actual gradient components,=   -0.7854402786       -0.7854408784    
 xmylbfgs> Eigenvalue, RMS, % changes=   -6.461745461        1.869711550        22.96120495        41.78250394     after      3 steps, step: 0.1022424643
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.1018        -7.1018        -7.1018     -0.773987288824E-03  0.766885505499E-03  -170.838129413      2.61    
 secdiag> predicted and actual gradient components,=   -0.7704363972       -0.7704371971    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.101763351        2.612656464        9.012098252        29.90401685     after      4 steps, step: 0.0971488678
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.6591        -7.6590        -7.6591     -0.766800853029E-03  0.759141789729E-03  -170.838129413      1.20    
 secdiag> predicted and actual gradient components,=   -0.7629713214       -0.7629720408    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.659041576        1.201101452        7.276083033        15.63245353     after      5 steps, step: 0.0502911951
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.9784        -7.9784        -7.9785     -0.760173235989E-03  0.752194798594E-03  -170.838129413     0.943    
 secdiag> predicted and actual gradient components,=   -0.7561840173       -0.7561846101    
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.978414024       0.9427655363        4.002956565        10.98778115     after      6 steps, step: 0.0508563760
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.1934        -8.1934        -8.1934     -0.752325474991E-03  0.744132093303E-03  -170.838129413     0.743    
 secdiag> predicted and actual gradient components,=   -0.7482287841       -0.7482293716    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.193356691       0.7434421469        2.623377395        6.521321302     after      7 steps, step: 0.0510776748
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.2029        -8.2029        -8.2029     -0.740196667920E-03  0.731993787582E-03  -170.838129413      1.89    
 secdiag> predicted and actual gradient components,=   -0.7360952278       -0.7360961266    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.202852728        1.890411842       0.1157650533        2.736105494     after      8 steps, step: 0.0695785485
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.3687        -8.3687        -8.3687     -0.740358008557E-03  0.731989293257E-03  -170.838129413     0.424    
 secdiag> predicted and actual gradient components,=   -0.7361736509       -0.7361742983    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.368687895       0.4239893826        1.981614912        2.095085948     after      9 steps, step: 0.0148606268
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.3930        -8.3930        -8.3930     -0.741100703152E-03  0.732707699967E-03  -170.838129413     0.305    
 secdiag> predicted and actual gradient components,=   -0.7369042016       -0.7369048104    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.392975864       0.3047887405       0.2893844694        2.265264896     after     10 steps, step: 0.0079661282
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4242        -8.4242        -8.4242     -0.739692364675E-03  0.731268142715E-03  -170.838129413     0.234    
 secdiag> predicted and actual gradient components,=   -0.7354802537       -0.7354807638    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.424194092       0.2336139680       0.3705782145       0.6588902881     after     11 steps, step: 0.0202399435
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4070        -8.4070        -8.4070     -0.738409489855E-03  0.730002492162E-03  -170.838129413     0.771    
 secdiag> predicted and actual gradient components,=   -0.7342059910       -0.7342064219    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.406969156       0.7711731948       0.2048887746       0.1664487130     after     12 steps, step: 0.0179049241
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4323        -8.4322        -8.4323     -0.738555058518E-03  0.730122793215E-03  -170.838129413     0.933E-01
 secdiag> predicted and actual gradient components,=   -0.7343389259       -0.7343393915    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.432237000       0.9329921098E-01   0.2996576582       0.9538284847E-01 after     13 steps, step: 0.0080872506
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4331        -8.4330        -8.4331     -0.738368235204E-03  0.729935184097E-03  -170.838129413     0.644E-01
 secdiag> predicted and actual gradient components,=   -0.7341517097       -0.7341521732    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.433022762       0.6441947999E-01   0.9317682252E-02   0.3089474193     after     14 steps, step: 0.0012289705
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4343        -8.4342        -8.4343     -0.737745284567E-03  0.729311030881E-03  -170.838129413     0.463E-01
 secdiag> predicted and actual gradient components,=   -0.7335281577       -0.7335286101    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.434225201       0.4627916340E-01   0.1425666371E-01   0.2357301757E-01 after     15 steps, step: 0.0038929322
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4344        -8.4344        -8.4345     -0.737480308999E-03  0.729045861902E-03  -170.838129413     0.877E-01
 secdiag> predicted and actual gradient components,=   -0.7332630855       -0.7332635588    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.434418606       0.8765445098E-01   0.2293038273E-02   0.1654937507E-01 after     16 steps, step: 0.0024428531
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4348        -8.4348        -8.4348     -0.737445228310E-03  0.729010433247E-03  -170.838129413     0.297E-01
 secdiag> predicted and actual gradient components,=   -0.7332278308       -0.7332282974    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.434766502       0.2973120900E-01   0.4124549928E-02   0.6417493624E-02 after     17 steps, step: 0.0006003087
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4349        -8.4349        -8.4349     -0.737441907290E-03  0.729006989332E-03  -170.838129413     0.214E-01
 secdiag> predicted and actual gradient components,=   -0.7332244483       -0.7332249130    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.434889377       0.2136771484E-01   0.1456747003E-02   0.5581236847E-02 after     18 steps, step: 0.0006814834
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4350        -8.4350        -8.4351     -0.737481584224E-03  0.729046555222E-03  -170.838129413     0.254E-01
 secdiag> predicted and actual gradient components,=   -0.7332640697       -0.7332645320    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435000571       0.2535151398E-01   0.1318249919E-02   0.2774977718E-02 after     19 steps, step: 0.0009335231
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4352        -8.4352        -8.4352     -0.737732125856E-03  0.729296905888E-03  -170.838129413     0.312E-01
 secdiag> predicted and actual gradient components,=   -0.7335145159       -0.7335149710    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435191495       0.3124715628E-01   0.2263418879E-02   0.3581638960E-02 after     20 steps, step: 0.0018505879
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4352        -8.4352        -8.4352     -0.738211785944E-03  0.729776591839E-03  -170.838129413     0.722E-01
 secdiag> predicted and actual gradient components,=   -0.7339941889       -0.7339946340    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435165646       0.7219313389E-01   0.3064438241E-03   0.1956981991E-02 after     21 steps, step: 0.0035058122
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4354        -8.4354        -8.4355     -0.738210322965E-03  0.729774886906E-03  -170.838129413     0.149E-01
 secdiag> predicted and actual gradient components,=   -0.7339926049       -0.7339930528    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435407646       0.1494271928E-01   0.2868854758E-02   0.2562419725E-02 after     22 steps, step: 0.0008045508
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4354        -8.4355     -0.738251218223E-03  0.729815753289E-03  -170.838129413     0.962E-02
 secdiag> predicted and actual gradient components,=   -0.7340334858       -0.7340339350    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435436402       0.9620313970E-02   0.3408998387E-03   0.3209744816E-02 after     23 steps, step: 0.0002757668
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738337116474E-03  0.729901624339E-03  -170.838129413     0.690E-02
 secdiag> predicted and actual gradient components,=   -0.7341193704       -0.7341198204    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435463725       0.6899372527E-02   0.3238998439E-03   0.6647985784E-03 after     24 steps, step: 0.0006321150
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738322216563E-03  0.729886725424E-03  -170.838129413     0.170E-01
 secdiag> predicted and actual gradient components,=   -0.7341044710       -0.7341049268    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435462639       0.1700234745E-01   0.1286375703E-04   0.3110361285E-03 after     25 steps, step: 0.0005167901
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738324689962E-03  0.729889186175E-03  -170.838129413     0.373E-02
 secdiag> predicted and actual gradient components,=   -0.7341069381       -0.7341073908    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435475380       0.3733237819E-02   0.1510306471E-03   0.1381669095E-03 after     26 steps, step: 0.0001345651
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738311420065E-03  0.729875914885E-03  -170.838129413     0.224E-02
 secdiag> predicted and actual gradient components,=   -0.7340936675       -0.7340941198    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435476806       0.2236155664E-02   0.1691465868E-04   0.1679452802E-03 after     27 steps, step: 0.0000572043
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738285158775E-03  0.729849652032E-03  -170.838129413     0.211E-02
 secdiag> predicted and actual gradient components,=   -0.7340674054       -0.7340678579    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435478268       0.2109309350E-02   0.1733053295E-04   0.3424518870E-04 after     28 steps, step: 0.0001209560
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738256662459E-03  0.729821154550E-03  -170.838129413     0.244E-02
 secdiag> predicted and actual gradient components,=   -0.7340389085       -0.7340393609    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435479456       0.2440345128E-02   0.1408535449E-04   0.3141588499E-04 after     29 steps, step: 0.0001214722
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738218197796E-03  0.729782689348E-03  -170.838129413     0.273E-02
 secdiag> predicted and actual gradient components,=   -0.7340004436       -0.7340008965    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435479978       0.2730111526E-02   0.6185055534E-05   0.2027040915E-04 after     30 steps, step: 0.0001503425
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738222296349E-03  0.729786787360E-03  -170.838129413     0.971E-03
 secdiag> predicted and actual gradient components,=   -0.7340045419       -0.7340049948    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435480453       0.9708968741E-03   0.5626289966E-05   0.1181134515E-04 after     31 steps, step: 0.0000331046
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738221664477E-03  0.729786155489E-03  -170.838129413     0.811E-03
 secdiag> predicted and actual gradient components,=   -0.7340039100       -0.7340043630    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435480612       0.8108852217E-03   0.1890292970E-05   0.7516582829E-05 after     32 steps, step: 0.0000239553
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738213698781E-03  0.729778189537E-03  -170.838129413     0.687E-03
 secdiag> predicted and actual gradient components,=   -0.7339959442       -0.7339963970    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435480795       0.6874823982E-03   0.2171400591E-05   0.4061693519E-05 after     33 steps, step: 0.0000482776
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738201757514E-03  0.729766248412E-03  -170.838129413     0.198E-02
 secdiag> predicted and actual gradient components,=   -0.7339840030       -0.7339844561    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435480718       0.1976561175E-02   0.9215375827E-06   0.1249863028E-05 after     34 steps, step: 0.0000599508
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -8.4355        -8.4355        -8.4355     -0.738204346732E-03  0.729768837374E-03  -170.838129413     0.284E-03
 secdiag> predicted and actual gradient components,=   -0.7339865921       -0.7339870450    
 xmylbfgs> Eigenvalue, RMS, % changes=   -8.435480887       0.2835996894E-03   0.2003051991E-05   0.1081514427E-05 after     35 steps, step: 0.0000195309
 xmylbfgs> Smallest eigenvalue converged in   35 steps. Eigenvalue=     -8.4354809 RMS force=      0.0002836 % changes=    0.20031E-05    0.10815E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0010978085
 beig> Overlap with previous vector=      0.9166187
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.733987E+00   -0.843548E+01 -0.863629E-01  0.100000E+00    0.357614E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.80570748417994764        0.5565080610E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -170.80824615543309619        0.4167977078E-01 after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.81019887589823725        0.3602375134E-01 after      2 steps, step:  0.44568E-01
 mylbfgs> Energy and RMS force=    -170.81047850573764890        0.2847703595E-01 after      3 steps, step:  0.61316E-01
 mylbfgs> Energy and RMS force=    -170.81066362343796072        0.8602361725E-02 after      4 steps, step:  0.96480E-02
 mylbfgs> Energy and RMS force=    -170.81069035688159374        0.5378493286E-02 after      5 steps, step:  0.12579E-02
 mylbfgs> Energy and RMS force=    -170.81070398793420395        0.3458311818E-02 after      6 steps, step:  0.96658E-02
 mylbfgs> Energy and RMS force=    -170.81071174226184439        0.2491029075E-02 after      7 steps, step:  0.10104E-01
 mylbfgs> Energy and RMS force=    -170.81071478996449287        0.1717477723E-02 after      8 steps, step:  0.43366E-02
 mylbfgs> Energy and RMS force=    -170.81071598873094786        0.1162650292E-02 after      9 steps, step:  0.13303E-02
 mylbfgs> Energy and RMS force=    -170.81071651988722238        0.6878875563E-03 after     10 steps, step:  0.24262E-03
 mylbfgs> Energy and RMS force=    -170.81071675464599480        0.4626226217E-03 after     11 steps, step:  0.44560E-03
 mylbfgs> Energy and RMS force=    -170.81071687207435161        0.3337863994E-03 after     12 steps, step:  0.28850E-03
 mylbfgs> Energy and RMS force=    -170.81071694704505148        0.2827018817E-03 after     13 steps, step:  0.59624E-03
 mylbfgs> Energy and RMS force=    -170.81071702776506527        0.3410176953E-03 after     14 steps, step:  0.10860E-02
 mylbfgs> Energy and RMS force=    -170.81071715058897098        0.4541357700E-03 after     15 steps, step:  0.21668E-02
 mylbfgs> Energy and RMS force=    -170.81071735579732263        0.6025032329E-03 after     16 steps, step:  0.44931E-02
 mylbfgs> Energy and RMS force=    -170.81071770219472228        0.8008168566E-03 after     17 steps, step:  0.84457E-02
 mylbfgs> Energy and RMS force=    -170.81071825916365015        0.9997660301E-03 after     18 steps, step:  0.14191E-01
 mylbfgs> Energy and RMS force=    -170.81071913297276410        0.1281089452E-02 after     19 steps, step:  0.21098E-01
 mylbfgs> Energy and RMS force=    -170.81072035305618328        0.1437713965E-02 after     20 steps, step:  0.20763E-01
 bfgsts> RMS grad=    0.2978757231E-02 subspace grad=    0.1437713965E-02 unscaled EF step length=    0.8636289688E-01

 BFGSTS> Beginning of optimization cycle   16.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.1553        -7.1553        -7.1554     -0.314372149433E-04  0.242818811671E-04  -170.810720353      1.33    
 secdiag> predicted and actual gradient components,=   -0.2785954806E-01   -0.2785480350E-01
 xmylbfgs> Eigenvalue and RMS=    -7.155303978         1.326924820     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -3.8431        -3.8431        -3.8432     -0.296579665644E-04  0.258148390060E-04  -170.810720353      8.72    
 secdiag> predicted and actual gradient components,=   -0.2773640279E-01   -0.2773272521E-01
 xmylbfgs> Eigenvalue, RMS, % change=   -3.843102091        8.722720634        86.18563361     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2947        -7.2947        -7.2947     -0.314836600523E-04  0.241889779318E-04  -170.810720353     0.410    
 secdiag> predicted and actual gradient components,=   -0.2783631899E-01   -0.2783181482E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.294652916       0.4101451510        47.31617618        1.910288806     after      2 steps, step: 0.0821136139
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3086        -7.3085        -7.3086     -0.314744672210E-04  0.241658934215E-04  -170.810720353     0.291    
 secdiag> predicted and actual gradient components,=   -0.2782018032E-01   -0.2781575814E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.308544708       0.2911003336       0.1900760288        47.41631550     after      3 steps, step: 0.0040610355
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3293        -7.3293        -7.3293     -0.314305931965E-04  0.241013078153E-04  -170.810720353     0.108    
 secdiag> predicted and actual gradient components,=   -0.2776595051E-01   -0.2776172534E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.329256649       0.1082017340       0.2825926577       0.4721315456     after      4 steps, step: 0.0128873050
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3323        -7.3323        -7.3323     -0.314282774241E-04  0.240959687972E-04  -170.810720353     0.791E-01
 secdiag> predicted and actual gradient components,=   -0.2776212311E-01   -0.2775791755E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.332279989       0.7911230201E-01   0.4123329083E-01   0.3237094263     after      5 steps, step: 0.0048877439
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3333        -7.3333        -7.3333     -0.314256100751E-04  0.240923138506E-04  -170.810720353     0.675E-01
 secdiag> predicted and actual gradient components,=   -0.2775896196E-01   -0.2775478046E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.333267810       0.6752583469E-01   0.1347039778E-01   0.5469813432E-01 after      6 steps, step: 0.0050038913
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3337        -7.3337        -7.3338     -0.314308099121E-04  0.240970639140E-04  -170.810720353     0.237E-01
 secdiag> predicted and actual gradient components,=   -0.2776393691E-01   -0.2775974505E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.333717493       0.2372059031E-01   0.6131720956E-02   0.1960129277E-01 after      7 steps, step: 0.0013040721
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3338        -7.3338        -7.3338     -0.314317705943E-04  0.240979509556E-04  -170.810720353     0.172E-01
 secdiag> predicted and actual gradient components,=   -0.2776486077E-01   -0.2776067213E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.333791097       0.1717574865E-01   0.1003633739E-02   0.7135293154E-02 after      8 steps, step: 0.0005192282
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3339        -7.3339        -7.3339     -0.314331197728E-04  0.240992311831E-04  -170.810720353     0.152E-01
 secdiag> predicted and actual gradient components,=   -0.2776617548E-01   -0.2776199449E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.333860075       0.1524267105E-01   0.9405331925E-03   0.1944157491E-02 after      9 steps, step: 0.0007088419
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3340        -7.3339        -7.3340     -0.314330222864E-04  0.240990580949E-04  -170.810720353     0.204E-01
 secdiag> predicted and actual gradient components,=   -0.2776604019E-01   -0.2776187309E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.333935799       0.2044245924E-01   0.1032523180E-02   0.1973046661E-02 after     10 steps, step: 0.0013711460
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3340        -7.3340        -7.3341     -0.314323436328E-04  0.240983216599E-04  -170.810720353     0.138E-01
 secdiag> predicted and actual gradient components,=   -0.2776533265E-01   -0.2776117570E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.333993556       0.1379102274E-01   0.7875209663E-03   0.1820036015E-02 after     11 steps, step: 0.0009635354
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3340        -7.3341     -0.314309368150E-04  0.240968865910E-04  -170.810720353     0.993E-02
 secdiag> predicted and actual gradient components,=   -0.2776391170E-01   -0.2775975750E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334021816       0.9929483773E-02   0.3853297832E-03   0.1172847715E-02 after     12 steps, step: 0.0004544571
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3340        -7.3341     -0.314295656381E-04  0.240954933872E-04  -170.810720353     0.846E-02
 secdiag> predicted and actual gradient components,=   -0.2776252951E-01   -0.2775837875E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334043950       0.8460893940E-02   0.3017930060E-03   0.6871216263E-03 after     13 steps, step: 0.0005815357
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3341        -7.3341     -0.314287760546E-04  0.240946851022E-04  -170.810720353     0.775E-02
 secdiag> predicted and actual gradient components,=   -0.2776173058E-01   -0.2775758109E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334062671       0.7754349722E-02   0.2552652868E-03   0.5570575224E-03 after     14 steps, step: 0.0005468092
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3341        -7.3341     -0.314284554577E-04  0.240943533925E-04  -170.810720353     0.610E-02
 secdiag> predicted and actual gradient components,=   -0.2776140443E-01   -0.2775725482E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334073837       0.6096827032E-02   0.1522465715E-03   0.4075114697E-03 after     15 steps, step: 0.0005142859
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3341        -7.3341     -0.314289883931E-04  0.240948853332E-04  -170.810720353     0.657E-02
 secdiag> predicted and actual gradient components,=   -0.2776193686E-01   -0.2775778695E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334074837       0.6565907150E-02   0.1362879734E-04   0.1658753481E-03 after     16 steps, step: 0.0002131418
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3341        -7.3341     -0.314288785717E-04  0.240947733232E-04  -170.810720353     0.140E-02
 secdiag> predicted and actual gradient components,=   -0.2776182595E-01   -0.2775767592E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334077060       0.1396796291E-02   0.3032151707E-04   0.4395031027E-04 after     17 steps, step: 0.0001204689
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3341        -7.3341     -0.314288701588E-04  0.240947646262E-04  -170.810720353     0.107E-02
 secdiag> predicted and actual gradient components,=   -0.2776181739E-01   -0.2775766728E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334077275       0.1072580273E-02   0.2933216945E-05   0.3325473312E-04 after     18 steps, step: 0.0000214243
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3341        -7.3341     -0.314288172376E-04  0.240947112502E-04  -170.810720353     0.911E-03
 secdiag> predicted and actual gradient components,=   -0.2776176424E-01   -0.2775761410E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334077679       0.9109421156E-03   0.5508922917E-05   0.8442139701E-05 after     19 steps, step: 0.0000671588
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3341        -7.3341     -0.314286542960E-04  0.240945484506E-04  -170.810720353     0.254E-02
 secdiag> predicted and actual gradient components,=   -0.2776160137E-01   -0.2775745086E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334077568       0.2537980639E-02   0.1524884322E-05   0.3984038680E-05 after     20 steps, step: 0.0000581037
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3341        -7.3341     -0.314287109120E-04  0.240946047541E-04  -170.810720353     0.575E-03
 secdiag> predicted and actual gradient components,=   -0.2776165783E-01   -0.2775750757E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334077844       0.5753803548E-03   0.3774338415E-05   0.2249454151E-05 after     21 steps, step: 0.0000242783
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.3341        -7.3341        -7.3341     -0.314286793639E-04  0.240945732060E-04  -170.810720353     0.400E-03
 secdiag> predicted and actual gradient components,=   -0.2776162628E-01   -0.2775747601E-01
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.334077887       0.3997097053E-03   0.5800983097E-06   0.4354436703E-05 after     22 steps, step: 0.0000107668
 xmylbfgs> Smallest eigenvalue converged in   22 steps. Eigenvalue=     -7.3340779 RMS force=      0.0003997 % changes=    0.58010E-06    0.43544E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0008394371
 beig> Overlap with previous vector=      0.9993183
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.277575E-01   -0.733408E+01 -0.378467E-02  0.110000E+00    0.652797E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.81066759834706659        0.1458659534E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -170.81066987234541443        0.9839070075E-03 after      1 steps, step:  0.55237E-01
 mylbfgs> Energy and RMS force=    -170.81066360048268393        0.3570361325E-02 after      2 steps, step:  0.49084E-01
 mylbfgs> Energy and RMS force=    -170.81067018951421232        0.3997326460E-03 after      3 steps, step:  0.48769E-01
 mylbfgs> Energy and RMS force=    -170.81067023081715206        0.2997591018E-03 after      4 steps, step:  0.20107E-02
 mylbfgs> Energy and RMS force=    -170.81067025808741278        0.1228834950E-03 after      5 steps, step:  0.15026E-02
 mylbfgs> Energy and RMS force=    -170.81067027127679125        0.6646519421E-04 after      6 steps, step:  0.25324E-02
 mylbfgs> Energy and RMS force=    -170.81067027374905365        0.5638530826E-04 after      7 steps, step:  0.10020E-02
 mylbfgs> Energy and RMS force=    -170.81067027526913193        0.3461099451E-04 after      8 steps, step:  0.77335E-03
 mylbfgs> Energy and RMS force=    -170.81067027590535190        0.2961973226E-04 after      9 steps, step:  0.31653E-03
 mylbfgs> Energy and RMS force=    -170.81067027638064815        0.2322350544E-04 after     10 steps, step:  0.35948E-03
 mylbfgs> Energy and RMS force=    -170.81067027665358182        0.1506324991E-04 after     11 steps, step:  0.30296E-03
 mylbfgs> Energy and RMS force=    -170.81067027676382963        0.8688871440E-05 after     12 steps, step:  0.16360E-03
 mylbfgs> Energy and RMS force=    -170.81067027679847570        0.5440214726E-05 after     13 steps, step:  0.71364E-04
 mylbfgs> Energy and RMS force=    -170.81067027681862669        0.4912809797E-05 after     14 steps, step:  0.63152E-04
 mylbfgs> Energy and RMS force=    -170.81067027684389359        0.6271607488E-05 after     15 steps, step:  0.12464E-03
 mylbfgs> Energy and RMS force=    -170.81067027687655013        0.8097924061E-05 after     16 steps, step:  0.20152E-03
 mylbfgs> Energy and RMS force=    -170.81067027693737259        0.1117545738E-04 after     17 steps, step:  0.41902E-03
 mylbfgs> Energy and RMS force=    -170.81067027705682904        0.1562523515E-04 after     18 steps, step:  0.86416E-03
 mylbfgs> Energy and RMS force=    -170.81067027730085783        0.2290439910E-04 after     19 steps, step:  0.18297E-02
 mylbfgs> Energy and RMS force=    -170.81067027771297262        0.3501473749E-04 after     20 steps, step:  0.32898E-02
 bfgsts> RMS grad=    0.5093972951E-04 subspace grad=    0.3501473749E-04 unscaled EF step length=    0.3784671891E-02

 BFGSTS> Beginning of optimization cycle   17.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2263        -7.2263        -7.2264     -0.401267308803E-05 -0.321367465972E-05  -170.810670278     0.433    
 secdiag> predicted and actual gradient components,=   -0.3994992142E-03   -0.3950266689E-03
 xmylbfgs> Eigenvalue and RMS=    -7.226319506        0.4332048011     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -2.5340        -2.5340        -2.5340     -0.166766403709E-05 -0.866350092110E-06  -170.810670278      9.73    
 secdiag> predicted and actual gradient components,=   -0.4006569725E-03   -0.3993178907E-03
 eigenvalue increased from       -7.2263195058 to       -2.5339863123 decreasing step to      0.01000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2206        -7.2206        -7.2206     -0.401012979978E-05 -0.321045413898E-05  -170.810670278     0.625    
 secdiag> predicted and actual gradient components,=   -0.3998378304E-03   -0.3956351722E-03
 xmylbfgs> Eigenvalue, RMS, % change=   -7.220555514       0.6250655467       0.7982754095E-01 after      1 steps, step: 0.0100000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2381        -7.2381        -7.2381     -0.401863030675E-05 -0.321947715065E-05  -170.810670278     0.854E-01
 secdiag> predicted and actual gradient components,=   -0.3995765780E-03   -0.3952454890E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.238079051       0.8542856367E-01   0.2421020416       0.1624677647     after      2 steps, step: 0.0052988390
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2387        -7.2387        -7.2388     -0.401891531965E-05 -0.321982179230E-05  -170.810670278     0.633E-01
 secdiag> predicted and actual gradient components,=   -0.3995467637E-03   -0.3952215805E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.238708779       0.6331633349E-01   0.8699451070E-02   0.2507804311     after      3 steps, step: 0.0008089506
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2399        -7.2398        -7.2399     -0.401940658890E-05 -0.322045437429E-05  -170.810670278     0.277E-01
 secdiag> predicted and actual gradient components,=   -0.3994761073E-03   -0.3951763185E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.239832769       0.2772916313E-01   0.1552507989E-01   0.2422318037E-01 after      4 steps, step: 0.0030459899
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2400        -7.2400        -7.2400     -0.401948807394E-05 -0.322052315482E-05  -170.810670278     0.237E-01
 secdiag> predicted and actual gradient components,=   -0.3994824596E-03   -0.3951887726E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.239982985       0.2369155439E-01   0.2074815677E-02   0.1759957346E-01 after      5 steps, step: 0.0011846498
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2401        -7.2400        -7.2401     -0.401951368190E-05 -0.322054410162E-05  -170.810670278     0.205E-01
 secdiag> predicted and actual gradient components,=   -0.3994847901E-03   -0.3952016963E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240029592       0.2051995282E-01   0.6437462287E-03   0.2718548550E-02 after      6 steps, step: 0.0008783024
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2401        -7.2401        -7.2401     -0.401953812457E-05 -0.322054816593E-05  -170.810670278     0.911E-02
 secdiag> predicted and actual gradient components,=   -0.3994949793E-03   -0.3952096621E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240058083       0.9110199995E-02   0.3935082929E-03   0.1037251988E-02 after      7 steps, step: 0.0002306646
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2401        -7.2401        -7.2401     -0.401954662266E-05 -0.322055481661E-05  -170.810670278     0.798E-02
 secdiag> predicted and actual gradient components,=   -0.3994959030E-03   -0.3952106865E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240073218       0.7979789075E-02   0.2090453436E-03   0.6025528139E-03 after      8 steps, step: 0.0002350547
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2401        -7.2401        -7.2402     -0.401955014695E-05 -0.322057400126E-05  -170.810670278     0.980E-02
 secdiag> predicted and actual gradient components,=   -0.3994880728E-03   -0.3952075050E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240095989       0.9800901847E-02   0.3145218680E-03   0.5235665541E-03 after      9 steps, step: 0.0005222634
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2401        -7.2401        -7.2402     -0.401952178208E-05 -0.322062462033E-05  -170.810670278     0.157E-01
 secdiag> predicted and actual gradient components,=   -0.3994485809E-03   -0.3951745455E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240118358       0.1567809249E-01   0.3089466182E-03   0.6234675146E-03 after     10 steps, step: 0.0009097144
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2402        -7.2401        -7.2402     -0.401951200502E-05 -0.322065309888E-05  -170.810670278     0.620E-02
 secdiag> predicted and actual gradient components,=   -0.3994294531E-03   -0.3951640984E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240136974       0.6196786978E-02   0.2571252020E-03   0.5660710259E-03 after     11 steps, step: 0.0005714382
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2402        -7.2401        -7.2402     -0.401950686069E-05 -0.322066381386E-05  -170.810670278     0.339E-02
 secdiag> predicted and actual gradient components,=   -0.3994215234E-03   -0.3951581907E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240142623       0.3389443030E-02   0.7803063871E-04   0.3351556401E-03 after     12 steps, step: 0.0001534363
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2402        -7.2401        -7.2402     -0.401950225637E-05 -0.322067114666E-05  -170.810670278     0.281E-02
 secdiag> predicted and actual gradient components,=   -0.3994155549E-03   -0.3951534208E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240145366       0.2813498627E-02   0.3788060413E-04   0.1159112133E-03 after     13 steps, step: 0.0001959189
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2402        -7.2401        -7.2402     -0.401950703122E-05 -0.322066713920E-05  -170.810670278     0.405E-02
 secdiag> predicted and actual gradient components,=   -0.3994199460E-03   -0.3951582190E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240146105       0.4053175689E-02   0.1020798969E-04   0.4808858995E-04 after     14 steps, step: 0.0001383147
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2402        -7.2401        -7.2402     -0.401950612172E-05 -0.322066884451E-05  -170.810670278     0.129E-02
 secdiag> predicted and actual gradient components,=   -0.3994186386E-03   -0.3951565055E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240146918       0.1289823589E-02   0.1122815768E-04   0.2143614622E-04 after     15 steps, step: 0.0000337754
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2402        -7.2401        -7.2402     -0.401950700279E-05 -0.322066810554E-05  -170.810670278     0.720E-03
 secdiag> predicted and actual gradient components,=   -0.3994194486E-03   -0.3951570949E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240147104       0.7199816053E-03   0.2571324188E-05   0.1379948158E-04 after     16 steps, step: 0.0000246032
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2402        -7.2401        -7.2402     -0.401950686069E-05 -0.322066836134E-05  -170.810670278     0.586E-03
 secdiag> predicted and actual gradient components,=   -0.3994192497E-03   -0.3951566991E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240147211       0.5857592152E-03   0.1478312730E-05   0.4049636880E-05 after     17 steps, step: 0.0000285481
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2402        -7.2401        -7.2402     -0.401950541118E-05 -0.322066983927E-05  -170.810670278     0.834E-03
 secdiag> predicted and actual gradient components,=   -0.3994177860E-03   -0.3951551692E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240147259       0.8340294580E-03   0.6646634500E-06   0.2142976171E-05 after     18 steps, step: 0.0000323626
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -7.2402        -7.2401        -7.2402     -0.401950453011E-05 -0.322067086245E-05  -170.810670278     0.305E-03
 secdiag> predicted and actual gradient components,=   -0.3994168338E-03   -0.3951540761E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -7.240147290       0.3046389854E-03   0.4317041885E-06   0.1096367636E-05 after     19 steps, step: 0.0000106155
 xmylbfgs> Smallest eigenvalue converged in   19 steps. Eigenvalue=     -7.2401473 RMS force=      0.0003046 % changes=    0.43170E-06    0.10964E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0016894063
 beig> Overlap with previous vector=      0.9999584
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.395154E-03   -0.724015E+01 -0.545782E-04  0.121000E+00    0.886854E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.81067026692903710        0.3500089530E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -170.81067026795832930        0.1650077053E-04 after      1 steps, step:  0.75049E-02
 mylbfgs> Energy and RMS force=    -170.81067026801699171        0.1489712064E-04 after      2 steps, step:  0.45458E-03
 mylbfgs> Energy and RMS force=    -170.81067026807795628        0.4409457493E-05 after      3 steps, step:  0.48371E-03
 mylbfgs> Energy and RMS force=    -170.81067026808793230        0.3050570108E-05 after      4 steps, step:  0.40580E-03
 mylbfgs> Energy and RMS force=    -170.81067026809142817        0.1922348412E-05 after      5 steps, step:  0.71474E-04
 mylbfgs> Energy and RMS force=    -170.81067026809256504        0.8712089547E-06 after      6 steps, step:  0.38497E-04
 mylbfgs> Diagonal inverse Hessian elements are now         0.0089634793
 mylbfgs> Final energy is   -170.81067026809257    
 bfgsts> RMS grad=    0.9090811176E-06 subspace grad=    0.8712089547E-06 unscaled EF step length=    0.5457818178E-04
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.4029124938E-05   -0.3230291270E-05
 Converged to TS (number of iterations):         17
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -12.427        -12.427        -12.427     -0.212946157279E-02  0.211703465322E-02  -171.136405550      3.86    
 secdiag> predicted and actual gradient components,=    -2.123248113        -2.123261320    
 xmylbfgs> Eigenvalue and RMS=    -12.42683842         3.860389583     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -13.455        -13.455        -13.455     -0.213279500883E-02  0.211934022713E-02  -171.136405550      4.93    
 secdiag> predicted and actual gradient components,=    -2.126067618        -2.126082493    
 xmylbfgs> Eigenvalue, RMS, % change=   -13.45469250        4.927343892        7.639372521     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -14.619        -14.619        -14.619     -0.214466939747E-02  0.213005049861E-02  -171.136405550      2.07    
 secdiag> predicted and actual gradient components,=    -2.137359948        -2.137375267    
 xmylbfgs> Eigenvalue, RMS, % changes=   -14.61880871        2.069379415        7.963140039        14.99417863     after      2 steps, step: 0.0333412277
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -15.248        -15.248        -15.248     -0.215387797400E-02  0.213862961309E-02  -171.136405550      1.61    
 secdiag> predicted and actual gradient components,=    -2.146253794        -2.146269620    
 xmylbfgs> Eigenvalue, RMS, % changes=   -15.24826894        1.608898083        4.128076623        11.76249214     after      3 steps, step: 0.0434641576
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -15.882        -15.882        -15.882     -0.216106263576E-02  0.214518069035E-02  -171.136405550      1.59    
 secdiag> predicted and actual gradient components,=    -2.153121663        -2.153138264    
 xmylbfgs> Eigenvalue, RMS, % changes=   -15.88184976        1.594861190        3.989338988        7.952732641     after      4 steps, step: 0.0720761434
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.178        -16.178        -16.178     -0.216411845247E-02  0.214794025399E-02  -171.136405550      1.34    
 secdiag> predicted and actual gradient components,=    -2.156029353        -2.156046996    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.17809951        1.336441184        1.831177662        5.747464766     after      5 steps, step: 0.0751987890
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.203        -16.203        -16.203     -0.216613975749E-02  0.214993655979E-02  -171.136405550      1.26    
 secdiag> predicted and actual gradient components,=    -2.158038159        -2.158056549    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.20309570        1.255053577       0.1542679786        1.982620720     after      6 steps, step: 0.0283814911
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.275        -16.275        -16.275     -0.216551802191E-02  0.214924315782E-02  -171.136405550     0.199    
 secdiag> predicted and actual gradient components,=    -2.157380590        -2.157398534    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.27476341       0.1985702521       0.4403610203       0.5939496628     after      7 steps, step: 0.0182799022
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.278        -16.278        -16.278     -0.216570972310E-02  0.214943176596E-02  -171.136405550     0.124    
 secdiag> predicted and actual gradient components,=    -2.157570745        -2.157588678    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.27785626       0.1238323313       0.1900032650E-01   0.4592776768     after      8 steps, step: 0.0020140015
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.281        -16.281        -16.281     -0.216684571666E-02  0.215056435030E-02  -171.136405550     0.108    
 secdiag> predicted and actual gradient components,=    -2.158705033        -2.158722993    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28126507       0.1081774202       0.2093705171E-01   0.3993340010E-01 after      9 steps, step: 0.0044486218
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.284        -16.284        -16.284     -0.216894004549E-02  0.215265615637E-02  -171.136405550     0.917E-01
 secdiag> predicted and actual gradient components,=    -2.160798101        -2.160816125    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28378744       0.9168732452E-01   0.1549004125E-01   0.3642384980E-01 after     10 steps, step: 0.0042750101
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.285        -16.284        -16.285     -0.217373142922E-02  0.215744683359E-02  -171.136405550     0.184    
 secdiag> predicted and actual gradient components,=    -2.165589131        -2.165607274    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28449326       0.1841946151       0.4334343794E-02   0.1982371366E-01 after     11 steps, step: 0.0082117706
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.286        -16.286        -16.286     -0.217430284377E-02  0.215801658626E-02  -171.136405550     0.652E-01
 secdiag> predicted and actual gradient components,=    -2.166159715        -2.166177860    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28615507       0.6518198311E-01   0.1020378222E-01   0.1453768375E-01 after     12 steps, step: 0.0022739924
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.286        -16.287     -0.217366644600E-02  0.215737993722E-02  -171.136405550     0.211E-01
 secdiag> predicted and actual gradient components,=    -2.165523192        -2.165541322    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28640647       0.2108891654E-01   0.1543640284E-02   0.1174726500E-01 after     13 steps, step: 0.0013738159
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.286        -16.287     -0.217379675729E-02  0.215751018951E-02  -171.136405550     0.166E-01
 secdiag> predicted and actual gradient components,=    -2.165653473        -2.165671605    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28646561       0.1663079340E-01   0.3631090414E-03   0.1906743721E-02 after     14 steps, step: 0.0003556574
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.287        -16.287     -0.217438685428E-02  0.215810018278E-02  -171.136405550     0.187E-01
 secdiag> predicted and actual gradient components,=    -2.166243519        -2.166261659    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28656923       0.1872382228E-01   0.6362360466E-03   0.9993427778E-03 after     15 steps, step: 0.0012959837
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.287        -16.287     -0.217469213953E-02  0.215840547972E-02  -171.136405550     0.341E-01
 secdiag> predicted and actual gradient components,=    -2.166548810        -2.166566954    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28655748       0.3407893298E-01   0.7214310001E-04   0.5640934056E-03 after     16 steps, step: 0.0009219528
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.287        -16.287     -0.217461978119E-02  0.215833307169E-02  -171.136405550     0.612E-02
 secdiag> predicted and actual gradient components,=    -2.166476426        -2.166494572    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28660712       0.6122095317E-02   0.3048018379E-03   0.2326589578E-03 after     17 steps, step: 0.0003792403
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.287        -16.287     -0.217462517648E-02  0.215833846332E-02  -171.136405550     0.406E-02
 secdiag> predicted and actual gradient components,=    -2.166481820        -2.166499966    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28661095       0.4058938342E-02   0.2347467253E-04   0.3282764389E-03 after     18 steps, step: 0.0000810153
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.287        -16.287     -0.217463973732E-02  0.215835301873E-02  -171.136405550     0.360E-02
 secdiag> predicted and actual gradient components,=    -2.166496378        -2.166514527    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28661624       0.3601032236E-02   0.3248212806E-04   0.5595679296E-04 after     19 steps, step: 0.0002094913
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.287        -16.287     -0.217464413754E-02  0.215835741716E-02  -171.136405550     0.291E-02
 secdiag> predicted and actual gradient components,=    -2.166500777        -2.166518929    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28661800       0.2914192611E-02   0.1082608424E-04   0.4330820878E-04 after     20 steps, step: 0.0001506289
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.287        -16.287     -0.217463151989E-02  0.215834479948E-02  -171.136405550     0.337E-02
 secdiag> predicted and actual gradient components,=    -2.166488160        -2.166506311    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28661808       0.3367198554E-02   0.4782057551E-06   0.1130428994E-04 after     21 steps, step: 0.0000811426
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.287        -16.287     -0.217463525084E-02  0.215834852995E-02  -171.136405550     0.665E-03
 secdiag> predicted and actual gradient components,=    -2.166491890        -2.166510042    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28661856       0.6650970645E-03   0.2948959539E-05   0.3427165280E-05 after     22 steps, step: 0.0000403350
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -16.287        -16.287        -16.287     -0.217463338836E-02  0.215834666744E-02  -171.136405550     0.463E-03
 secdiag> predicted and actual gradient components,=    -2.166490028        -2.166508179    
 xmylbfgs> Eigenvalue, RMS, % changes=   -16.28661860       0.4629728432E-03   0.2570475044E-06   0.3206007036E-05 after     23 steps, step: 0.0000074463
 xmylbfgs> Smallest eigenvalue converged in   23 steps. Eigenvalue=    -16.2866186 RMS force=      0.0004630 % changes=    0.25705E-06    0.32060E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007942511
 beig> Overlap with previous vector=      0.9647641
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.216651E+01   -0.162866E+02 -0.100000E+00  0.909091E-01    0.217124E+00
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -171.01451133849681696        0.6065813268E-01 after      0 steps
 energy increase:    -171.014511338497     to     -170.923117526559     decreasing step to  0.41945263E-02
 mylbfgs> Energy and RMS force=    -171.01606068208147349        0.8623923002E-01 after      1 steps, step:  0.41945E-02
 mylbfgs> Energy and RMS force=    -171.01806593155350811        0.7840910792E-01 after      2 steps, step:  0.47639E-02
 mylbfgs> Energy and RMS force=    -171.02282000690331643        0.1061151554     after      3 steps, step:  0.23193E-01
 energy increase:    -171.022820006903     to     -171.020249989062     decreasing step to  0.15563206E-02
 mylbfgs> Energy and RMS force=    -171.02344056195514099        0.8062013308E-01 after      4 steps, step:  0.15563E-02
 mylbfgs> Energy and RMS force=    -171.02468769860968223        0.3572315164E-01 after      5 steps, step:  0.41830E-02
 mylbfgs> Energy and RMS force=    -171.02501552652802275        0.3396135776E-01 after      6 steps, step:  0.18857E-02
 mylbfgs> Energy and RMS force=    -171.02568816667823626        0.2873142929E-01 after      7 steps, step:  0.51191E-02
 energy increase:    -171.025688166678     to     -171.025226912756     decreasing step to  0.61561712E-03
 mylbfgs> Energy and RMS force=    -171.02576787153898863        0.2461396458E-01 after      8 steps, step:  0.61562E-03
 mylbfgs> Energy and RMS force=    -171.02604447426438128        0.1498440934E-01 after      9 steps, step:  0.38341E-02
 mylbfgs> Energy and RMS force=    -171.02613591672854909        0.8963051501E-02 after     10 steps, step:  0.15640E-02
 mylbfgs> Energy and RMS force=    -171.02611870025768326        0.2342968327E-01 after     11 steps, step:  0.10922E-02
 mylbfgs> Energy and RMS force=    -171.02616270907179796        0.3616559831E-02 after     12 steps, step:  0.53724E-03
 mylbfgs> Energy and RMS force=    -171.02616506284851994        0.2878718695E-02 after     13 steps, step:  0.84443E-04
 mylbfgs> Energy and RMS force=    -171.02617087637020177        0.1234584710E-02 after     14 steps, step:  0.38637E-03
 mylbfgs> Energy and RMS force=    -171.02617042545611525        0.3110023763E-02 after     15 steps, step:  0.13455E-03
 mylbfgs> Energy and RMS force=    -171.02617128169254102        0.4622081595E-03 after     16 steps, step:  0.58257E-04
 mylbfgs> Energy and RMS force=    -171.02617132197468663        0.3005068087E-03 after     17 steps, step:  0.16207E-04
 mylbfgs> Energy and RMS force=    -171.02617137853437157        0.2269013872E-03 after     18 steps, step:  0.32946E-04
 mylbfgs> Energy and RMS force=    -171.02617140537898877        0.1835095119E-03 after     19 steps, step:  0.22630E-04
 mylbfgs> Energy and RMS force=    -171.02617139881763819        0.5338516278E-03 after     20 steps, step:  0.37476E-04
 bfgsts> RMS grad=    0.2227447983E-01 subspace grad=    0.5338516278E-03 unscaled EF step length=    0.1307497105    

 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -20.929        -20.929        -20.929     -0.248222669654E-03  0.227293357938E-03  -171.026171399      2.03    
 secdiag> predicted and actual gradient components,=   -0.2377580138       -0.2377580860    
 xmylbfgs> Eigenvalue and RMS=    -20.92921861         2.026986253     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -18.928        -18.928        -18.928     -0.246045148089E-03  0.227117028857E-03  -171.026171399      7.35    
 secdiag> predicted and actual gradient components,=   -0.2365810885       -0.2365844337    
 xmylbfgs> Eigenvalue, RMS, % change=   -18.92802442        7.351341014        10.57265223     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.318        -21.318        -21.318     -0.248276261630E-03  0.226958073455E-03  -171.026171399     0.718    
 secdiag> predicted and actual gradient components,=   -0.2376171675       -0.2376184607    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.31809362       0.7178126780        11.21145841        1.824154695     after      2 steps, step: 0.0681596046
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.361        -21.361        -21.361     -0.248258518582E-03  0.226897186167E-03  -171.026171399     0.511    
 secdiag> predicted and actual gradient components,=   -0.2375778524       -0.2375792742    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.36123772       0.5111758770       0.2019738008        11.39078801     after      3 steps, step: 0.0070297742
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.436        -21.435        -21.436     -0.248034594250E-03  0.226599057072E-03  -171.026171399     0.396    
 secdiag> predicted and actual gradient components,=   -0.2373168257       -0.2373186561    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.43544224       0.3957186033       0.3461767375       0.5474513520     after      4 steps, step: 0.0267141095
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.434        -21.434        -21.434     -0.247893409608E-03  0.226459251593E-03  -171.026171399     0.779    
 secdiag> predicted and actual gradient components,=   -0.2371763306       -0.2371782799    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.43406319       0.7788179590       0.6433896502E-02   0.3397651136     after      5 steps, step: 0.0164819245
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.457        -21.457        -21.457     -0.247932537718E-03  0.226475182245E-03  -171.026171399     0.221    
 secdiag> predicted and actual gradient components,=   -0.2372038600       -0.2372057522    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.45726050       0.2207392657       0.1081093768       0.1016824359     after      6 steps, step: 0.0055048510
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.462        -21.462        -21.462     -0.247919477260E-03  0.226457475520E-03  -171.026171399     0.127    
 secdiag> predicted and actual gradient components,=   -0.2371884764       -0.2371903346    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.46190654       0.1274143389       0.2164781907E-01   0.1297337925     after      7 steps, step: 0.0029936938
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.466        -21.466        -21.467     -0.247874428027E-03  0.226407933553E-03  -171.026171399     0.111    
 secdiag> predicted and actual gradient components,=   -0.2371411808       -0.2371430046    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.46639915       0.1105015951       0.2092858917E-01   0.4257187765E-01 after      8 steps, step: 0.0061957107
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.469        -21.469        -21.469     -0.247841859846E-03  0.226372820151E-03  -171.026171399     0.840E-01
 secdiag> predicted and actual gradient components,=   -0.2371073400       -0.2371091756    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.46894419       0.8397233460E-01   0.1185452575E-01   0.3278063393E-01 after      9 steps, step: 0.0049091546
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.469        -21.469        -21.469     -0.247803178354E-03  0.226333954402E-03  -171.026171399     0.176    
 secdiag> predicted and actual gradient components,=   -0.2370685664       -0.2370704629    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.46912834       0.1758801429       0.8577374592E-03   0.1271216153E-01 after     10 steps, step: 0.0056523729
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.470        -21.471     -0.247812428853E-03  0.226341914640E-03  -171.026171399     0.341E-01
 secdiag> predicted and actual gradient components,=   -0.2370771717       -0.2370790490    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47041863       0.3412975084E-01   0.6009624005E-02   0.6867309917E-02 after     11 steps, step: 0.0013609727
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.471        -21.471     -0.247815169104E-03  0.226344525089E-03  -171.026171399     0.212E-01
 secdiag> predicted and actual gradient components,=   -0.2370798471       -0.2370817263    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47054853       0.2124450671E-01   0.6049863109E-03   0.6614573958E-02 after     12 steps, step: 0.0005607315
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.471        -21.471     -0.247812022366E-03  0.226341261026E-03  -171.026171399     0.147E-01
 secdiag> predicted and actual gradient components,=   -0.2370766417       -0.2370785291    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47066583       0.1470440982E-01   0.5463532203E-03   0.1151336226E-02 after     13 steps, step: 0.0011196525
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.471        -21.471     -0.247810504590E-03  0.226339761269E-03  -171.026171399     0.339E-01
 secdiag> predicted and actual gradient components,=   -0.2370751329       -0.2370770289    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47064783       0.3389724260E-01   0.8382524328E-04   0.4625284350E-03 after     14 steps, step: 0.0007274331
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.471        -21.471     -0.247809648386E-03  0.226338854475E-03  -171.026171399     0.501E-02
 secdiag> predicted and actual gradient components,=   -0.2370742514       -0.2370761437    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47069837       0.5012280398E-02   0.2353654491E-03   0.1515404031E-03 after     15 steps, step: 0.0003165910
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.471        -21.471     -0.247809076626E-03  0.226338279901E-03  -171.026171399     0.322E-02
 secdiag> predicted and actual gradient components,=   -0.2370736783       -0.2370755702    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47070119       0.3220662035E-02   0.1314034347E-04   0.2485057616E-03 after     16 steps, step: 0.0000778893
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.471        -21.471     -0.247807986909E-03  0.226337187286E-03  -171.026171399     0.186E-02
 secdiag> predicted and actual gradient components,=   -0.2370725871       -0.2370744790    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47070407       0.1859300303E-02   0.1341818368E-04   0.2655852539E-04 after     17 steps, step: 0.0001550395
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.471        -21.471     -0.247807474068E-03  0.226336673990E-03  -171.026171399     0.214E-02
 secdiag> predicted and actual gradient components,=   -0.2370720740       -0.2370739670    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47070455       0.2136118540E-02   0.2250113619E-05   0.1566829700E-04 after     18 steps, step: 0.0000853737
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.471        -21.471     -0.247807505559E-03  0.226336705367E-03  -171.026171399     0.135E-02
 secdiag> predicted and actual gradient components,=   -0.2370721055       -0.2370739981    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47070470       0.1350642256E-02   0.6969015836E-06   0.2947015187E-05 after     19 steps, step: 0.0000352568
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.471        -21.471        -21.471     -0.247807569536E-03  0.226336769259E-03  -171.026171399     0.364E-03
 secdiag> predicted and actual gradient components,=   -0.2370721694       -0.2370740621    
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.47070479       0.3639188376E-03   0.4098483629E-06   0.1106749944E-05 after     20 steps, step: 0.0000187522
 xmylbfgs> Smallest eigenvalue converged in   20 steps. Eigenvalue=    -21.4707048 RMS force=      0.0003639 % changes=    0.40985E-06    0.11067E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0007991007
 beig> Overlap with previous vector=      0.9970827
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1   -0.237074E+00   -0.214707E+02 -0.110404E-01  0.100000E+00    0.160037E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -171.02486439218719738        0.2054260737E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -171.02487225689213801        0.1002645149E-02 after      1 steps, step:  0.10354E-02
 mylbfgs> Energy and RMS force=    -171.02487106079510681        0.3084854850E-02 after      2 steps, step:  0.33028E-03
 mylbfgs> Energy and RMS force=    -171.02487282877498842        0.9871841326E-03 after      3 steps, step:  0.16470E-03
 mylbfgs> Energy and RMS force=    -171.02487293434401749        0.3390513618E-03 after      4 steps, step:  0.43362E-04
 mylbfgs> Energy and RMS force=    -171.02487295720916904        0.1744301488E-03 after      5 steps, step:  0.14895E-04
 mylbfgs> Energy and RMS force=    -171.02487297203830963        0.1443069485E-03 after      6 steps, step:  0.13772E-04
 mylbfgs> Energy and RMS force=    -171.02487297899608620        0.3094035736E-03 after      7 steps, step:  0.25782E-04
 mylbfgs> Energy and RMS force=    -171.02487298714365238        0.6409279557E-04 after      8 steps, step:  0.64137E-05
 mylbfgs> Energy and RMS force=    -171.02487298785106873        0.2901120189E-04 after      9 steps, step:  0.34875E-05
 mylbfgs> Energy and RMS force=    -171.02487298820381056        0.2107372721E-04 after     10 steps, step:  0.16181E-05
 mylbfgs> Energy and RMS force=    -171.02487298864954823        0.1651162837E-04 after     11 steps, step:  0.34149E-05
 mylbfgs> Energy and RMS force=    -171.02487298882761024        0.2859890040E-04 after     12 steps, step:  0.35222E-05
 mylbfgs> Energy and RMS force=    -171.02487298897034407        0.1471763308E-04 after     13 steps, step:  0.23710E-05
 mylbfgs> Energy and RMS force=    -171.02487298901988311        0.7926905452E-05 after     14 steps, step:  0.62794E-06
 mylbfgs> Energy and RMS force=    -171.02487298904969748        0.6555536546E-05 after     15 steps, step:  0.72551E-06
 mylbfgs> Energy and RMS force=    -171.02487298907621494        0.8313575175E-05 after     16 steps, step:  0.12389E-05
 mylbfgs> Energy and RMS force=    -171.02487298908962998        0.3738172222E-05 after     17 steps, step:  0.68885E-06
 mylbfgs> Energy and RMS force=    -171.02487298909269953        0.1954688329E-05 after     18 steps, step:  0.15472E-06
 mylbfgs> Energy and RMS force=    -171.02487298909466062        0.1746653616E-05 after     19 steps, step:  0.15654E-06
 mylbfgs> Energy and RMS force=    -171.02487298909733227        0.2096412912E-05 after     20 steps, step:  0.31487E-06
 bfgsts> RMS grad=    0.5849576059E-04 subspace grad=    0.2096412912E-05 unscaled EF step length=    0.1104039981E-01

 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.547        -21.547        -21.547     -0.101494503895E-04 -0.113973355838E-04  -171.024872989     0.174    
 secdiag> predicted and actual gradient components,=    0.6239425971E-03    0.6241625853E-03
 xmylbfgs> Eigenvalue and RMS=    -21.54669063        0.1743680354     after      0 steps
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -17.928        -17.927        -17.928     -0.833913634324E-05 -0.958841883403E-05  -171.024872989      8.53    
 secdiag> predicted and actual gradient components,=    0.6246412454E-03    0.6208835755E-03
 xmylbfgs> Eigenvalue, RMS, % change=   -17.92746270        8.529078450        20.18817716     after      1 steps, step: 0.1000000000
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.550        -21.550        -21.550     -0.101509446608E-04 -0.113990463717E-04  -171.024872989     0.488E-01
 secdiag> predicted and actual gradient components,=    0.6240508554E-03    0.6241556664E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.54989569       0.4880628289E-01    16.80951518       0.1487272507E-01 after      2 steps, step: 0.0967358268
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.550        -21.550        -21.550     -0.101510708248E-04 -0.113992294644E-04  -171.024872989     0.368E-01
 secdiag> predicted and actual gradient components,=    0.6240793198E-03    0.6241539638E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55020495       0.3678991355E-01   0.1435086529E-02    16.81070903     after      3 steps, step: 0.0008845358
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.550        -21.551     -0.101511813568E-04 -0.113993852153E-04  -171.024872989     0.214E-01
 secdiag> predicted and actual gradient components,=    0.6241019292E-03    0.6241536891E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55047116       0.2142657444E-01   0.1235303008E-02   0.2670371809E-02 after      4 steps, step: 0.0012027469
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.551        -21.551     -0.101512314359E-04 -0.113994538538E-04  -171.024872989     0.181E-01
 secdiag> predicted and actual gradient components,=    0.6241112089E-03    0.6241514264E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55058989       0.1811240326E-01   0.5509178678E-03   0.1786214070E-02 after      5 steps, step: 0.0011034207
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.551        -21.551     -0.101512638651E-04 -0.113994863682E-04  -171.024872989     0.169E-01
 secdiag> predicted and actual gradient components,=    0.6241112516E-03    0.6241509131E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55065482       0.1685541891E-01   0.3012755674E-03   0.8521917754E-03 after      6 steps, step: 0.0011351779
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.551        -21.551     -0.101512835613E-04 -0.113994966284E-04  -171.024872989     0.122E-01
 secdiag> predicted and actual gradient components,=    0.6241065336E-03    0.6241500739E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55068484       0.1218937508E-01   0.1393171446E-03   0.4405922922E-03 after      7 steps, step: 0.0003934324
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.551        -21.551     -0.101512886204E-04 -0.113995030517E-04  -171.024872989     0.460E-02
 secdiag> predicted and actual gradient components,=    0.6241072157E-03    0.6241492010E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55069628       0.4597372590E-02   0.5306674350E-04   0.1923838141E-03 after      8 steps, step: 0.0002187474
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.551        -21.551     -0.101512903825E-04 -0.113995039328E-04  -171.024872989     0.290E-02
 secdiag> predicted and actual gradient components,=    0.6241067751E-03    0.6241490212E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55069896       0.2901012391E-02   0.1244142492E-04   0.6550816183E-04 after      9 steps, step: 0.0001161174
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.551        -21.551     -0.101512908657E-04 -0.113995051265E-04  -171.024872989     0.235E-02
 secdiag> predicted and actual gradient components,=    0.6241071304E-03    0.6241489045E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55070072       0.2346403517E-02   0.8164528807E-05   0.2060595271E-04 after     10 steps, step: 0.0001282450
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.551        -21.551     -0.101512904962E-04 -0.113995058655E-04  -171.024872989     0.259E-02
 secdiag> predicted and actual gradient components,=    0.6241076846E-03    0.6241487429E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55070107       0.2594842373E-02   0.1615693824E-05   0.9780222499E-05 after     11 steps, step: 0.0000941234
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.551        -21.551     -0.101512906099E-04 -0.113995061781E-04  -171.024872989     0.544E-03
 secdiag> predicted and actual gradient components,=    0.6241077841E-03    0.6241488413E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55070143       0.5444978513E-03   0.1704761320E-05   0.3320455117E-05 after     12 steps, step: 0.0000308140
 secdiag> D,D2,D3,dE+,dE-,E,RMS=    -21.551        -21.551        -21.551     -0.101512905530E-04 -0.113995063202E-04  -171.024872989     0.379E-03
 secdiag> predicted and actual gradient components,=    0.6241078836E-03    0.6241488631E-03
 xmylbfgs> Eigenvalue, RMS, % changes=   -21.55070146       0.3794242595E-03   0.1431128924E-06   0.1847874210E-05 after     13 steps, step: 0.0000081169
 xmylbfgs> Smallest eigenvalue converged in   13 steps. Eigenvalue=    -21.5507015 RMS force=      0.0003794 % changes=    0.14311E-06    0.18479E-05
 xmylbfgs> Diagonal inverse Hessian elements are now         0.0009360013
 beig> Overlap with previous vector=      0.9999815
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.624149E-03   -0.215507E+02  0.289619E-04  0.110000E+00    0.900154E-05
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -171.02487298005917182        0.2130886113E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -171.02487298006019500        0.3092480927E-05 after      1 steps, step:  0.47738E-06
 mylbfgs> Energy and RMS force=    -171.02487298006155925        0.5674198829E-06 after      2 steps, step:  0.10259E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0041530751
 mylbfgs> Final energy is   -171.02487298006156    
 bfgsts> RMS grad=    0.5674201177E-06 subspace grad=    0.5674198829E-06 unscaled EF step length=    0.2896188153E-04
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1016032633E-04   -0.1140854209E-04
 Converged to TS (number of iterations):          3
 DNEB run yielded 5 true transition state(s) time=      0.39
 Energies:
  -170.27600220187159     
  -168.98132914765060     
  -168.59484732706943     
  -170.81067026809257     
  -171.02487298006156     
 tryconnect> Resetting DNEB convergence RMS condition to     0.1000000000E-02

 >>>>>  Path run for ts 1 ...
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.646905E+01  0.100000E+00  0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> a, b, c, d=     0.000000000        0.1000000000        0.3819660113E-01    0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.280811651532        -170.288645614612       -0.126434127407435E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.288645614621        -170.295309554585       -0.193073527137528E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.295309554592        -170.300100408808       -0.240982069363724E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.300100408812        -170.303310247329       -0.273080454572892E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.303310247332        -170.305386927628       -0.293847257565290E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.305386927630        -170.306705301925       -0.307031000537279E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.306705301927        -170.307533297783       -0.315310959110491E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.307533297783        -170.308050033424       -0.320478315523189E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.308050033424        -170.308371297517       -0.323690956457483E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.308371297518        -170.308570574905       -0.325683730338824E-01
 path> golden section + pushoff, energy, delta, step:     -170.308570574905       -0.325683730338824E-01    0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.30863226689263001        0.7009522398E-01 after      0 steps
 energy increase:    -170.308632266893     to     -170.248402062223     decreasing step to  0.56012081E-02
 mylbfgs> Energy and RMS force=    -170.31182494380931303        0.9203751345E-01 after      1 steps, step:  0.56012E-02
 mylbfgs> Energy and RMS force=    -170.32056066950642048        0.1793960274     after      2 steps, step:  0.16766E-01
 mylbfgs> Energy and RMS force=    -170.36952093403544950        0.5772587915     after      3 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.40244797245296127        0.9127080814     after      4 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.44820994622534727        0.8927280718     after      5 steps, step:  0.35862E-01
 mylbfgs> Energy and RMS force=    -170.60334680550454323        0.6444310064     after      6 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.63741167070548954        0.7345655929     after      7 steps, step:  0.69015E-01
 mylbfgs> Energy and RMS force=    -170.71502373574347189        0.2127573721     after      8 steps, step:  0.22636E-01
 mylbfgs> Energy and RMS force=    -170.72535827267583386        0.1515602614     after      9 steps, step:  0.98715E-02
 mylbfgs> Energy and RMS force=    -170.74323274167008435        0.1642733880     after     10 steps, step:  0.32256E-01
 mylbfgs> Energy and RMS force=    -170.75470027503871506        0.1726342457     after     11 steps, step:  0.25275E-01
 mylbfgs> Energy and RMS force=    -170.76229096104259497        0.1487875830     after     12 steps, step:  0.24691E-01
 mylbfgs> Energy and RMS force=    -170.76742533787938783        0.8537286496E-01 after     13 steps, step:  0.95035E-02
 mylbfgs> Energy and RMS force=    -170.77196933482409236        0.6398107190E-01 after     14 steps, step:  0.12453E-01
 mylbfgs> Energy and RMS force=    -170.77510914106389350        0.7928296934E-01 after     15 steps, step:  0.14312E-01
 mylbfgs> Energy and RMS force=    -170.77659821913013616        0.8101947718E-01 after     16 steps, step:  0.14805E-01
 mylbfgs> Energy and RMS force=    -170.77776769069680540        0.3012831720E-01 after     17 steps, step:  0.31884E-02
 mylbfgs> Energy and RMS force=    -170.77818510691102460        0.2382236274E-01 after     18 steps, step:  0.23371E-02
 mylbfgs> Energy and RMS force=    -170.77860177247603701        0.2267741075E-01 after     19 steps, step:  0.34456E-02
 mylbfgs> Energy and RMS force=    -170.77853302966872207        0.5992165126E-01 after     20 steps, step:  0.55348E-02
 mylbfgs> Energy and RMS force=    -170.77895612322916463        0.1004899747E-01 after     21 steps, step:  0.14410E-02
 mylbfgs> Energy and RMS force=    -170.77898571509302883        0.6303255769E-02 after     22 steps, step:  0.55478E-03
 mylbfgs> Energy and RMS force=    -170.77901582649869283        0.4691360216E-02 after     23 steps, step:  0.98819E-03
 mylbfgs> Energy and RMS force=    -170.77902292560224851        0.7904957149E-02 after     24 steps, step:  0.73375E-03
 mylbfgs> Energy and RMS force=    -170.77903180729924770        0.1710793754E-02 after     25 steps, step:  0.23232E-03
 mylbfgs> Energy and RMS force=    -170.77903282804490459        0.1107585850E-02 after     26 steps, step:  0.11529E-03
 mylbfgs> Energy and RMS force=    -170.77903367432810455        0.8498086430E-03 after     27 steps, step:  0.12515E-03
 mylbfgs> Energy and RMS force=    -170.77903377000782825        0.1846895450E-02 after     28 steps, step:  0.14641E-03
 mylbfgs> Energy and RMS force=    -170.77903415859600500        0.3323499770E-03 after     29 steps, step:  0.46515E-04
 mylbfgs> Energy and RMS force=    -170.77903418489123055        0.2136632399E-03 after     30 steps, step:  0.16205E-04
 mylbfgs> Energy and RMS force=    -170.77903421939970485        0.1946943113E-03 after     31 steps, step:  0.22926E-04
 mylbfgs> Energy and RMS force=    -170.77903425989921971        0.3819376878E-03 after     32 steps, step:  0.51379E-04
 mylbfgs> Energy and RMS force=    -170.77903428551562115        0.1480879557E-03 after     33 steps, step:  0.30850E-04
 mylbfgs> Energy and RMS force=    -170.77903429249514033        0.7340068823E-04 after     34 steps, step:  0.88408E-05
 mylbfgs> Energy and RMS force=    -170.77903429578213945        0.4165600016E-04 after     35 steps, step:  0.84051E-05
 mylbfgs> Energy and RMS force=    -170.77903429668552349        0.5420739998E-04 after     36 steps, step:  0.69973E-05
 mylbfgs> Energy and RMS force=    -170.77903429723230033        0.1631205262E-04 after     37 steps, step:  0.23872E-05
 mylbfgs> Energy and RMS force=    -170.77903429733552798        0.1337445945E-04 after     38 steps, step:  0.97475E-06
 mylbfgs> Energy and RMS force=    -170.77903429748263875        0.1436008867E-04 after     39 steps, step:  0.21118E-05
 mylbfgs> Energy and RMS force=    -170.77903429752967668        0.2966486902E-04 after     40 steps, step:  0.30988E-05
 mylbfgs> Energy and RMS force=    -170.77903429763816234        0.9072493001E-05 after     41 steps, step:  0.56943E-06
 mylbfgs> Energy and RMS force=    -170.77903429766683985        0.6038639086E-05 after     42 steps, step:  0.55692E-06
 mylbfgs> Energy and RMS force=    -170.77903429769290256        0.6718390796E-05 after     43 steps, step:  0.82600E-06
 mylbfgs> Energy and RMS force=    -170.77903429772453592        0.4768664558E-05 after     44 steps, step:  0.12557E-05
 mylbfgs> Energy and RMS force=    -170.77903429772760546        0.7111996049E-05 after     45 steps, step:  0.89148E-06
 mylbfgs> Energy and RMS force=    -170.77903429773380140        0.2665497790E-05 after     46 steps, step:  0.28141E-06
 mylbfgs> Energy and RMS force=    -170.77903429773502353        0.4153710227E-06 after     47 steps, step:  0.19475E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0023762644
 mylbfgs> Final energy is   -170.77903429773502    
 Plus  side of path:                      48 steps. Energy=    -170.7790343       time=       0.01
 golden> a, b, c, d=     0.000000000       -0.1000000000       -0.3819660113E-01   -0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.280539723830        -170.287488190346       -0.114859884743339E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.287488190354        -170.293114286245       -0.171120843729113E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.293114286250        -170.297022784170       -0.210205822981209E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.297022784173        -170.299582140944       -0.235799390728175E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.299582140947        -170.301213453370       -0.252112514988596E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.301213453372        -170.302239253183       -0.262370513114263E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.302239253184        -170.302879629121       -0.268774272495307E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.302879629122        -170.303277768913       -0.272755670410447E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.303277768913        -170.303524717921       -0.275225160489470E-01
 golden> energy at ts, C and D and diff=    -170.276002201872        -170.303524717921        -170.303677674469       -0.276754725977071E-01
 path> golden section - pushoff, energy, delta, step:     -170.303677674469       -0.276754725977071E-01   -0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.30372499181521562        0.6118620064E-01 after      0 steps
 energy increase:    -170.303724991815     to     -170.243027197942     decreasing step to  0.42678763E-02
 mylbfgs> Energy and RMS force=    -170.30564579281153215        0.7518699828E-01 after      1 steps, step:  0.42679E-02
 mylbfgs> Energy and RMS force=    -170.30919245216776403        0.1037287971     after      2 steps, step:  0.84169E-02
 mylbfgs> Energy and RMS force=    -170.32517001380529109        0.2206539724     after      3 steps, step:  0.44666E-01
 mylbfgs> Energy and RMS force=    -170.35596325237705173        0.3511583900     after      4 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.37168883205680459        0.4317534238     after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.40628391590726665        0.3523720437     after      6 steps, step:  0.26046E-01
 mylbfgs> Energy and RMS force=    -170.43543950208623983        0.1921121688     after      7 steps, step:  0.18290E-01
 mylbfgs> Energy and RMS force=    -170.44524766170127350        0.1054558430     after      8 steps, step:  0.26335E-01
 mylbfgs> Energy and RMS force=    -170.44961834722579397        0.5943194936E-01 after      9 steps, step:  0.23024E-01
 mylbfgs> Energy and RMS force=    -170.45057357041977752        0.6972791651E-01 after     10 steps, step:  0.58065E-02
 mylbfgs> Energy and RMS force=    -170.45128610408247027        0.3087235284E-01 after     11 steps, step:  0.31972E-02
 mylbfgs> Energy and RMS force=    -170.45168827054038729        0.2942324266E-01 after     12 steps, step:  0.21358E-02
 mylbfgs> Energy and RMS force=    -170.45232668110381269        0.3786183042E-01 after     13 steps, step:  0.43703E-02
 mylbfgs> Energy and RMS force=    -170.45354509909822127        0.5002357559E-01 after     14 steps, step:  0.94255E-02
 mylbfgs> Energy and RMS force=    -170.45472034951160367        0.9526728893E-01 after     15 steps, step:  0.24402E-01
 mylbfgs> Energy and RMS force=    -170.45658783964688610        0.4385707805E-01 after     16 steps, step:  0.95772E-02
 mylbfgs> Energy and RMS force=    -170.45775834068129484        0.3149894026E-01 after     17 steps, step:  0.10575E-01
 mylbfgs> Energy and RMS force=    -170.45878337124869972        0.4006897277E-01 after     18 steps, step:  0.15991E-01
 mylbfgs> Energy and RMS force=    -170.46037756717021239        0.8234910306E-01 after     19 steps, step:  0.35579E-01
 mylbfgs> Energy and RMS force=    -170.47248526103246036        0.1648890247     after     20 steps, step:  0.95976E-01
Search direction has positive projection onto gradient     0.1221498275     reversing step
 mylbfgs> Energy and RMS force=    -170.50545923745826826        0.3746032594     after     21 steps, step:  0.10000    
Search direction has positive projection onto gradient     0.9959095509E-01 reversing step
 mylbfgs> Energy and RMS force=    -170.55018013609654304        0.7018774161     after     22 steps, step:  0.10000    
Search direction has positive projection onto gradient     0.6235612800E-01 reversing step
 mylbfgs> Energy and RMS force=    -170.59048275415852913         1.104806480     after     23 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.60383467348103181         1.508662128     after     24 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.65447371516066255         1.768350351     after     25 steps, step:  0.82993E-01
 mylbfgs> Energy and RMS force=    -170.98106710095643734         1.751000600     after     26 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.23996574835101114         1.889796679     after     27 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.73901994762744039         1.747616371     after     28 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.20408072044827463         1.575937554     after     29 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.58244833823349040         1.607139834     after     30 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.94278694948152975         1.378213054     after     31 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -173.37129329630673169         1.032267771     after     32 steps, step:  0.99326E-01
 mylbfgs> Energy and RMS force=    -173.69158677497628673        0.6498426465     after     33 steps, step:  0.98962E-01
 mylbfgs> Energy and RMS force=    -173.79696736240140353        0.5510331332     after     34 steps, step:  0.47970E-01
 mylbfgs> Energy and RMS force=    -173.85551306255064219        0.3209283999     after     35 steps, step:  0.19675E-01
 mylbfgs> Energy and RMS force=    -173.90456339215481307        0.1919427232     after     36 steps, step:  0.36762E-01
 mylbfgs> Energy and RMS force=    -173.92028000889229133        0.1377456384     after     37 steps, step:  0.29312E-01
 mylbfgs> Energy and RMS force=    -173.92478187750552365        0.1234830484     after     38 steps, step:  0.15359E-01
 mylbfgs> Energy and RMS force=    -173.92702532881213529        0.4281752109E-01 after     39 steps, step:  0.45458E-02
 mylbfgs> Energy and RMS force=    -173.92757192490128659        0.2781474671E-01 after     40 steps, step:  0.23688E-02
 mylbfgs> Energy and RMS force=    -173.92806533897316967        0.1685921673E-01 after     41 steps, step:  0.34167E-02
 mylbfgs> Energy and RMS force=    -173.92815299906700943        0.3125384665E-01 after     42 steps, step:  0.31387E-02
 mylbfgs> Energy and RMS force=    -173.92829049547648879        0.9759683680E-02 after     43 steps, step:  0.89586E-03
 mylbfgs> Energy and RMS force=    -173.92831959499639538        0.6784857321E-02 after     44 steps, step:  0.43239E-03
 mylbfgs> Energy and RMS force=    -173.92836308329015083        0.6398622088E-02 after     45 steps, step:  0.11686E-02
 mylbfgs> Energy and RMS force=    -173.92839385197905244        0.7931054805E-02 after     46 steps, step:  0.13244E-02
 mylbfgs> Energy and RMS force=    -173.92841159221549674        0.5791118088E-02 after     47 steps, step:  0.10663E-02
 mylbfgs> Energy and RMS force=    -173.92841963838270658        0.2799003769E-02 after     48 steps, step:  0.34995E-03
 mylbfgs> Energy and RMS force=    -173.92842284467369041        0.1977700581E-02 after     49 steps, step:  0.23438E-03
 mylbfgs> Energy and RMS force=    -173.92842489665864036        0.1912421735E-02 after     50 steps, step:  0.29319E-03
 mylbfgs> Energy and RMS force=    -173.92842579131459502        0.1382845350E-02 after     51 steps, step:  0.22054E-03
 mylbfgs> Energy and RMS force=    -173.92842614585515548        0.5671166704E-03 after     52 steps, step:  0.51919E-04
 mylbfgs> Energy and RMS force=    -173.92842626758607594        0.3455782623E-03 after     53 steps, step:  0.41502E-04
 mylbfgs> Energy and RMS force=    -173.92842633766139215        0.3005589881E-03 after     54 steps, step:  0.38476E-04
 mylbfgs> Energy and RMS force=    -173.92842641426130967        0.3368944289E-03 after     55 steps, step:  0.56841E-04
 mylbfgs> Energy and RMS force=    -173.92842648955652862        0.3102058623E-03 after     56 steps, step:  0.65013E-04
 mylbfgs> Energy and RMS force=    -173.92842655339651969        0.2787553168E-03 after     57 steps, step:  0.73770E-04
 mylbfgs> Energy and RMS force=    -173.92842657408596097        0.2640133600E-03 after     58 steps, step:  0.48245E-04
 mylbfgs> Energy and RMS force=    -173.92842658704387304        0.7389527868E-04 after     59 steps, step:  0.15121E-04
 mylbfgs> Energy and RMS force=    -173.92842658873880168        0.4318440697E-04 after     60 steps, step:  0.47692E-05
 mylbfgs> Energy and RMS force=    -173.92842658997497551        0.2569507626E-04 after     61 steps, step:  0.55110E-05
 mylbfgs> Energy and RMS force=    -173.92842659031720132        0.2844012629E-04 after     62 steps, step:  0.45071E-05
 mylbfgs> Energy and RMS force=    -173.92842659048565679        0.1317972123E-04 after     63 steps, step:  0.19237E-05
 mylbfgs> Energy and RMS force=    -173.92842659053818011        0.8415370481E-05 after     64 steps, step:  0.64176E-06
 mylbfgs> Energy and RMS force=    -173.92842659059633093        0.6261136674E-05 after     65 steps, step:  0.12782E-05
 mylbfgs> Energy and RMS force=    -173.92842659061861355        0.6733146908E-05 after     66 steps, step:  0.11268E-05
 mylbfgs> Energy and RMS force=    -173.92842659062509370        0.3821203086E-05 after     67 steps, step:  0.61277E-06
 mylbfgs> Energy and RMS force=    -173.92842659062810640        0.8665630184E-06 after     68 steps, step:  0.24641E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0033510534
 mylbfgs> Final energy is   -173.92842659062811    
 Minus side of path:                      69 steps. Energy=    -173.9284266       time=       0.01
 path> number of entries in EofS file=   118
 Frames will be dumped to path.xyz with probability     1.0000/    1.0000 steps on the plus/minus sides
 Transition state will be frame number     27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7790343 0.50303         -170.2760022  3.6524         -173.9284266   2.830   1.486   1.315  28.902
 minpermdist> initial energy for structure A=                  -173.928426590628106 RMS=        0.000000866563018
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> Best distance=     0.000000000    
 minpermdist> final   energy for structure A=                  -173.928426590628135 RMS=        0.000000866563019
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
isnewmin> minimum distance=     0.000000000    
isnewmin> MINPOS=     1
        *NEW* (Placed in 3)                                     Known (#1)
 minpermdist> initial energy for structure A=                  -170.779034297735024 RMS=        0.000000415371023
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.485421928    
 minpermdist> final   energy for structure A=                  -170.779034297735052 RMS=        0.000000415371038
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.485421928     for      1 and      3
 minpermdist> initial energy for structure A=                  -170.779034297735052 RMS=        0.000000415371038
 minpermdist> initial energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.886797414    
 minpermdist> final   energy for structure A=                  -170.779034297735109 RMS=        0.000000415371063
 minpermdist> final   energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.886797414     for      2 and      3
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.380002E+01  0.100000E+00  0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> a, b, c, d=     0.000000000        0.1000000000        0.3819660113E-01    0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.983886169642        -168.987575580678       -0.624643302762706E-02
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.987575580682        -168.990373999010       -0.904485135922073E-02
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.990373999012        -168.992211982509       -0.108828348582790E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.992211982511        -168.993364770328       -0.120356226777005E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.993364770329        -168.994077332153       -0.127481845022999E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.994077332154        -168.994516180718       -0.131870330676520E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.994516180719        -168.994786431876       -0.134572842255807E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.994786431876        -168.994952992408       -0.136238447578307E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.994952992409        -168.995055733188       -0.137265855377962E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.995055733189        -168.995119149103       -0.137900014522074E-01
 path> golden section + pushoff, energy, delta, step:     -168.995119149103       -0.137900014522074E-01    0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.99513873266801056        0.4829376863E-01 after      0 steps
 energy increase:    -168.995138732668     to     -168.931914714035     decreasing step to  0.26588084E-02
 mylbfgs> Energy and RMS force=    -168.99575338168878602        0.5650176645E-01 after      1 steps, step:  0.26588E-02
 mylbfgs> Energy and RMS force=    -168.99624582605102319        0.3692963612E-01 after      2 steps, step:  0.15747E-02
 mylbfgs> Energy and RMS force=    -168.99685424436435710        0.4193619247E-01 after      3 steps, step:  0.30625E-02
 mylbfgs> Energy and RMS force=    -168.99775826342943219        0.6100423694E-01 after      4 steps, step:  0.55142E-02
 mylbfgs> Energy and RMS force=    -168.99940493626871785        0.8943968994E-01 after      5 steps, step:  0.13364E-01
 mylbfgs> Energy and RMS force=    -169.00166254533087340        0.8522785644E-01 after      6 steps, step:  0.15939E-01
 mylbfgs> Energy and RMS force=    -169.00533537566028031        0.8822463043E-01 after      7 steps, step:  0.25449E-01
 mylbfgs> Energy and RMS force=    -169.00836905722280790        0.1805728875     after      8 steps, step:  0.45099E-01
 mylbfgs> Energy and RMS force=    -169.01357077745393553        0.9733976672E-01 after      9 steps, step:  0.58512E-02
 mylbfgs> Energy and RMS force=    -169.01657383779766519        0.6538178287E-01 after     10 steps, step:  0.71037E-02
 mylbfgs> Energy and RMS force=    -169.01884620475607335        0.8719124547E-01 after     11 steps, step:  0.23893E-01
 mylbfgs> Energy and RMS force=    -169.01995114801573550        0.1026564598     after     12 steps, step:  0.97164E-02
 mylbfgs> Energy and RMS force=    -169.02101613304117222        0.4137752648E-01 after     13 steps, step:  0.66548E-02
 mylbfgs> Energy and RMS force=    -169.02150848121155491        0.3115393301E-01 after     14 steps, step:  0.45347E-02
 mylbfgs> Energy and RMS force=    -169.02223331716254506        0.3535678503E-01 after     15 steps, step:  0.69084E-02
 mylbfgs> Energy and RMS force=    -169.02319278041005646        0.4110534838E-01 after     16 steps, step:  0.10456E-01
 mylbfgs> Energy and RMS force=    -169.02317524866165854        0.1259027020     after     17 steps, step:  0.23754E-01
 mylbfgs> Energy and RMS force=    -169.02475771678595606        0.3577280743E-01 after     18 steps, step:  0.34780E-02
 mylbfgs> Energy and RMS force=    -169.02519070410357926        0.2890835972E-01 after     19 steps, step:  0.21939E-02
 mylbfgs> Energy and RMS force=    -169.02592410739956108        0.3598124397E-01 after     20 steps, step:  0.10042E-01
 mylbfgs> Energy and RMS force=    -169.02642966960362969        0.7108671931E-01 after     21 steps, step:  0.16462E-01
 mylbfgs> Energy and RMS force=    -169.02709758236289872        0.3125348739E-01 after     22 steps, step:  0.98898E-02
 mylbfgs> Energy and RMS force=    -169.02751391899846567        0.2356301245E-01 after     23 steps, step:  0.11379E-01
 mylbfgs> Energy and RMS force=    -169.02787916505621979        0.2919446643E-01 after     24 steps, step:  0.10964E-01
 mylbfgs> Energy and RMS force=    -169.02832732360730006        0.5063055367E-01 after     25 steps, step:  0.21805E-01
 mylbfgs> Energy and RMS force=    -169.02881177696383475        0.2724877222E-01 after     26 steps, step:  0.17167E-01
 mylbfgs> Energy and RMS force=    -169.02911007935415455        0.2294374343E-01 after     27 steps, step:  0.74296E-02
 mylbfgs> Energy and RMS force=    -169.02967091936801580        0.4345363372E-01 after     28 steps, step:  0.31662E-01
 mylbfgs> Energy and RMS force=    -169.03006615513865540        0.4578861910E-01 after     29 steps, step:  0.81231E-02
 mylbfgs> Energy and RMS force=    -169.03065464121090145        0.3808458868E-01 after     30 steps, step:  0.21480E-01
 mylbfgs> Energy and RMS force=    -169.03113226236288824        0.3582860054E-01 after     31 steps, step:  0.48919E-02
 mylbfgs> Energy and RMS force=    -169.03137499203461402        0.2205708994E-01 after     32 steps, step:  0.24013E-02
 mylbfgs> Energy and RMS force=    -169.03151555095368508        0.1712517844E-01 after     33 steps, step:  0.83026E-02
 mylbfgs> Energy and RMS force=    -169.03162370173771478        0.2495217230E-01 after     34 steps, step:  0.38722E-02
 mylbfgs> Energy and RMS force=    -169.03173591527291819        0.1400564286E-01 after     35 steps, step:  0.46358E-02
 mylbfgs> Energy and RMS force=    -169.03177279426265045        0.6532247948E-02 after     36 steps, step:  0.13931E-02
 mylbfgs> Energy and RMS force=    -169.03178792142546172        0.5154541601E-02 after     37 steps, step:  0.32758E-03
 mylbfgs> Energy and RMS force=    -169.03182161111732285        0.4589877144E-02 after     38 steps, step:  0.13259E-02
 mylbfgs> Energy and RMS force=    -169.03183587883373207        0.7771229279E-02 after     39 steps, step:  0.22032E-02
 mylbfgs> Energy and RMS force=    -169.03184769995314696        0.4761656488E-02 after     40 steps, step:  0.94448E-03
 mylbfgs> Energy and RMS force=    -169.03185324301867354        0.2481245855E-02 after     41 steps, step:  0.47957E-03
 mylbfgs> Energy and RMS force=    -169.03185691609050423        0.1848871466E-02 after     42 steps, step:  0.28482E-03
 mylbfgs> Energy and RMS force=    -169.03185982896849282        0.2601671257E-02 after     43 steps, step:  0.50036E-03
 mylbfgs> Energy and RMS force=    -169.03186086606351068        0.2045070898E-02 after     44 steps, step:  0.36031E-03
 mylbfgs> Energy and RMS force=    -169.03186159119121612        0.6725709809E-03 after     45 steps, step:  0.12828E-03
 mylbfgs> Energy and RMS force=    -169.03186177993174510        0.4942780091E-03 after     46 steps, step:  0.47369E-04
 mylbfgs> Energy and RMS force=    -169.03186200594129218        0.5315793467E-03 after     47 steps, step:  0.83627E-04
 mylbfgs> Energy and RMS force=    -169.03186205650672491        0.8903741203E-03 after     48 steps, step:  0.10296E-03
 mylbfgs> Energy and RMS force=    -169.03186217263652225        0.2233626323E-03 after     49 steps, step:  0.41388E-04
 mylbfgs> Energy and RMS force=    -169.03186219074834185        0.1504851199E-03 after     50 steps, step:  0.32154E-04
 mylbfgs> Energy and RMS force=    -169.03186220920829896        0.1830345612E-03 after     51 steps, step:  0.24448E-04
 mylbfgs> Energy and RMS force=    -169.03186222374898762        0.1319993983E-03 after     52 steps, step:  0.38540E-04
 mylbfgs> Energy and RMS force=    -169.03186223077224781        0.7125092094E-04 after     53 steps, step:  0.15980E-04
 mylbfgs> Energy and RMS force=    -169.03186223335049476        0.6423764973E-04 after     54 steps, step:  0.98554E-05
 mylbfgs> Energy and RMS force=    -169.03186223469410265        0.4588325072E-04 after     55 steps, step:  0.52297E-05
 mylbfgs> Energy and RMS force=    -169.03186223570145330        0.3148089715E-04 after     56 steps, step:  0.74361E-05
 mylbfgs> Energy and RMS force=    -169.03186223652875242        0.2800862487E-04 after     57 steps, step:  0.64582E-05
 mylbfgs> Energy and RMS force=    -169.03186223698196500        0.3134733685E-04 after     58 steps, step:  0.57532E-05
 mylbfgs> Energy and RMS force=    -169.03186223728823734        0.1682640969E-04 after     59 steps, step:  0.25214E-05
 mylbfgs> Energy and RMS force=    -169.03186223745524330        0.1100844016E-04 after     60 steps, step:  0.24031E-05
 mylbfgs> Energy and RMS force=    -169.03186223750975614        0.1335564660E-04 after     61 steps, step:  0.15640E-05
 mylbfgs> Energy and RMS force=    -169.03186223755446349        0.6392360608E-05 after     62 steps, step:  0.96364E-06
 mylbfgs> Energy and RMS force=    -169.03186223758055462        0.5238528393E-05 after     63 steps, step:  0.89838E-06
 mylbfgs> Energy and RMS force=    -169.03186223760266671        0.4908132302E-05 after     64 steps, step:  0.92149E-06
 mylbfgs> Energy and RMS force=    -169.03186223760343410        0.1129616086E-04 after     65 steps, step:  0.14520E-05
 mylbfgs> Energy and RMS force=    -169.03186223762313034        0.2599039099E-05 after     66 steps, step:  0.38986E-06
 mylbfgs> Energy and RMS force=    -169.03186223762594409        0.1850901321E-05 after     67 steps, step:  0.15668E-06
 mylbfgs> Energy and RMS force=    -169.03186223762969576        0.1644053485E-05 after     68 steps, step:  0.38199E-06
 mylbfgs> Energy and RMS force=    -169.03186223763140106        0.2223675361E-05 after     69 steps, step:  0.36722E-06
 mylbfgs> Energy and RMS force=    -169.03186223763245266        0.7700775092E-06 after     70 steps, step:  0.21691E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0055761365
 mylbfgs> Final energy is   -169.03186223763245    
 Plus  side of path:                      71 steps. Energy=    -169.0318622       time=       0.01
 golden> a, b, c, d=     0.000000000       -0.1000000000       -0.3819660113E-01   -0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.984205339564        -168.988942310100       -0.761316244918930E-02
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.988942310105        -168.992981171794       -0.116520241437570E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.992981171798        -168.995882442098       -0.145532944469267E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.995882442100        -168.997823613258       -0.164944656073089E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.997823613260        -168.999078017357       -0.177488697065940E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.999078017358        -168.999873688310       -0.185445406592919E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -168.999873688311        -169.000373113882       -0.190439662312087E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -169.000373113882        -169.000684677601       -0.193555299503885E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -169.000684677601        -169.000878335857       -0.195491882062129E-01
 golden> energy at ts, C and D and diff=    -168.981329147651        -169.000878335857        -169.000998442205       -0.196692945544328E-01
 path> golden section - pushoff, energy, delta, step:     -169.000998442205       -0.196692945544328E-01   -0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -169.00103562169425686        0.5429385517E-01 after      0 steps
 energy increase:    -169.001035621694     to     -168.944309576672     decreasing step to  0.33605179E-02
 mylbfgs> Energy and RMS force=    -169.00223122742769988        0.6687985224E-01 after      1 steps, step:  0.33605E-02
 mylbfgs> Energy and RMS force=    -169.00378303095462229        0.7096953635E-01 after      2 steps, step:  0.45267E-02
 mylbfgs> Energy and RMS force=    -169.00867809486177862        0.1242503199     after      3 steps, step:  0.17969E-01
 mylbfgs> Energy and RMS force=    -169.02162706789485469        0.2531663013     after      4 steps, step:  0.48018E-01
 mylbfgs> Energy and RMS force=    -169.05754122446725773        0.4734258055     after      5 steps, step:  0.10000    
Search direction has positive projection onto gradient     0.8606849029E-01 reversing step
 mylbfgs> Energy and RMS force=    -169.10088891266661904        0.6700067044     after      6 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.12977525434556014        0.8605611402     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.18294008222781599        0.7794622032     after      8 steps, step:  0.40091E-01
 mylbfgs> Energy and RMS force=    -169.37201410132286128        0.3924440017     after      9 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.37611571841517843        0.5553350934     after     10 steps, step:  0.49222E-01
 mylbfgs> Energy and RMS force=    -169.42414561428586239        0.2191337421     after     11 steps, step:  0.53930E-01
 mylbfgs> Energy and RMS force=    -169.43632910268109981        0.1803755925     after     12 steps, step:  0.11257E-01
 mylbfgs> Energy and RMS force=    -169.46590306729237341        0.2636777078     after     13 steps, step:  0.37493E-01
 mylbfgs> Energy and RMS force=    -169.49900094334452660        0.3942283531     after     14 steps, step:  0.78093E-01
 mylbfgs> Energy and RMS force=    -169.50730802618650728        0.4850383037     after     15 steps, step:  0.88387E-01
 mylbfgs> Energy and RMS force=    -169.55221424452878409        0.1933492209     after     16 steps, step:  0.47120E-01
 mylbfgs> Energy and RMS force=    -169.56131402599052649        0.1900800125     after     17 steps, step:  0.37303E-01
 mylbfgs> Energy and RMS force=    -169.57109406614199543        0.1745887027     after     18 steps, step:  0.15468E-01
 mylbfgs> Energy and RMS force=    -169.57601856027076792        0.8432185339E-01 after     19 steps, step:  0.81097E-02
 mylbfgs> Energy and RMS force=    -169.57855614814957335        0.6978390746E-01 after     20 steps, step:  0.72997E-02
 mylbfgs> Energy and RMS force=    -169.58083991329056062        0.1530610516     after     21 steps, step:  0.16854E-01
 mylbfgs> Energy and RMS force=    -169.58331122843054573        0.5817231177E-01 after     22 steps, step:  0.62871E-02
 mylbfgs> Energy and RMS force=    -169.58390821122790726        0.3561929801E-01 after     23 steps, step:  0.26040E-02
 mylbfgs> Energy and RMS force=    -169.58466246668555755        0.2734776989E-01 after     24 steps, step:  0.35582E-02
 mylbfgs> Energy and RMS force=    -169.58531215033440276        0.2939120545E-01 after     25 steps, step:  0.53439E-02
 energy increase:    -169.585312150334     to     -169.584980535664     decreasing step to  0.77420739E-03
 mylbfgs> Energy and RMS force=    -169.58541707482734751        0.2604812346E-01 after     26 steps, step:  0.77421E-03
 mylbfgs> Energy and RMS force=    -169.58583883967637007        0.1872452295E-01 after     27 steps, step:  0.54412E-02
 mylbfgs> Energy and RMS force=    -169.58607929417647142        0.1543150851E-01 after     28 steps, step:  0.30718E-02
 mylbfgs> Energy and RMS force=    -169.58614368722365384        0.3496545910E-01 after     29 steps, step:  0.45816E-02
 mylbfgs> Energy and RMS force=    -169.58630277985668044        0.1165052908E-01 after     30 steps, step:  0.11360E-02
 mylbfgs> Energy and RMS force=    -169.58634966527000643        0.1001236706E-01 after     31 steps, step:  0.56502E-03
 mylbfgs> Energy and RMS force=    -169.58647195342058467        0.1314695038E-01 after     32 steps, step:  0.25095E-02
 mylbfgs> Energy and RMS force=    -169.58657305054933317        0.1849693241E-01 after     33 steps, step:  0.34242E-02
 mylbfgs> Energy and RMS force=    -169.58667288109842275        0.1172602316E-01 after     34 steps, step:  0.41469E-02
 mylbfgs> Energy and RMS force=    -169.58673934528945892        0.8518355127E-02 after     35 steps, step:  0.18061E-02
 mylbfgs> Energy and RMS force=    -169.58681433903953462        0.1117729839E-01 after     36 steps, step:  0.26828E-02
 mylbfgs> Energy and RMS force=    -169.58686401392520793        0.1167949944E-01 after     37 steps, step:  0.22133E-02
 mylbfgs> Energy and RMS force=    -169.58690715145493755        0.6764808128E-02 after     38 steps, step:  0.17494E-02
 mylbfgs> Energy and RMS force=    -169.58693135798887397        0.5870321149E-02 after     39 steps, step:  0.13889E-02
 mylbfgs> Energy and RMS force=    -169.58694269398390020        0.4617806437E-02 after     40 steps, step:  0.54208E-03
 mylbfgs> Energy and RMS force=    -169.58695318722431011        0.3326890611E-02 after     41 steps, step:  0.67074E-03
 mylbfgs> Energy and RMS force=    -169.58695809963367651        0.4643527624E-02 after     42 steps, step:  0.78466E-03
 mylbfgs> Energy and RMS force=    -169.58696133835090336        0.1691503665E-02 after     43 steps, step:  0.23781E-03
 mylbfgs> Energy and RMS force=    -169.58696199181116526        0.9242439040E-03 after     44 steps, step:  0.11641E-03
 mylbfgs> Energy and RMS force=    -169.58696254724836194        0.6230599640E-03 after     45 steps, step:  0.11127E-03
 mylbfgs> Energy and RMS force=    -169.58696294687973705        0.7643472335E-03 after     46 steps, step:  0.14191E-03
 mylbfgs> Energy and RMS force=    -169.58696307204360210        0.9670782866E-03 after     47 steps, step:  0.14622E-03
 mylbfgs> Energy and RMS force=    -169.58696323932016981        0.3285109344E-03 after     48 steps, step:  0.40492E-04
 mylbfgs> Energy and RMS force=    -169.58696329269139369        0.2510044450E-03 after     49 steps, step:  0.25148E-04
 mylbfgs> Energy and RMS force=    -169.58696335558011015        0.2634611206E-03 after     50 steps, step:  0.45129E-04
 mylbfgs> Energy and RMS force=    -169.58696340219719900        0.4201607927E-03 after     51 steps, step:  0.65260E-04
 mylbfgs> Energy and RMS force=    -169.58696344349820606        0.1760233255E-03 after     52 steps, step:  0.45380E-04
 mylbfgs> Energy and RMS force=    -169.58696346151774037        0.1459196105E-03 after     53 steps, step:  0.17656E-04
 mylbfgs> Energy and RMS force=    -169.58696348762865114        0.1784151714E-03 after     54 steps, step:  0.42358E-04
 mylbfgs> Energy and RMS force=    -169.58696350172783696        0.3272443029E-03 after     55 steps, step:  0.53039E-04
 mylbfgs> Energy and RMS force=    -169.58696352076890435        0.1542727778E-03 after     56 steps, step:  0.17055E-04
 mylbfgs> Energy and RMS force=    -169.58696353489025910        0.1106701497E-03 after     57 steps, step:  0.27092E-04
 mylbfgs> Energy and RMS force=    -169.58696354319326360        0.1144070860E-03 after     58 steps, step:  0.23143E-04
 mylbfgs> Energy and RMS force=    -169.58696355271018774        0.1112794025E-03 after     59 steps, step:  0.38051E-04
 mylbfgs> Energy and RMS force=    -169.58696354629634584        0.2324399270E-03 after     60 steps, step:  0.20967E-04
 mylbfgs> Energy and RMS force=    -169.58696355481768592        0.1900713942E-04 after     61 steps, step:  0.16088E-04
 mylbfgs> Energy and RMS force=    -169.58696355492295993        0.1411453164E-04 after     62 steps, step:  0.88654E-06
 mylbfgs> Energy and RMS force=    -169.58696355511904130        0.1173834389E-04 after     63 steps, step:  0.24326E-05
 mylbfgs> Energy and RMS force=    -169.58696355518870291        0.8299596002E-05 after     64 steps, step:  0.14771E-05
 mylbfgs> Energy and RMS force=    -169.58696355521027499        0.1239770685E-04 after     65 steps, step:  0.19298E-05
 mylbfgs> Energy and RMS force=    -169.58696355523761667        0.4290578103E-05 after     66 steps, step:  0.44566E-06
 mylbfgs> Energy and RMS force=    -169.58696355524364208        0.3391930899E-05 after     67 steps, step:  0.23570E-06
 mylbfgs> Energy and RMS force=    -169.58696355525495392        0.2337514513E-05 after     68 steps, step:  0.82128E-06
 mylbfgs> Energy and RMS force=    -169.58696355525253807        0.5566669775E-05 after     69 steps, step:  0.56587E-06
 mylbfgs> Energy and RMS force=    -169.58696355525762556        0.8912249213E-06 after     70 steps, step:  0.23133E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0037796021
 mylbfgs> Final energy is   -169.58696355525763    
 Minus side of path:                      71 steps. Energy=    -169.5869636       time=       0.01
 path> number of entries in EofS file=   143
 Frames will be dumped to path.xyz with probability     1.0000/    1.0000 steps on the plus/minus sides
 Transition state will be frame number     44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0318622 0.50533E-01     -168.9813291 0.60563         -169.5869636   1.636   1.083   3.184  11.933
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 minpermdist> initial energy for structure A=                  -169.031862237632453 RMS=        0.000000770077509
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.540796966    
 minpermdist> final   energy for structure A=                  -169.031862237632481 RMS=        0.000000770077509
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.540796966     for      1 and      4
 minpermdist> initial energy for structure A=                  -169.031862237632481 RMS=        0.000000770077509
 minpermdist> initial energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.671247975    
 minpermdist> final   energy for structure A=                  -169.031862237632453 RMS=        0.000000770077503
 minpermdist> final   energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.671247975     for      2 and      4
 minpermdist> initial energy for structure A=                  -169.031862237632453 RMS=        0.000000770077503
 minpermdist> initial energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     3.193083107    
 minpermdist> final   energy for structure A=                  -169.031862237632481 RMS=        0.000000770077501
 minpermdist> final   energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.193083107     for      3 and      4
 minpermdist> initial energy for structure A=                  -169.586963555257626 RMS=        0.000000891224921
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.485720480    
 minpermdist> final   energy for structure A=                  -169.586963555257682 RMS=        0.000000891224922
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.485720480     for      1 and      5
 minpermdist> initial energy for structure A=                  -169.586963555257682 RMS=        0.000000891224922
 minpermdist> initial energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.229856271    
 minpermdist> final   energy for structure A=                  -169.586963555257654 RMS=        0.000000891224918
 minpermdist> final   energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.229856271     for      2 and      5
 minpermdist> initial energy for structure A=                  -169.586963555257654 RMS=        0.000000891224918
 minpermdist> initial energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.608227831    
 minpermdist> final   energy for structure A=                  -169.586963555257654 RMS=        0.000000891224919
 minpermdist> final   energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.608227831     for      3 and      5
 minpermdist> initial energy for structure A=                  -169.586963555257654 RMS=        0.000000891224919
 minpermdist> initial energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     3.209649649    
 minpermdist> final   energy for structure A=                  -169.586963555257682 RMS=        0.000000891224924
 minpermdist> final   energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.209649649     for      4 and      5
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.375393E+01  0.100000E+00  0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> a, b, c, d=     0.000000000        0.1000000000        0.3819660113E-01    0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.597573708884        -168.601771498327       -0.692417125776501E-02
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.601771498332        -168.605108990246       -0.102616631762942E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.605108990249        -168.607372356730       -0.125250296609067E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.607372356732        -168.608823264776       -0.139759377067890E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.608823264777        -168.609733307471       -0.148859804012602E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.609733307472        -168.610299176228       -0.154518491582962E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.610299176228        -168.610649804128       -0.158024770583722E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.610649804128        -168.610866749521       -0.160194224519330E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.610866749522        -168.611000899157       -0.161535720878305E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.611000899157        -168.611083829275       -0.162365022060555E-01
 path> golden section + pushoff, energy, delta, step:     -168.611083829275       -0.162365022060555E-01    0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.61110945885769752        0.6302814715E-01 after      0 steps
 energy increase:    -168.611109458858     to     -168.375302682593     decreasing step to  0.45287040E-02
 mylbfgs> Energy and RMS force=    -168.61167333648626254        0.9990974334E-01 after      1 steps, step:  0.45287E-02
 mylbfgs> Energy and RMS force=    -168.61273968315185812        0.4635620117E-01 after      2 steps, step:  0.14766E-02
 mylbfgs> Energy and RMS force=    -168.61356992142000877        0.4175125239E-01 after      3 steps, step:  0.23162E-02
 mylbfgs> Energy and RMS force=    -168.61547333908580981        0.8123247123E-01 after      4 steps, step:  0.76941E-02
 mylbfgs> Energy and RMS force=    -168.61885677935487138        0.1254317662     after      5 steps, step:  0.15855E-01
 mylbfgs> Energy and RMS force=    -168.62720834271331682        0.2273699692     after      6 steps, step:  0.45972E-01
 mylbfgs> Energy and RMS force=    -168.64176817222232785        0.3287548306     after      7 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.65970979270764474        0.3347795737     after      8 steps, step:  0.58730E-01
 mylbfgs> Energy and RMS force=    -168.70456123427157991        0.2977821182     after      9 steps, step:  0.62889E-01
 mylbfgs> Energy and RMS force=    -168.71463799252003923        0.3792140111     after     10 steps, step:  0.37333E-01
 mylbfgs> Energy and RMS force=    -168.73267135951218165        0.1970475258     after     11 steps, step:  0.29301E-01
 mylbfgs> Energy and RMS force=    -168.74052052701304660        0.1648394427     after     12 steps, step:  0.79406E-02
 mylbfgs> Energy and RMS force=    -168.75582118114459718        0.2287659861     after     13 steps, step:  0.32732E-01
 mylbfgs> Energy and RMS force=    -168.78419806244181700        0.3199072186     after     14 steps, step:  0.46466E-01
 mylbfgs> Energy and RMS force=    -168.81942924337198519        0.4638404277     after     15 steps, step:  0.98709E-01
 mylbfgs> Energy and RMS force=    -168.85878572442788936        0.4553654613     after     16 steps, step:  0.42672E-01
 mylbfgs> Energy and RMS force=    -168.90380461441699822        0.2430200783     after     17 steps, step:  0.27856E-01
 mylbfgs> Energy and RMS force=    -168.92989791420956180        0.2338044562     after     18 steps, step:  0.59052E-01
 mylbfgs> Energy and RMS force=    -168.94559304783552989        0.1871694588     after     19 steps, step:  0.14694E-01
 mylbfgs> Energy and RMS force=    -168.96157607681058721        0.1847978982     after     20 steps, step:  0.32965E-01
 mylbfgs> Energy and RMS force=    -168.97359530546515316        0.1928099431     after     21 steps, step:  0.37654E-01
 mylbfgs> Energy and RMS force=    -168.98446554485684601        0.1847137746     after     22 steps, step:  0.21809E-01
 mylbfgs> Energy and RMS force=    -168.99124139364732855        0.7682476363E-01 after     23 steps, step:  0.88634E-02
 mylbfgs> Energy and RMS force=    -168.99413917589615153        0.7084338311E-01 after     24 steps, step:  0.84176E-02
 mylbfgs> Energy and RMS force=    -168.99810134725322541        0.7953476063E-01 after     25 steps, step:  0.16641E-01
 mylbfgs> Energy and RMS force=    -168.99843842805799454        0.1742600567     after     26 steps, step:  0.18964E-01
 mylbfgs> Energy and RMS force=    -169.00201230935283547        0.5423857953E-01 after     27 steps, step:  0.49926E-02
 mylbfgs> Energy and RMS force=    -169.00304392370549067        0.3855756019E-01 after     28 steps, step:  0.29723E-02
 mylbfgs> Energy and RMS force=    -169.00448137409182436        0.4930991656E-01 after     29 steps, step:  0.72334E-02
 mylbfgs> Energy and RMS force=    -169.00616501949821213        0.5874262019E-01 after     30 steps, step:  0.10939E-01
 mylbfgs> Energy and RMS force=    -169.00612132829004963        0.1286673122     after     31 steps, step:  0.21387E-01
 mylbfgs> Energy and RMS force=    -169.00833719704212399        0.3228148441E-01 after     32 steps, step:  0.51307E-02
 mylbfgs> Energy and RMS force=    -169.00877423798851851        0.2737791991E-01 after     33 steps, step:  0.18978E-02
 mylbfgs> Energy and RMS force=    -169.00959077432540312        0.3307063759E-01 after     34 steps, step:  0.63565E-02
 mylbfgs> Energy and RMS force=    -169.01019531126502216        0.4477311181E-01 after     35 steps, step:  0.93053E-02
 mylbfgs> Energy and RMS force=    -169.01073850329328252        0.2480773024E-01 after     36 steps, step:  0.75621E-02
 mylbfgs> Energy and RMS force=    -169.01098894473105361        0.1600430881E-01 after     37 steps, step:  0.20866E-02
 mylbfgs> Energy and RMS force=    -169.01121831213706059        0.1847255689E-01 after     38 steps, step:  0.35423E-02
 mylbfgs> Energy and RMS force=    -169.01134789455548457        0.2282989867E-01 after     39 steps, step:  0.35237E-02
 mylbfgs> Energy and RMS force=    -169.01146281363349999        0.1119822562E-01 after     40 steps, step:  0.19975E-02
 mylbfgs> Energy and RMS force=    -169.01152935482338080        0.9147610703E-02 after     41 steps, step:  0.15296E-02
 mylbfgs> Energy and RMS force=    -169.01158317051923063        0.1001662570E-01 after     42 steps, step:  0.15327E-02
 mylbfgs> Energy and RMS force=    -169.01165463136911171        0.1955056319E-01 after     43 steps, step:  0.40727E-02
 mylbfgs> Energy and RMS force=    -169.01173149404559126        0.9278813426E-02 after     44 steps, step:  0.22262E-02
 mylbfgs> Energy and RMS force=    -169.01176918512430802        0.7717361221E-02 after     45 steps, step:  0.63749E-03
 mylbfgs> Energy and RMS force=    -169.01184803697708503        0.1011273978E-01 after     46 steps, step:  0.26312E-02
 mylbfgs> Energy and RMS force=    -169.01187241205195733        0.1846610516E-01 after     47 steps, step:  0.36080E-02
 mylbfgs> Energy and RMS force=    -169.01192130403944702        0.7147399735E-02 after     48 steps, step:  0.60330E-03
 mylbfgs> Energy and RMS force=    -169.01194182271981958        0.4330676065E-02 after     49 steps, step:  0.93526E-03
 mylbfgs> Energy and RMS force=    -169.01195503257298469        0.4711141451E-02 after     50 steps, step:  0.98648E-03
 mylbfgs> Energy and RMS force=    -169.01197482992287746        0.4809830335E-02 after     51 steps, step:  0.13527E-02
 mylbfgs> Energy and RMS force=    -169.01195926427092786        0.1538563812E-01 after     52 steps, step:  0.23000E-02
 mylbfgs> Energy and RMS force=    -169.01199130643479407        0.2131811985E-02 after     53 steps, step:  0.96868E-03
 mylbfgs> Energy and RMS force=    -169.01199307638256641        0.1551304199E-02 after     54 steps, step:  0.19545E-03
 mylbfgs> Energy and RMS force=    -169.01199552206156795        0.1159148152E-02 after     55 steps, step:  0.30900E-03
 mylbfgs> Energy and RMS force=    -169.01199572698132556        0.2658143408E-02 after     56 steps, step:  0.27854E-03
 mylbfgs> Energy and RMS force=    -169.01199668397282494        0.6245724194E-03 after     57 steps, step:  0.91465E-04
 mylbfgs> Energy and RMS force=    -169.01199683353314640        0.4671438438E-03 after     58 steps, step:  0.48926E-04
 mylbfgs> Energy and RMS force=    -169.01199707002379569        0.5702796903E-03 after     59 steps, step:  0.97644E-04
 mylbfgs> Energy and RMS force=    -169.01199734102010552        0.7334369263E-03 after     60 steps, step:  0.13625E-03
 mylbfgs> Energy and RMS force=    -169.01199748251917754        0.6944466376E-03 after     61 steps, step:  0.18809E-03
 mylbfgs> Energy and RMS force=    -169.01199758971785059        0.2225386931E-03 after     62 steps, step:  0.38710E-04
 mylbfgs> Energy and RMS force=    -169.01199761600301485        0.1810575191E-03 after     63 steps, step:  0.23378E-04
 mylbfgs> Energy and RMS force=    -169.01199764072327980        0.1957739016E-03 after     64 steps, step:  0.29754E-04
 mylbfgs> Energy and RMS force=    -169.01199765053030433        0.2949614437E-03 after     65 steps, step:  0.47224E-04
 mylbfgs> Energy and RMS force=    -169.01199766442582018        0.6514443990E-04 after     66 steps, step:  0.10483E-04
 mylbfgs> Energy and RMS force=    -169.01199766611642872        0.4883825648E-04 after     67 steps, step:  0.51718E-05
 mylbfgs> Energy and RMS force=    -169.01199766818788817        0.4673067045E-04 after     68 steps, step:  0.75927E-05
 mylbfgs> Energy and RMS force=    -169.01199766937665458        0.7965228826E-04 after     69 steps, step:  0.11458E-04
 mylbfgs> Energy and RMS force=    -169.01199767044082023        0.2063549438E-04 after     70 steps, step:  0.44076E-05
 mylbfgs> Energy and RMS force=    -169.01199767060657564        0.1375929482E-04 after     71 steps, step:  0.15531E-05
 mylbfgs> Energy and RMS force=    -169.01199767079046410        0.1143551492E-04 after     72 steps, step:  0.21732E-05
 mylbfgs> Energy and RMS force=    -169.01199767081828895        0.2697344877E-04 after     73 steps, step:  0.34395E-05
 mylbfgs> Energy and RMS force=    -169.01199767092663251        0.5751004596E-05 after     74 steps, step:  0.73366E-06
 mylbfgs> Energy and RMS force=    -169.01199767093851278        0.3591266156E-05 after     75 steps, step:  0.43367E-06
 mylbfgs> Energy and RMS force=    -169.01199767094962567        0.3041942237E-05 after     76 steps, step:  0.61899E-06
 mylbfgs> Energy and RMS force=    -169.01199767095621951        0.3132722078E-05 after     77 steps, step:  0.57977E-06
 mylbfgs> Energy and RMS force=    -169.01199767095766902        0.3001028423E-05 after     78 steps, step:  0.45585E-06
 mylbfgs> Energy and RMS force=    -169.01199767095943116        0.9547945881E-06 after     79 steps, step:  0.17570E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0036218536
 mylbfgs> Final energy is   -169.01199767095943    
 Plus  side of path:                      80 steps. Energy=    -169.0119977       time=       0.02
 golden> a, b, c, d=     0.000000000       -0.1000000000       -0.3819660113E-01   -0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.597457210904        -168.601284585687       -0.643725861735334E-02
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.601284585691        -168.604200046537       -0.935271946707417E-02
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.604200046539        -168.606112830479       -0.112655034098168E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.606112830481        -168.607309542812       -0.124622157430281E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.607309542814        -168.608047477391       -0.132001503217509E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.608047477392        -168.608501101043       -0.136537739734592E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.608501101043        -168.608780081193       -0.139327541236867E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.608780081193        -168.608951869129       -0.141045420591865E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.608951869129        -168.609057773400       -0.142104463309352E-01
 golden> energy at ts, C and D and diff=    -168.594847327069        -168.609057773400        -168.609123118003       -0.142757909336524E-01
 path> golden section - pushoff, energy, delta, step:     -168.609123118003       -0.142757909336524E-01   -0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -168.60914329341025564        0.5359543228E-01 after      0 steps
 energy increase:    -168.609143293410     to     -168.491319275159     decreasing step to  0.32746162E-02
 mylbfgs> Energy and RMS force=    -168.60968488011562272        0.7411452096E-01 after      1 steps, step:  0.32746E-02
 mylbfgs> Energy and RMS force=    -168.61028133257102013        0.3780768380E-01 after      2 steps, step:  0.11496E-02
 mylbfgs> Energy and RMS force=    -168.61082475659492275        0.3954469712E-01 after      3 steps, step:  0.21128E-02
 mylbfgs> Energy and RMS force=    -168.61174899669515526        0.6130902383E-01 after      4 steps, step:  0.48868E-02
 mylbfgs> Energy and RMS force=    -168.61345729185629239        0.8550034386E-01 after      5 steps, step:  0.10224E-01
 mylbfgs> Energy and RMS force=    -168.61584676697540885        0.1677184517     after      6 steps, step:  0.25770E-01
 mylbfgs> Energy and RMS force=    -168.61969472573429130        0.1117501803     after      7 steps, step:  0.19760E-01
 mylbfgs> Energy and RMS force=    -168.62460547674123745        0.9617078336E-01 after      8 steps, step:  0.22250E-01
 mylbfgs> Energy and RMS force=    -168.62934375675422416        0.1148421517     after      9 steps, step:  0.25925E-01
 mylbfgs> Energy and RMS force=    -168.63356052245765682        0.1087993642     after     10 steps, step:  0.19852E-01
 mylbfgs> Energy and RMS force=    -168.63375270126661576        0.1903338866     after     11 steps, step:  0.24188E-01
 mylbfgs> Energy and RMS force=    -168.63793874639230808        0.4229937378E-01 after     12 steps, step:  0.13037E-01
 mylbfgs> Energy and RMS force=    -168.63842324635700720        0.4084075090E-01 after     13 steps, step:  0.59010E-02
 mylbfgs> Energy and RMS force=    -168.63948806215199738        0.4122372102E-01 after     14 steps, step:  0.42243E-02
 mylbfgs> Energy and RMS force=    -168.64137064376848230        0.7519569593E-01 after     15 steps, step:  0.15344E-01
 mylbfgs> Energy and RMS force=    -168.64301595899252106        0.7690815861E-01 after     16 steps, step:  0.17690E-01
 mylbfgs> Energy and RMS force=    -168.64461974220563434        0.5743062803E-01 after     17 steps, step:  0.53511E-02
 mylbfgs> Energy and RMS force=    -168.64877129919915433        0.7869600036E-01 after     18 steps, step:  0.26313E-01
 mylbfgs> Energy and RMS force=    -168.65289656575811250        0.1108835076     after     19 steps, step:  0.29420E-01
 mylbfgs> Energy and RMS force=    -168.65954031194661411        0.1863949844     after     20 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.66742218728612102        0.2302003041     after     21 steps, step:  0.19324E-01
 mylbfgs> Energy and RMS force=    -168.67659027451881570        0.1284189294     after     22 steps, step:  0.13583E-01
 mylbfgs> Energy and RMS force=    -168.68351419487240150        0.1061635129     after     23 steps, step:  0.38459E-01
 mylbfgs> Energy and RMS force=    -168.68600903851734074        0.7825781103E-01 after     24 steps, step:  0.14915E-01
 mylbfgs> Energy and RMS force=    -168.68807480390512410        0.7655291711E-01 after     25 steps, step:  0.17998E-01
 mylbfgs> Energy and RMS force=    -168.69164487300250244        0.7433465457E-01 after     26 steps, step:  0.30761E-01
 mylbfgs> Energy and RMS force=    -168.69335072500095407        0.6930297496E-01 after     27 steps, step:  0.12465E-01
 mylbfgs> Energy and RMS force=    -168.69478799901065713        0.4868616104E-01 after     28 steps, step:  0.54694E-02
 mylbfgs> Energy and RMS force=    -168.69635975299905795        0.5143894647E-01 after     29 steps, step:  0.13126E-01
 mylbfgs> Energy and RMS force=    -168.69701377200036063        0.5413250384E-01 after     30 steps, step:  0.66778E-02
 mylbfgs> Energy and RMS force=    -168.69762953339679257        0.3521931934E-01 after     31 steps, step:  0.40055E-02
 mylbfgs> Energy and RMS force=    -168.69854520610425652        0.2794877583E-01 after     32 steps, step:  0.75707E-02
 mylbfgs> Energy and RMS force=    -168.69903379591835346        0.2628326621E-01 after     33 steps, step:  0.59796E-02
 mylbfgs> Energy and RMS force=    -168.69924137931010932        0.5757408480E-01 after     34 steps, step:  0.11097E-01
 mylbfgs> Energy and RMS force=    -168.69975354511205978        0.1780092320E-01 after     35 steps, step:  0.17539E-02
 mylbfgs> Energy and RMS force=    -168.69987353001914698        0.1487139403E-01 after     36 steps, step:  0.11704E-02
 mylbfgs> Energy and RMS force=    -168.70011714207240061        0.1745497861E-01 after     37 steps, step:  0.32299E-02
 mylbfgs> Energy and RMS force=    -168.70020208055731814        0.4416532532E-01 after     38 steps, step:  0.63770E-02
 mylbfgs> Energy and RMS force=    -168.70045117098365495        0.1702450170E-01 after     39 steps, step:  0.19407E-02
 mylbfgs> Energy and RMS force=    -168.70056846219040381        0.1234935933E-01 after     40 steps, step:  0.22908E-02
 mylbfgs> Energy and RMS force=    -168.70072583116302667        0.1708465792E-01 after     41 steps, step:  0.42190E-02
 mylbfgs> Energy and RMS force=    -168.70098641696731079        0.2097312924E-01 after     42 steps, step:  0.66926E-02
 mylbfgs> Energy and RMS force=    -168.70124212877900050        0.4867018798E-01 after     43 steps, step:  0.15782E-01
 mylbfgs> Energy and RMS force=    -168.70168770501993549        0.1876501981E-01 after     44 steps, step:  0.88449E-02
 mylbfgs> Energy and RMS force=    -168.70191615604787216        0.1591862186E-01 after     45 steps, step:  0.63624E-02
 mylbfgs> Energy and RMS force=    -168.70223922186420396        0.2483226718E-01 after     46 steps, step:  0.12175E-01
 mylbfgs> Energy and RMS force=    -168.70265293025548203        0.3987637699E-01 after     47 steps, step:  0.21381E-01
 mylbfgs> Energy and RMS force=    -168.70332672942029717        0.4368009409E-01 after     48 steps, step:  0.32765E-01
 mylbfgs> Energy and RMS force=    -168.70451997451530701        0.4812754656E-01 after     49 steps, step:  0.44009E-01
 mylbfgs> Energy and RMS force=    -168.70555907758816261        0.1117781538     after     50 steps, step:  0.54825E-01
 mylbfgs> Energy and RMS force=    -168.70612747349915139        0.1092240526     after     51 steps, step:  0.25427E-01
 mylbfgs> Energy and RMS force=    -168.70858649969923704        0.9708322604E-01 after     52 steps, step:  0.41829E-01
 mylbfgs> Energy and RMS force=    -168.71023157597028330        0.5063271780E-01 after     53 steps, step:  0.16326E-01
 mylbfgs> Energy and RMS force=    -168.71110041328728357        0.5122513979E-01 after     54 steps, step:  0.87188E-02
 mylbfgs> Energy and RMS force=    -168.71232874912766420        0.4230179986E-01 after     55 steps, step:  0.35784E-01
 mylbfgs> Energy and RMS force=    -168.71362564180066101        0.4347644086E-01 after     56 steps, step:  0.34730E-01
 mylbfgs> Energy and RMS force=    -168.71471511155300504        0.4248547100E-01 after     57 steps, step:  0.23887E-01
 mylbfgs> Energy and RMS force=    -168.71822786822093576        0.7460494114E-01 after     58 steps, step:  0.71996E-01
 mylbfgs> Energy and RMS force=    -168.72184290613787994        0.1623464979     after     59 steps, step:  0.10000    
 energy increase:    -168.721842906138     to     -168.714468128662     decreasing step to  0.94223213E-02
 mylbfgs> Energy and RMS force=    -168.72327887311911354        0.1704869862     after     60 steps, step:  0.94223E-02
 mylbfgs> Energy and RMS force=    -168.73538041512819063        0.2188673612     after     61 steps, step:  0.87726E-01
 mylbfgs> Energy and RMS force=    -168.74875463983602231        0.3204051592     after     62 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.75494163871812248        0.3876710878     after     63 steps, step:  0.10000    
 energy increase:    -168.754941638718     to     -168.748840802473     decreasing step to  0.78175977E-02
 mylbfgs> Energy and RMS force=    -168.77063033106318812        0.3369474467     after     64 steps, step:  0.78176E-02
 mylbfgs> Energy and RMS force=    -168.82784668055521138        0.1892874978     after     65 steps, step:  0.42220E-01
 mylbfgs> Energy and RMS force=    -168.84548541369960617        0.2653953204     after     66 steps, step:  0.54141E-01
 mylbfgs> Energy and RMS force=    -168.87323658748960042        0.2670005721     after     67 steps, step:  0.71676E-01
 mylbfgs> Energy and RMS force=    -168.91219197316036116        0.2349407395     after     68 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.94013611912376405        0.2920737399     after     69 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -168.96362485278700660        0.2884243500     after     70 steps, step:  0.67368E-01
 mylbfgs> Energy and RMS force=    -168.97259295388934675        0.4974059970     after     71 steps, step:  0.69488E-01
 mylbfgs> Energy and RMS force=    -169.02553856832722090        0.3005304183     after     72 steps, step:  0.88670E-01
 mylbfgs> Energy and RMS force=    -169.05024373004303584        0.2699930040     after     73 steps, step:  0.54293E-01
 mylbfgs> Energy and RMS force=    -169.07086911144040187        0.2386859657     after     74 steps, step:  0.44279E-01
 mylbfgs> Energy and RMS force=    -169.09305519573936749        0.2411030357     after     75 steps, step:  0.43236E-01
 mylbfgs> Energy and RMS force=    -169.11122486248186192        0.1784067291     after     76 steps, step:  0.19175E-01
 mylbfgs> Energy and RMS force=    -169.12865083288349410        0.1815168156     after     77 steps, step:  0.49845E-01
 mylbfgs> Energy and RMS force=    -169.13809905065448902        0.2530048128     after     78 steps, step:  0.62007E-01
 mylbfgs> Energy and RMS force=    -169.15351418347776757        0.2618142899     after     79 steps, step:  0.57880E-01
 mylbfgs> Energy and RMS force=    -169.16602318031527830        0.2909687809     after     80 steps, step:  0.35850E-01
 mylbfgs> Energy and RMS force=    -169.18127889825228749        0.1330048872     after     81 steps, step:  0.18322E-01
 mylbfgs> Energy and RMS force=    -169.18996536503604489        0.1131630243     after     82 steps, step:  0.23729E-01
 mylbfgs> Energy and RMS force=    -169.20454265362826618        0.1709717722     after     83 steps, step:  0.71809E-01
 mylbfgs> Energy and RMS force=    -169.22097972659582865        0.2260692387     after     84 steps, step:  0.83602E-01
 mylbfgs> Energy and RMS force=    -169.23840392836316937        0.2871539053     after     85 steps, step:  0.73935E-01
 mylbfgs> Energy and RMS force=    -169.26549505047864841        0.2353399708     after     86 steps, step:  0.34565E-01
 mylbfgs> Energy and RMS force=    -169.29830216594763215        0.3436055752     after     87 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.33026083996841749        0.4883535635     after     88 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.39230290219686026        0.4180415144     after     89 steps, step:  0.44528E-01
 mylbfgs> Energy and RMS force=    -169.47779481096466725        0.3095496284     after     90 steps, step:  0.63031E-01
 mylbfgs> Energy and RMS force=    -169.51962629603312394        0.3646861957     after     91 steps, step:  0.73716E-01
 energy increase:    -169.519626296033     to     -169.484886060803     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -169.52675977094583004        0.3524638891     after     92 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -169.56189311622560467        0.5297428957     after     93 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.61056468573411848        0.2383602284     after     94 steps, step:  0.32071E-01
 mylbfgs> Energy and RMS force=    -169.62868950792886835        0.1657722357     after     95 steps, step:  0.25168E-01
 mylbfgs> Energy and RMS force=    -169.64595769167999606        0.1464064904     after     96 steps, step:  0.37652E-01
 mylbfgs> Energy and RMS force=    -169.65570747651727856        0.2064896904     after     97 steps, step:  0.45543E-01
 mylbfgs> Energy and RMS force=    -169.66526989125074465        0.1182154250     after     98 steps, step:  0.15840E-01
 mylbfgs> Energy and RMS force=    -169.66822001524218422        0.7067007871E-01 after     99 steps, step:  0.10705E-01
 mylbfgs> Energy and RMS force=    -169.67076468387958244        0.5573619296E-01 after    100 steps, step:  0.83721E-02
 mylbfgs> Energy and RMS force=    -169.67446616478096644        0.6381899774E-01 after    101 steps, step:  0.19156E-01
 mylbfgs> Energy and RMS force=    -169.67770742642011328        0.7255711318E-01 after    102 steps, step:  0.21636E-01
 mylbfgs> Energy and RMS force=    -169.68117622558426660        0.6224984678E-01 after    103 steps, step:  0.25130E-01
 mylbfgs> Energy and RMS force=    -169.68411243500386831        0.6990637966E-01 after    104 steps, step:  0.28666E-01
 mylbfgs> Energy and RMS force=    -169.68628994803523824        0.5156545004E-01 after    105 steps, step:  0.16091E-01
 mylbfgs> Energy and RMS force=    -169.68745933300479578        0.3862418666E-01 after    106 steps, step:  0.65528E-02
 mylbfgs> Energy and RMS force=    -169.68820133801500560        0.2819376038E-01 after    107 steps, step:  0.77827E-02
 mylbfgs> Energy and RMS force=    -169.68867074281345708        0.2651134073E-01 after    108 steps, step:  0.72632E-02
 mylbfgs> Energy and RMS force=    -169.68907999938636522        0.2270951449E-01 after    109 steps, step:  0.59965E-02
 mylbfgs> Energy and RMS force=    -169.68956247897730805        0.2802622569E-01 after    110 steps, step:  0.90204E-02
 mylbfgs> Energy and RMS force=    -169.69016121091010518        0.3427325768E-01 after    111 steps, step:  0.12734E-01
 mylbfgs> Energy and RMS force=    -169.69109414848389861        0.4226757817E-01 after    112 steps, step:  0.19417E-01
 mylbfgs> Energy and RMS force=    -169.69338595422408389        0.6370271482E-01 after    113 steps, step:  0.46556E-01
 mylbfgs> Energy and RMS force=    -169.69652513908567926        0.1464038862     after    114 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.70530204992499534        0.1985764212     after    115 steps, step:  0.70032E-01
 mylbfgs> Energy and RMS force=    -169.72603931124356791        0.2868370118     after    116 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.74948503628968410        0.3997431489     after    117 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.76771333106694328        0.5737572879     after    118 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.77527239619615784        0.6833679242     after    119 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -169.84519829873818253        0.5312668733     after    120 steps, step:  0.69989E-01
 mylbfgs> Energy and RMS force=    -169.97310021813575531        0.4946790659     after    121 steps, step:  0.89536E-01
 mylbfgs> Energy and RMS force=    -170.11547336849471890        0.4998622251     after    122 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.22632879710570819        0.5581610639     after    123 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.36972579355159496        0.5901581866     after    124 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.48607657909477098        0.5662824332     after    125 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.58331030218306523        0.6295216608     after    126 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.67274015562836098        0.4382600071     after    127 steps, step:  0.53220E-01
 mylbfgs> Energy and RMS force=    -170.68760135608872019        0.5468977006     after    128 steps, step:  0.54127E-01
 mylbfgs> Energy and RMS force=    -170.74143008250496223        0.3426801927     after    129 steps, step:  0.50051E-01
 mylbfgs> Energy and RMS force=    -170.75916304625715725        0.3155779813     after    130 steps, step:  0.36431E-01
 mylbfgs> Energy and RMS force=    -170.78382988468442250        0.2978304518     after    131 steps, step:  0.39789E-01
 mylbfgs> Energy and RMS force=    -170.79752600585749178        0.3745716477     after    132 steps, step:  0.53580E-01
 mylbfgs> Energy and RMS force=    -170.82419692011603729        0.3504899622     after    133 steps, step:  0.59207E-01
 mylbfgs> Energy and RMS force=    -170.85879484214243007        0.2845438008     after    134 steps, step:  0.53721E-01
 mylbfgs> Energy and RMS force=    -170.88809906492585355        0.2995338336     after    135 steps, step:  0.48429E-01
 mylbfgs> Energy and RMS force=    -170.92441443476676000        0.2454359187     after    136 steps, step:  0.45954E-01
 mylbfgs> Energy and RMS force=    -170.95958806078189696        0.2206903155     after    137 steps, step:  0.56459E-01
 mylbfgs> Energy and RMS force=    -171.00468287618133445        0.2550689753     after    138 steps, step:  0.86303E-01
 mylbfgs> Energy and RMS force=    -171.05059817371673603        0.3063569632     after    139 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.07762892775568275        0.3759494831     after    140 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.12013219532283870        0.2658752154     after    141 steps, step:  0.36474E-01
 mylbfgs> Energy and RMS force=    -171.14289505912452682        0.2322003708     after    142 steps, step:  0.32798E-01
 mylbfgs> Energy and RMS force=    -171.16802754945209131        0.3256019933     after    143 steps, step:  0.63981E-01
 mylbfgs> Energy and RMS force=    -171.21201868822299730        0.4433669027     after    144 steps, step:  0.84718E-01
 mylbfgs> Energy and RMS force=    -171.29133610887149075        0.4852030539     after    145 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.37714738587789043        0.5454856008     after    146 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.50079698252841354        0.5875958526     after    147 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.60953367873381126        0.5859988579     after    148 steps, step:  0.73842E-01
 mylbfgs> Energy and RMS force=    -171.68033000161943846        0.6041013074     after    149 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.78683197313441156        0.6109620811     after    150 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.88955013423893092        0.5746349460     after    151 steps, step:  0.65041E-01
 mylbfgs> Energy and RMS force=    -171.96025149334982984        0.4392978980     after    152 steps, step:  0.47975E-01
 mylbfgs> Energy and RMS force=    -172.03234550725343865        0.4401794305     after    153 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.05302370076796592        0.4889520291     after    154 steps, step:  0.69435E-01
 mylbfgs> Energy and RMS force=    -172.11403163780369141        0.3256064735     after    155 steps, step:  0.51273E-01
 mylbfgs> Energy and RMS force=    -172.14480140429580501        0.2178641968     after    156 steps, step:  0.28706E-01
 mylbfgs> Energy and RMS force=    -172.17289069996860462        0.2259008423     after    157 steps, step:  0.54235E-01
 mylbfgs> Energy and RMS force=    -172.20865704803074436        0.2966635481     after    158 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.23210512945064465        0.3028915917     after    159 steps, step:  0.46861E-01
 mylbfgs> Energy and RMS force=    -172.24633932464919894        0.2968641970     after    160 steps, step:  0.40083E-01
 mylbfgs> Energy and RMS force=    -172.29196066967432444        0.3180556685     after    161 steps, step:  0.81610E-01
 mylbfgs> Energy and RMS force=    -172.32373628283008316        0.2666420630     after    162 steps, step:  0.43839E-01
 mylbfgs> Energy and RMS force=    -172.37777826500115452        0.3961447104     after    163 steps, step:  0.51813E-01
 mylbfgs> Energy and RMS force=    -172.46312546009392008        0.5735727553     after    164 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.55012210541673312        0.7110294945     after    165 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.66612341996949453        0.7887513824     after    166 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.83926950237366782        0.6996513099     after    167 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -173.01722615120630167        0.5404224069     after    168 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -173.07328795394349186        0.3966384906     after    169 steps, step:  0.73406E-01
 mylbfgs> Energy and RMS force=    -173.10935897785790871        0.2592403028     after    170 steps, step:  0.51318E-01
 mylbfgs> Energy and RMS force=    -173.12611036105647599        0.1435490872     after    171 steps, step:  0.24136E-01
 mylbfgs> Energy and RMS force=    -173.13105821805359597        0.9134369336E-01 after    172 steps, step:  0.11009E-01
 mylbfgs> Energy and RMS force=    -173.13284860349261862        0.5489416755E-01 after    173 steps, step:  0.64900E-02
 mylbfgs> Energy and RMS force=    -173.13376555625967512        0.2762130683E-01 after    174 steps, step:  0.41136E-02
 mylbfgs> Energy and RMS force=    -173.13413349781481543        0.2036604937E-01 after    175 steps, step:  0.34667E-02
 mylbfgs> Energy and RMS force=    -173.13425155805001054        0.1236615564E-01 after    176 steps, step:  0.16240E-02
 mylbfgs> Energy and RMS force=    -173.13429848515301046        0.6200829091E-02 after    177 steps, step:  0.10235E-02
 mylbfgs> Energy and RMS force=    -173.13431033849371943        0.3402478625E-02 after    178 steps, step:  0.58576E-03
 mylbfgs> Energy and RMS force=    -173.13431412475208049        0.2151032794E-02 after    179 steps, step:  0.24541E-03
 mylbfgs> Energy and RMS force=    -173.13431628494777215        0.1340400237E-02 after    180 steps, step:  0.23991E-03
 mylbfgs> Energy and RMS force=    -173.13431676423803651        0.8354765483E-03 after    181 steps, step:  0.11659E-03
 mylbfgs> Energy and RMS force=    -173.13431693938787248        0.3836506488E-03 after    182 steps, step:  0.74917E-04
 mylbfgs> Energy and RMS force=    -173.13431698730420294        0.2014295466E-03 after    183 steps, step:  0.31296E-04
 mylbfgs> Energy and RMS force=    -173.13431700214280795        0.1191816028E-03 after    184 steps, step:  0.15900E-04
 mylbfgs> Energy and RMS force=    -173.13431700704217064        0.7021034861E-04 after    185 steps, step:  0.11348E-04
 mylbfgs> Energy and RMS force=    -173.13431700839106497        0.3054975159E-04 after    186 steps, step:  0.50361E-05
 mylbfgs> Energy and RMS force=    -173.13431700869739416        0.1423431438E-04 after    187 steps, step:  0.20954E-05
 mylbfgs> Energy and RMS force=    -173.13431700879220898        0.9649563900E-05 after    188 steps, step:  0.15992E-05
 mylbfgs> Energy and RMS force=    -173.13431700882637188        0.4917173490E-05 after    189 steps, step:  0.83065E-06
 mylbfgs> Energy and RMS force=    -173.13431700883688791        0.2946616577E-05 after    190 steps, step:  0.54405E-06
 mylbfgs> Energy and RMS force=    -173.13431700884029851        0.2048767326E-05 after    191 steps, step:  0.29955E-06
 mylbfgs> Energy and RMS force=    -173.13431700884180486        0.1141540424E-05 after    192 steps, step:  0.17499E-06
 mylbfgs> Energy and RMS force=    -173.13431700884234488        0.6968041359E-06 after    193 steps, step:  0.11543E-06
 mylbfgs> Diagonal inverse Hessian elements are now         0.0066005199
 mylbfgs> Final energy is   -173.13431700884234    
 Minus side of path:                     194 steps. Energy=    -173.1343170       time=       0.04
 path> number of entries in EofS file=   275
 Frames will be dumped to path.xyz with probability     1.0000/    0.5181 steps on the plus/minus sides
 Transition state will be frame number     56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0119977 0.41715         -168.5948473  4.5395         -173.1343170   9.096   2.756   2.093  18.153
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 minpermdist> initial energy for structure A=                  -169.011997670959431 RMS=        0.000000954794588
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.279147169    
 minpermdist> final   energy for structure A=                  -169.011997670959460 RMS=        0.000000954794591
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.279147169     for      1 and      6
 minpermdist> initial energy for structure A=                  -169.011997670959460 RMS=        0.000000954794591
 minpermdist> initial energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.515061556    
 minpermdist> final   energy for structure A=                  -169.011997670959460 RMS=        0.000000954794592
 minpermdist> final   energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.515061556     for      2 and      6
 minpermdist> initial energy for structure A=                  -169.011997670959460 RMS=        0.000000954794592
 minpermdist> initial energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.778321178    
 minpermdist> final   energy for structure A=                  -169.011997670959431 RMS=        0.000000954794592
 minpermdist> final   energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.778321178     for      3 and      6
 minpermdist> initial energy for structure A=                  -169.011997670959431 RMS=        0.000000954794592
 minpermdist> initial energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.251609983    
 minpermdist> final   energy for structure A=                  -169.011997670959431 RMS=        0.000000954794594
 minpermdist> final   energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.251609983     for      4 and      6
 minpermdist> initial energy for structure A=                  -169.011997670959431 RMS=        0.000000954794594
 minpermdist> initial energy for structure B=                  -169.586963555257682 RMS=        0.000000891224924
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.716683211    
 minpermdist> final   energy for structure A=                  -169.011997670959460 RMS=        0.000000954794595
 minpermdist> final   energy for structure B=                  -169.586963555257682 RMS=        0.000000891224924
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.716683211     for      5 and      6
 minpermdist> initial energy for structure A=                  -173.134317008842345 RMS=        0.000000696804136
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.933555687    
 minpermdist> final   energy for structure A=                  -173.134317008842260 RMS=        0.000000696804113
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.933555687     for      1 and      7
 minpermdist> initial energy for structure A=                  -173.134317008842260 RMS=        0.000000696804113
 minpermdist> initial energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.778076822    
 minpermdist> final   energy for structure A=                  -173.134317008842231 RMS=        0.000000696804102
 minpermdist> final   energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.778076822     for      2 and      7
 minpermdist> initial energy for structure A=                  -173.134317008842231 RMS=        0.000000696804102
 minpermdist> initial energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.479125663    
 minpermdist> final   energy for structure A=                  -173.134317008842260 RMS=        0.000000696804107
 minpermdist> final   energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.479125663     for      3 and      7
 minpermdist> initial energy for structure A=                  -173.134317008842260 RMS=        0.000000696804107
 minpermdist> initial energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.816259646    
 minpermdist> final   energy for structure A=                  -173.134317008842260 RMS=        0.000000696804097
 minpermdist> final   energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.816259646     for      4 and      7
 minpermdist> initial energy for structure A=                  -173.134317008842260 RMS=        0.000000696804097
 minpermdist> initial energy for structure B=                  -169.586963555257682 RMS=        0.000000891224924
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.835411466    
 minpermdist> final   energy for structure A=                  -173.134317008842231 RMS=        0.000000696804112
 minpermdist> final   energy for structure B=                  -169.586963555257682 RMS=        0.000000891224924
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.835411466     for      5 and      7
 minpermdist> initial energy for structure A=                  -173.134317008842231 RMS=        0.000000696804112
 minpermdist> initial energy for structure B=                  -169.011997670959460 RMS=        0.000000954794595
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.182951828    
 minpermdist> final   energy for structure A=                  -173.134317008842288 RMS=        0.000000696804110
 minpermdist> final   energy for structure B=                  -169.011997670959460 RMS=        0.000000954794595
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.182951828     for      6 and      7
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.724015E+01  0.100000E+00  0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> a, b, c, d=     0.000000000        0.1000000000        0.3819660113E-01    0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.816158343394        -170.825296560535       -0.146262924422160E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.825296560545        -170.833216493261       -0.225462251685542E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.833216493269        -170.838985645178       -0.283153770857609E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.838985645184        -170.842884956439       -0.322146883463290E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.842884956443        -170.845422056378       -0.347517882853765E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.845422056380        -170.847038546153       -0.363682780606780E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.847038546155        -170.848056077055       -0.373858089622843E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.848056077056        -170.848691998417       -0.380217303247150E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.848691998418        -170.849087711298       -0.384174432051054E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.849087711298        -170.849333303015       -0.386630349219956E-01
 path> golden section + pushoff, energy, delta, step:     -170.849333303015       -0.386630349219956E-01    0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.84940935377480287        0.8361947336E-01 after      0 steps
 energy increase:    -170.849409353775     to     -170.721540995196     decreasing step to  0.79711266E-02
 mylbfgs> Energy and RMS force=    -170.85456816760196830        0.1299121413     after      1 steps, step:  0.79711E-02
 mylbfgs> Energy and RMS force=    -170.86733151123061702        0.2358314002     after      2 steps, step:  0.19801E-01
 mylbfgs> Energy and RMS force=    -170.93773762862909393        0.6779459771     after      3 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.99855158020619683         1.107349422     after      4 steps, step:  0.10000    
 energy increase:    -170.998551580206     to     -170.995141498036     decreasing step to  0.10000000E-01
 mylbfgs> Energy and RMS force=    -171.00214712059027988         1.150018649     after      5 steps, step:  0.10000E-01
 mylbfgs> Energy and RMS force=    -171.00310253543031536         1.388936269     after      6 steps, step:  0.57919E-01
 energy increase:    -171.003102535430     to     -171.002954457977     decreasing step to  0.28785168E-02
 mylbfgs> Energy and RMS force=    -171.00352817295853924         1.377709389     after      7 steps, step:  0.28785E-02
 mylbfgs> Energy and RMS force=    -171.00352122282424716         1.353103548     after      8 steps, step:  0.72735E-02
 mylbfgs> Energy and RMS force=    -171.00514649838635250         1.376114552     after      9 steps, step:  0.74453E-02
 mylbfgs> Energy and RMS force=    -171.00718339608056340         1.477159959     after     10 steps, step:  0.26216E-01
 mylbfgs> Energy and RMS force=    -171.00923071617228288         1.474195798     after     11 steps, step:  0.41500E-02
 mylbfgs> Energy and RMS force=    -171.01147483367236646         1.489088641     after     12 steps, step:  0.71599E-02
 mylbfgs> Energy and RMS force=    -171.01748807681002518         1.532835697     after     13 steps, step:  0.26879E-01
 mylbfgs> Energy and RMS force=    -171.02528309499987813         1.595127565     after     14 steps, step:  0.19932E-01
 mylbfgs> Energy and RMS force=    -171.03733058867840100         1.660965393     after     15 steps, step:  0.22347E-01
 mylbfgs> Energy and RMS force=    -171.06169911048758081         1.717116893     after     16 steps, step:  0.30143E-01
 mylbfgs> Energy and RMS force=    -171.09939532524202832         1.687256472     after     17 steps, step:  0.24834E-01
 mylbfgs> Energy and RMS force=    -171.18861914967374105         1.529789339     after     18 steps, step:  0.51702E-01
 mylbfgs> Energy and RMS force=    -171.25538005812239817         1.359025649     after     19 steps, step:  0.72446E-01
 mylbfgs> Energy and RMS force=    -171.37625507846135520        0.8348165817     after     20 steps, step:  0.19279E-01
 mylbfgs> Energy and RMS force=    -171.44787223362638429        0.8033593063     after     21 steps, step:  0.66868E-01
 mylbfgs> Energy and RMS force=    -171.50945857022898622        0.7940249864     after     22 steps, step:  0.62270E-01
 mylbfgs> Energy and RMS force=    -171.61254590519308749        0.5393794703     after     23 steps, step:  0.53394E-01
 mylbfgs> Energy and RMS force=    -171.69744458558716360        0.3252229053     after     24 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.70869623467743281        0.3684894051     after     25 steps, step:  0.19499E-01
 mylbfgs> Energy and RMS force=    -171.72064383536638843        0.1803982865     after     26 steps, step:  0.10984E-01
 mylbfgs> Energy and RMS force=    -171.72841359154853080        0.1289189930     after     27 steps, step:  0.69319E-02
 mylbfgs> Energy and RMS force=    -171.73934461650136996        0.1479398392     after     28 steps, step:  0.17155E-01
 mylbfgs> Energy and RMS force=    -171.74750701615857906        0.1436545106     after     29 steps, step:  0.17077E-01
 mylbfgs> Energy and RMS force=    -171.75446794640447479        0.2235918482     after     30 steps, step:  0.34468E-01
 mylbfgs> Energy and RMS force=    -171.76232145021461406        0.1464904697     after     31 steps, step:  0.17728E-01
 mylbfgs> Energy and RMS force=    -171.77456785068832801        0.2235120778     after     32 steps, step:  0.40506E-01
 mylbfgs> Energy and RMS force=    -171.81305394993836444        0.4646068803     after     33 steps, step:  0.10000    
Search direction has positive projection onto gradient     0.1076681466     reversing step
 mylbfgs> Energy and RMS force=    -171.88056232239486576        0.7172492980     after     34 steps, step:  0.10000    
Search direction has positive projection onto gradient     0.9999356580E-01 reversing step
 mylbfgs> Energy and RMS force=    -171.95467231365665839         1.021729969     after     35 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.02272210354729509         1.314537159     after     36 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.10285098613948662         1.474785097     after     37 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.18363246637795783         1.617795549     after     38 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.54018507367743496         1.140447096     after     39 steps, step:  0.72522E-01
 mylbfgs> Energy and RMS force=    -172.79562857848122803        0.5084927166     after     40 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.85870973999951161        0.6238263722     after     41 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.93301740605301120        0.2394158049     after     42 steps, step:  0.38336E-01
 mylbfgs> Energy and RMS force=    -172.94552914807422894        0.1505271310     after     43 steps, step:  0.15810E-01
 mylbfgs> Energy and RMS force=    -172.95512161172129595        0.8635563900E-01 after     44 steps, step:  0.20726E-01
 mylbfgs> Energy and RMS force=    -172.95721395057927339        0.8816807479E-01 after     45 steps, step:  0.17710E-01
 mylbfgs> Energy and RMS force=    -172.95834464375707284        0.2891229707E-01 after     46 steps, step:  0.39256E-02
 mylbfgs> Energy and RMS force=    -172.95847027968380871        0.1360165326E-01 after     47 steps, step:  0.14120E-02
 mylbfgs> Energy and RMS force=    -172.95853647009349174        0.1077636929E-01 after     48 steps, step:  0.10816E-02
 mylbfgs> Energy and RMS force=    -172.95860273989376310        0.1129537836E-01 after     49 steps, step:  0.15032E-02
 mylbfgs> Energy and RMS force=    -172.95861990642927708        0.8489382761E-02 after     50 steps, step:  0.85184E-03
 mylbfgs> Energy and RMS force=    -172.95863042546389465        0.2412097400E-02 after     51 steps, step:  0.30523E-03
 mylbfgs> Energy and RMS force=    -172.95863215861382400        0.1224571144E-02 after     52 steps, step:  0.12769E-03
 mylbfgs> Energy and RMS force=    -172.95863288051384643        0.7471971861E-03 after     53 steps, step:  0.10667E-03
 mylbfgs> Energy and RMS force=    -172.95863314142545164        0.8150403907E-03 after     54 steps, step:  0.90616E-04
 mylbfgs> Energy and RMS force=    -172.95863326822939143        0.4678871178E-03 after     55 steps, step:  0.57753E-04
 mylbfgs> Energy and RMS force=    -172.95863331959154152        0.2891150176E-03 after     56 steps, step:  0.16472E-04
 mylbfgs> Energy and RMS force=    -172.95863337810288840        0.1967270393E-03 after     57 steps, step:  0.38937E-04
 mylbfgs> Energy and RMS force=    -172.95863339081162735        0.3244114484E-03 after     58 steps, step:  0.35733E-04
 mylbfgs> Energy and RMS force=    -172.95863340317856682        0.7103070058E-04 after     59 steps, step:  0.81101E-05
 mylbfgs> Energy and RMS force=    -172.95863340429983168        0.4265262146E-04 after     60 steps, step:  0.29833E-05
 mylbfgs> Energy and RMS force=    -172.95863340522603835        0.3951871053E-04 after     61 steps, step:  0.31352E-05
 mylbfgs> Energy and RMS force=    -172.95863340645902895        0.4089607105E-04 after     62 steps, step:  0.58123E-05
 mylbfgs> Energy and RMS force=    -172.95863340715970935        0.5967087290E-04 after     63 steps, step:  0.80515E-05
 mylbfgs> Energy and RMS force=    -172.95863340779686723        0.1990967005E-04 after     64 steps, step:  0.37758E-05
 mylbfgs> Energy and RMS force=    -172.95863340792581653        0.9546649083E-05 after     65 steps, step:  0.11472E-05
 mylbfgs> Energy and RMS force=    -172.95863340797828300        0.5926878882E-05 after     66 steps, step:  0.10572E-05
 mylbfgs> Energy and RMS force=    -172.95863340798806007        0.7078267470E-05 after     67 steps, step:  0.72694E-06
 mylbfgs> Energy and RMS force=    -172.95863340799556340        0.1958015296E-05 after     68 steps, step:  0.21700E-06
 mylbfgs> Energy and RMS force=    -172.95863340799664343        0.1075199862E-05 after     69 steps, step:  0.10672E-06
 mylbfgs> Energy and RMS force=    -172.95863340799724028        0.7667220830E-06 after     70 steps, step:  0.94114E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0043486966
 mylbfgs> Final energy is   -172.95863340799724    
 Plus  side of path:                      71 steps. Energy=    -172.9586334       time=       0.01
 golden> a, b, c, d=     0.000000000       -0.1000000000       -0.3819660113E-01   -0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.815683688165        -170.823283767677       -0.126134995840630E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.823283767685        -170.829411143935       -0.187408758421839E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.829411143941        -170.833663244216       -0.229929761230494E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.833663244220        -170.836447773920       -0.257775058272500E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.836447773922        -170.838223250289       -0.275529821962550E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.838223250290        -170.839340101796       -0.286698337034750E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.839340101797        -170.840037510165       -0.293672420725670E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.840037510166        -170.840471191546       -0.298009234534220E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.840471191546        -170.840740219513       -0.300699514200744E-01
 golden> energy at ts, C and D and diff=    -170.810670268093        -170.840740219513        -170.840906865011       -0.302365969183995E-01
 path> golden section - pushoff, energy, delta, step:     -170.840906865011       -0.302365969183995E-01   -0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -170.84095841920046155        0.6333305298E-01 after      0 steps
 energy increase:    -170.840958419200     to     -170.781468589184     decreasing step to  0.45726262E-02
 mylbfgs> Energy and RMS force=    -170.84314835715699132        0.7441004453E-01 after      1 steps, step:  0.45726E-02
 mylbfgs> Energy and RMS force=    -170.84745916827671408        0.1116728443     after      2 steps, step:  0.99203E-02
 mylbfgs> Energy and RMS force=    -170.86863335384444440        0.2739633117     after      3 steps, step:  0.51687E-01
 mylbfgs> Energy and RMS force=    -170.91426983048006605        0.4754422432     after      4 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.95425330741869629        0.6255392444     after      5 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.97418358792546655        0.7233456417     after      6 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -170.97887070640615548        0.7458569059     after      7 steps, step:  0.68349E-01
Search direction has positive projection onto gradient     0.3072212923E-01 reversing step
 energy increase:    -170.978870706406     to     -170.978664225163     decreasing step to  0.10136850E-02
 mylbfgs> Energy and RMS force=    -170.97909183444707537        0.7415023351     after      8 steps, step:  0.10137E-02
 mylbfgs> Energy and RMS force=    -170.97984768607088313        0.7046340668     after      9 steps, step:  0.19373E-01
 mylbfgs> Energy and RMS force=    -170.98076462498673322        0.6877304339     after     10 steps, step:  0.70776E-02
 mylbfgs> Energy and RMS force=    -170.98799404616181619        0.6001872139     after     11 steps, step:  0.35106E-01
 mylbfgs> Energy and RMS force=    -171.00113451019009858        0.5636803690     after     12 steps, step:  0.12720E-01
 mylbfgs> Energy and RMS force=    -171.03850736344062966        0.5340237642     after     13 steps, step:  0.42008E-01
 mylbfgs> Energy and RMS force=    -171.09087041836406229        0.5665379925     after     14 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.14858420337782263        0.4873773501     after     15 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.19528308226807667        0.3845248343     after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.30698544204636846        0.2873541211     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.38537003179044405        0.2849217294     after     18 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.39238139093521340        0.3902611160     after     19 steps, step:  0.60642E-01
 mylbfgs> Energy and RMS force=    -171.41697220583930061        0.4416408254E-01 after     20 steps, step:  0.21114E-01
 mylbfgs> Energy and RMS force=    -171.41734574574309136        0.2445410825E-01 after     21 steps, step:  0.28904E-02
 mylbfgs> Energy and RMS force=    -171.41751385050940826        0.1155628395E-01 after     22 steps, step:  0.20972E-02
 mylbfgs> Energy and RMS force=    -171.41758608508683892        0.1067343341E-01 after     23 steps, step:  0.31919E-02
 mylbfgs> Energy and RMS force=    -171.41761654577669560        0.1008405004E-01 after     24 steps, step:  0.12312E-02
 mylbfgs> Energy and RMS force=    -171.41763344978718919        0.4034508295E-02 after     25 steps, step:  0.64171E-03
 mylbfgs> Energy and RMS force=    -171.41763654881393109        0.1428376291E-02 after     26 steps, step:  0.40327E-03
 mylbfgs> Energy and RMS force=    -171.41763725028937415        0.8441529802E-03 after     27 steps, step:  0.10023E-03
 mylbfgs> Energy and RMS force=    -171.41763763971479761        0.5499417498E-03 after     28 steps, step:  0.12037E-03
 mylbfgs> Energy and RMS force=    -171.41763755645268930        0.1087098012E-02 after     29 steps, step:  0.55952E-04
 mylbfgs> Energy and RMS force=    -171.41763769483151236        0.1396142416E-03 after     30 steps, step:  0.39248E-04
 mylbfgs> Energy and RMS force=    -171.41763769951734275        0.9532062612E-04 after     31 steps, step:  0.41118E-05
 mylbfgs> Energy and RMS force=    -171.41763770589716387        0.4958028384E-04 after     32 steps, step:  0.12026E-04
 mylbfgs> Energy and RMS force=    -171.41763770753848917        0.6611568175E-04 after     33 steps, step:  0.59385E-05
 mylbfgs> Energy and RMS force=    -171.41763770927178712        0.3519086107E-04 after     34 steps, step:  0.92652E-05
 mylbfgs> Energy and RMS force=    -171.41763770993242133        0.2218081174E-04 after     35 steps, step:  0.38115E-05
 mylbfgs> Energy and RMS force=    -171.41763771019489582        0.1404019393E-04 after     36 steps, step:  0.39507E-05
 mylbfgs> Energy and RMS force=    -171.41763771022070273        0.1363076438E-04 after     37 steps, step:  0.98530E-06
 mylbfgs> Energy and RMS force=    -171.41763771024457697        0.2355753159E-05 after     38 steps, step:  0.42166E-06
 mylbfgs> Energy and RMS force=    -171.41763771024562857        0.9377106140E-06 after     39 steps, step:  0.79082E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0022615819
 mylbfgs> Final energy is   -171.41763771024563    
 Minus side of path:                      40 steps. Energy=    -171.4176377       time=       0.01
 path> number of entries in EofS file=   112
 Frames will be dumped to path.xyz with probability     1.0000/    1.0000 steps on the plus/minus sides
 Transition state will be frame number     53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.9586334  2.1480         -170.8106703 0.60697         -171.4176377   3.384   1.875   1.798  21.132
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 minpermdist> initial energy for structure A=                  -172.958633407997240 RMS=        0.000000766722083
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     3.127872043    
 minpermdist> final   energy for structure A=                  -172.958633407997212 RMS=        0.000000766722080
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     3.127872043     for      1 and      8
 minpermdist> initial energy for structure A=                  -172.958633407997212 RMS=        0.000000766722080
 minpermdist> initial energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.515684146    
 minpermdist> final   energy for structure A=                  -172.958633407997240 RMS=        0.000000766722085
 minpermdist> final   energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.515684146     for      2 and      8
 minpermdist> initial energy for structure A=                  -172.958633407997240 RMS=        0.000000766722085
 minpermdist> initial energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.820001479    
 minpermdist> final   energy for structure A=                  -172.958633407997240 RMS=        0.000000766722084
 minpermdist> final   energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.820001479     for      3 and      8
 minpermdist> initial energy for structure A=                  -172.958633407997240 RMS=        0.000000766722084
 minpermdist> initial energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.879677604    
 minpermdist> final   energy for structure A=                  -172.958633407997212 RMS=        0.000000766722080
 minpermdist> final   energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.879677604     for      4 and      8
 minpermdist> initial energy for structure A=                  -172.958633407997212 RMS=        0.000000766722080
 minpermdist> initial energy for structure B=                  -169.586963555257682 RMS=        0.000000891224924
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.280997004    
 minpermdist> final   energy for structure A=                  -172.958633407997240 RMS=        0.000000766722079
 minpermdist> final   energy for structure B=                  -169.586963555257682 RMS=        0.000000891224924
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.280997004     for      5 and      8
 minpermdist> initial energy for structure A=                  -172.958633407997240 RMS=        0.000000766722079
 minpermdist> initial energy for structure B=                  -169.011997670959460 RMS=        0.000000954794595
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.623147815    
 minpermdist> final   energy for structure A=                  -172.958633407997183 RMS=        0.000000766722076
 minpermdist> final   energy for structure B=                  -169.011997670959460 RMS=        0.000000954794595
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.623147815     for      6 and      8
 minpermdist> initial energy for structure A=                  -172.958633407997183 RMS=        0.000000766722076
 minpermdist> initial energy for structure B=                  -173.134317008842288 RMS=        0.000000696804110
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.466450319    
 minpermdist> final   energy for structure A=                  -172.958633407997240 RMS=        0.000000766722082
 minpermdist> final   energy for structure B=                  -173.134317008842288 RMS=        0.000000696804110
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.466450319     for      7 and      8
 minpermdist> initial energy for structure A=                  -171.417637710245629 RMS=        0.000000937710614
 minpermdist> initial energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.916139968    
 minpermdist> final   energy for structure A=                  -171.417637710245600 RMS=        0.000000937710580
 minpermdist> final   energy for structure B=                  -173.928426590628618 RMS=        0.000000006025239
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.916139968     for      1 and      9
 minpermdist> initial energy for structure A=                  -171.417637710245600 RMS=        0.000000937710580
 minpermdist> initial energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.853997147    
 minpermdist> final   energy for structure A=                  -171.417637710245657 RMS=        0.000000937710579
 minpermdist> final   energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.853997147     for      2 and      9
 minpermdist> initial energy for structure A=                  -171.417637710245657 RMS=        0.000000937710579
 minpermdist> initial energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.743494235    
 minpermdist> final   energy for structure A=                  -171.417637710245600 RMS=        0.000000937710574
 minpermdist> final   energy for structure B=                  -170.779034297735109 RMS=        0.000000415371063
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.743494235     for      3 and      9
 minpermdist> initial energy for structure A=                  -171.417637710245600 RMS=        0.000000937710574
 minpermdist> initial energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.847863774    
 minpermdist> final   energy for structure A=                  -171.417637710245572 RMS=        0.000000937710562
 minpermdist> final   energy for structure B=                  -169.031862237632481 RMS=        0.000000770077501
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.847863774     for      4 and      9
 minpermdist> initial energy for structure A=                  -171.417637710245572 RMS=        0.000000937710562
 minpermdist> initial energy for structure B=                  -169.586963555257682 RMS=        0.000000891224924
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.849177435    
 minpermdist> final   energy for structure A=                  -171.417637710245572 RMS=        0.000000937710549
 minpermdist> final   energy for structure B=                  -169.586963555257682 RMS=        0.000000891224924
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.849177435     for      5 and      9
 minpermdist> initial energy for structure A=                  -171.417637710245572 RMS=        0.000000937710549
 minpermdist> initial energy for structure B=                  -169.011997670959460 RMS=        0.000000954794595
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.531260358    
 minpermdist> final   energy for structure A=                  -171.417637710245657 RMS=        0.000000937710555
 minpermdist> final   energy for structure B=                  -169.011997670959460 RMS=        0.000000954794595
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.531260358     for      6 and      9
 minpermdist> initial energy for structure A=                  -171.417637710245657 RMS=        0.000000937710555
 minpermdist> initial energy for structure B=                  -173.134317008842288 RMS=        0.000000696804110
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     2.286656649    
 minpermdist> final   energy for structure A=                  -171.417637710245629 RMS=        0.000000937710549
 minpermdist> final   energy for structure B=                  -173.134317008842288 RMS=        0.000000696804110
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     2.286656649     for      7 and      9
 minpermdist> initial energy for structure A=                  -171.417637710245629 RMS=        0.000000937710549
 minpermdist> initial energy for structure B=                  -172.958633407997240 RMS=        0.000000766722082
 minpermdist> inverting geometry for comparison with target
 minpermdist> Best distance=     1.835553415    
 minpermdist> final   energy for structure A=                  -171.417637710245657 RMS=        0.000000937710563
 minpermdist> final   energy for structure B=                  -172.958633407997240 RMS=        0.000000766722082
 addnewmin> distance from MINPERMDIST/NEWMINDIST=     1.835553415     for      8 and      9
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 bfgsts> resetting maximum uphill step size to     0.1000000000    

 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step     Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.215507E+02  0.100000E+00  0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> a, b, c, d=     0.000000000        0.1000000000        0.3819660113E-01    0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.040494533028        -171.065341562784       -0.404685827221840E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.065341562811        -171.086139081011       -0.612661009494104E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.086139081032        -171.100942377155       -0.760693970930788E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.100942377169        -171.110799107095       -0.859261270331046E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.110799107104        -171.117151543275       -0.922785632136822E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.117151543281        -171.121174681450       -0.963017013882563E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.121174681453        -171.123697615083       -0.988246350217139E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.123697615086        -171.125270670292       -0.100397690230068    
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.125270670293        -171.126248107115       -0.101375127053586    
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.126248107116        -171.126854187753       -0.101981207691722    
 path> golden section + pushoff, energy, delta, step:     -171.126854187753       -0.101981207691722        0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -171.12704178395421195        0.1875085115     after      0 steps
 mylbfgs> Energy and RMS force=    -171.32203768931159971        0.8529922472     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.43632586069949753         1.486257222     after      2 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.57504363521380242        0.8444682363     after      3 steps, step:  0.54394E-01
 mylbfgs> Energy and RMS force=    -171.63502413521302969        0.4565890142     after      4 steps, step:  0.40698E-01
 mylbfgs> Energy and RMS force=    -171.66717812703350887        0.2083056155     after      5 steps, step:  0.26119E-01
 mylbfgs> Energy and RMS force=    -171.67979377256875750        0.1415327410     after      6 steps, step:  0.10737E-01
 mylbfgs> Energy and RMS force=    -171.69619960281045223        0.1720510455     after      7 steps, step:  0.19766E-01
 mylbfgs> Energy and RMS force=    -171.71435017427992875        0.2248230836     after      8 steps, step:  0.27787E-01
 mylbfgs> Energy and RMS force=    -171.74340456288362589        0.2313453577     after      9 steps, step:  0.52258E-01
 mylbfgs> Energy and RMS force=    -171.78068428504931831        0.2399076939     after     10 steps, step:  0.71347E-01
 mylbfgs> Energy and RMS force=    -171.81361771163335561        0.2784151038     after     11 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.84447904902194182        0.2372025745     after     12 steps, step:  0.36682E-01
 mylbfgs> Energy and RMS force=    -171.90097686927214227        0.3513579994     after     13 steps, step:  0.60695E-01
 mylbfgs> Energy and RMS force=    -171.98090965709050693        0.5738051236     after     14 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.07394938505532878        0.8209652961     after     15 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.18870933478729057         1.040859769     after     16 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.32346928413298315         1.176025475     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.47272696315323515         1.240727173     after     18 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.68968912675740057         1.080747588     after     19 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -173.07580983817268816        0.6535951242     after     20 steps, step:  0.93593E-01
 mylbfgs> Energy and RMS force=    -173.11722796705507221        0.7810160723     after     21 steps, step:  0.67613E-01
 mylbfgs> Energy and RMS force=    -173.17314349793068118        0.6273388541     after     22 steps, step:  0.80150E-01
 mylbfgs> Energy and RMS force=    -173.22393098761702390        0.1839329076     after     23 steps, step:  0.45346E-01
 mylbfgs> Energy and RMS force=    -173.23569242909428567        0.1157435421     after     24 steps, step:  0.15613E-01
 mylbfgs> Energy and RMS force=    -173.24391316088042458        0.8738754003E-01 after     25 steps, step:  0.10473E-01
 mylbfgs> Energy and RMS force=    -173.24989493424115494        0.8211772223E-01 after     26 steps, step:  0.16460E-01
 mylbfgs> Energy and RMS force=    -173.25022658679347387        0.1268085990     after     27 steps, step:  0.87472E-02
 mylbfgs> Energy and RMS force=    -173.25177532453255935        0.3248704704E-01 after     28 steps, step:  0.34565E-02
 mylbfgs> Energy and RMS force=    -173.25195856237954217        0.1940826139E-01 after     29 steps, step:  0.10514E-02
 mylbfgs> Energy and RMS force=    -173.25215961460617109        0.1605374836E-01 after     30 steps, step:  0.19054E-02
 mylbfgs> Energy and RMS force=    -173.25232504554617208        0.2204897708E-01 after     31 steps, step:  0.27606E-02
 mylbfgs> Energy and RMS force=    -173.25230649178229214        0.2329287758E-01 after     32 steps, step:  0.14521E-02
 mylbfgs> Energy and RMS force=    -173.25237601626039918        0.2147891046E-02 after     33 steps, step:  0.93483E-03
 mylbfgs> Energy and RMS force=    -173.25237707206383675        0.1404839820E-02 after     34 steps, step:  0.70743E-04
 mylbfgs> Energy and RMS force=    -173.25237821717428233        0.6476636600E-03 after     35 steps, step:  0.13767E-03
 mylbfgs> Energy and RMS force=    -173.25237839910431603        0.2575767218E-03 after     36 steps, step:  0.63720E-04
 mylbfgs> Energy and RMS force=    -173.25237838887917974        0.4680129676E-03 after     37 steps, step:  0.27228E-04
 mylbfgs> Energy and RMS force=    -173.25237841443779985        0.4107826177E-04 after     38 steps, step:  0.11601E-04
 mylbfgs> Energy and RMS force=    -173.25237841487137302        0.2935592562E-04 after     39 steps, step:  0.24649E-05
 mylbfgs> Energy and RMS force=    -173.25237841533464689        0.1678282893E-04 after     40 steps, step:  0.31548E-05
 mylbfgs> Energy and RMS force=    -173.25237841543830086        0.1481839741E-04 after     41 steps, step:  0.16740E-05
 mylbfgs> Energy and RMS force=    -173.25237841550202234        0.9709637393E-05 after     42 steps, step:  0.75465E-06
 mylbfgs> Energy and RMS force=    -173.25237841558347895        0.8567519734E-05 after     43 steps, step:  0.18157E-05
 mylbfgs> Energy and RMS force=    -173.25237841561261121        0.1503093116E-04 after     44 steps, step:  0.16594E-05
 mylbfgs> Energy and RMS force=    -173.25237841564251084        0.4512282344E-05 after     45 steps, step:  0.58758E-06
 mylbfgs> Energy and RMS force=    -173.25237841564748464        0.1844939629E-05 after     46 steps, step:  0.20810E-06
 mylbfgs> Energy and RMS force=    -173.25237841564876362        0.1112411756E-05 after     47 steps, step:  0.13203E-06
 mylbfgs> Energy and RMS force=    -173.25237841564933206        0.1387553893E-05 after     48 steps, step:  0.11547E-06
 mylbfgs> Energy and RMS force=    -173.25237841564975838        0.6914952612E-06 after     49 steps, step:  0.72935E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0032882260
 mylbfgs> Final energy is   -173.25237841564976    
 Plus  side of path:                      50 steps. Energy=    -173.2523784       time=       0.01
 golden> a, b, c, d=     0.000000000       -0.1000000000       -0.3819660113E-01   -0.6180339887E-01 initially
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.040490467129        -171.065323577707       -0.404505976451617E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.065323577734        -171.086103876340       -0.612308962780048E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.086103876360        -171.100891916471       -0.760189364091559E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.100891916485        -171.110737079562       -0.858640994999860E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.110737079571        -171.117081450653       -0.922084705915722E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.117081450659        -171.121099229006       -0.962262489449301E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.121099229010        -171.123618700485       -0.987457204234659E-01
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.123618700487        -171.125189557306       -0.100316577244115    
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.125189557307        -171.126165612682       -0.101292632620385    
 golden> energy at ts, C and D and diff=    -171.024872980062        -171.126165612683        -171.126770830755       -0.101897850693405    
 path> golden section - pushoff, energy, delta, step:     -171.126770830755       -0.101897850693405       -0.995934690628392E-01
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -171.12695815904382357        0.1872695475     after      0 steps
 mylbfgs> Energy and RMS force=    -171.31977086090370221        0.8700739856     after      1 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.43093878910408989         1.505115294     after      2 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.57380259155411295        0.8341441066     after      3 steps, step:  0.51156E-01
 mylbfgs> Energy and RMS force=    -171.62414018726346399        0.4786637667     after      4 steps, step:  0.41152E-01
 mylbfgs> Energy and RMS force=    -171.65994162520368604        0.2082614886     after      5 steps, step:  0.28608E-01
 mylbfgs> Energy and RMS force=    -171.67227356902404267        0.1369570711     after      6 steps, step:  0.10179E-01
 mylbfgs> Energy and RMS force=    -171.68704042842549029        0.1562546465     after      7 steps, step:  0.18766E-01
 mylbfgs> Energy and RMS force=    -171.70026033420825229        0.2114331572     after      8 steps, step:  0.23581E-01
 mylbfgs> Energy and RMS force=    -171.71707570709614288        0.1624679894     after      9 steps, step:  0.31378E-01
 mylbfgs> Energy and RMS force=    -171.73647945555822503        0.1285068075     after     10 steps, step:  0.36303E-01
 mylbfgs> Energy and RMS force=    -171.75463367154961247        0.1916417519     after     11 steps, step:  0.55987E-01
 mylbfgs> Energy and RMS force=    -171.76331432996852300        0.1878186622     after     12 steps, step:  0.41752E-01
 mylbfgs> Energy and RMS force=    -171.77015652293763992        0.9001796740E-01 after     13 steps, step:  0.70674E-02
 mylbfgs> Energy and RMS force=    -171.77580994259832892        0.9001435094E-01 after     14 steps, step:  0.11943E-01
 mylbfgs> Energy and RMS force=    -171.78354464529158463        0.1529651826     after     15 steps, step:  0.26248E-01
 mylbfgs> Energy and RMS force=    -171.81714999835816116        0.3793272542     after     16 steps, step:  0.10000    
Search direction has positive projection onto gradient     0.1168579353     reversing step
 mylbfgs> Energy and RMS force=    -171.86716016771961790        0.6143912627     after     17 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -171.89603446779170781        0.9156275921     after     18 steps, step:  0.10000    
 energy increase:    -171.896034467792     to     -171.892351853275     decreasing step to  0.26682054E-02
 mylbfgs> Energy and RMS force=    -171.89854487184794607        0.9284885841     after     19 steps, step:  0.26682E-02
 mylbfgs> Energy and RMS force=    -171.91020223217168450        0.9512798287     after     20 steps, step:  0.90027E-02
 mylbfgs> Energy and RMS force=    -171.92023637610336095        0.9707369530     after     21 steps, step:  0.91918E-02
 mylbfgs> Energy and RMS force=    -171.94284690828214934        0.9980081387     after     22 steps, step:  0.18410E-01
 mylbfgs> Energy and RMS force=    -171.98745943080197662         1.051824100     after     23 steps, step:  0.38074E-01
 mylbfgs> Energy and RMS force=    -172.07631950702048584         1.119557714     after     24 steps, step:  0.73180E-01
 mylbfgs> Energy and RMS force=    -172.21019848502461969         1.053687953     after     25 steps, step:  0.79373E-01
 mylbfgs> Energy and RMS force=    -172.41420973056088428        0.9728870823     after     26 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.64886195520566048        0.8460625253     after     27 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.82603033313827723        0.6555584989     after     28 steps, step:  0.10000    
 mylbfgs> Energy and RMS force=    -172.87258977699940488        0.5477197122     after     29 steps, step:  0.64141E-01
 mylbfgs> Energy and RMS force=    -172.92175997994277736        0.3286002703     after     30 steps, step:  0.24393E-01
 mylbfgs> Energy and RMS force=    -172.93715571373667217        0.1585071341     after     31 steps, step:  0.16428E-01
 mylbfgs> Energy and RMS force=    -172.94705136014570712        0.1085884387     after     32 steps, step:  0.10403E-01
 mylbfgs> Energy and RMS force=    -172.95634469900272734        0.8748170588E-01 after     33 steps, step:  0.22561E-01
 energy increase:    -172.956344699003     to     -172.954493256533     decreasing step to  0.13747279E-02
 mylbfgs> Energy and RMS force=    -172.95696993319629087        0.6798580034E-01 after     34 steps, step:  0.13747E-02
 mylbfgs> Energy and RMS force=    -172.95825104651819970        0.2785694993E-01 after     35 steps, step:  0.73487E-02
 mylbfgs> Energy and RMS force=    -172.95845180917015682        0.2435506843E-01 after     36 steps, step:  0.16383E-02
 mylbfgs> Energy and RMS force=    -172.95859863978304816        0.1073700733E-01 after     37 steps, step:  0.16303E-02
 mylbfgs> Energy and RMS force=    -172.95862854473730863        0.5022679758E-02 after     38 steps, step:  0.98198E-03
 mylbfgs> Energy and RMS force=    -172.95863169679165594        0.3058875144E-02 after     39 steps, step:  0.23906E-03
 mylbfgs> Energy and RMS force=    -172.95863286899498235        0.9630145176E-03 after     40 steps, step:  0.86605E-04
 mylbfgs> Energy and RMS force=    -172.95863313418905705        0.5674320201E-03 after     41 steps, step:  0.48098E-04
 mylbfgs> Energy and RMS force=    -172.95863329218531135        0.3419808704E-03 after     42 steps, step:  0.52661E-04
 mylbfgs> Energy and RMS force=    -172.95863334480856111        0.3902462291E-03 after     43 steps, step:  0.38361E-04
 mylbfgs> Energy and RMS force=    -172.95863337595707776        0.1620948718E-03 after     44 steps, step:  0.21252E-04
 mylbfgs> Energy and RMS force=    -172.95863338628197425        0.1313216453E-03 after     45 steps, step:  0.12203E-04
 mylbfgs> Energy and RMS force=    -172.95863339698291838        0.1159043982E-03 after     46 steps, step:  0.16299E-04
 mylbfgs> Energy and RMS force=    -172.95863339507499745        0.3054815012E-03 after     47 steps, step:  0.27900E-04
 mylbfgs> Energy and RMS force=    -172.95863340623560589        0.4470453528E-04 after     48 steps, step:  0.84142E-05
 mylbfgs> Energy and RMS force=    -172.95863340673616904        0.2492273296E-04 after     49 steps, step:  0.20973E-05
 mylbfgs> Energy and RMS force=    -172.95863340711642309        0.2188113268E-04 after     50 steps, step:  0.24669E-05
 mylbfgs> Energy and RMS force=    -172.95863340744219272        0.3511112213E-04 after     51 steps, step:  0.34448E-05
 mylbfgs> Energy and RMS force=    -172.95863340775963479        0.1894073500E-04 after     52 steps, step:  0.30597E-05
 mylbfgs> Energy and RMS force=    -172.95863340792533336        0.1079584523E-04 after     53 steps, step:  0.23055E-05
 mylbfgs> Energy and RMS force=    -172.95863340797251340        0.8792076863E-05 after     54 steps, step:  0.13446E-05
 mylbfgs> Energy and RMS force=    -172.95863340798968011        0.3489158454E-05 after     55 steps, step:  0.45396E-06
 mylbfgs> Energy and RMS force=    -172.95863340799351704        0.2218912032E-05 after     56 steps, step:  0.18258E-06
 mylbfgs> Energy and RMS force=    -172.95863340799661501        0.1545600920E-05 after     57 steps, step:  0.26909E-06
 mylbfgs> Energy and RMS force=    -172.95863340799692764        0.2042647379E-05 after     58 steps, step:  0.18913E-06
 mylbfgs> Energy and RMS force=    -172.95863340799752450        0.4766898324E-06 after     59 steps, step:  0.53365E-07
 mylbfgs> Diagonal inverse Hessian elements are now         0.0033816953
 mylbfgs> Final energy is   -172.95863340799752    
 Minus side of path:                      60 steps. Energy=    -172.9586334       time=       0.01
 path> number of entries in EofS file=   111
 Frames will be dumped to path.xyz with probability     1.0000/    1.0000 steps on the plus/minus sides
 Transition state will be frame number     36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.2523784  2.2275         -171.0248730  1.9338         -172.9586334   3.415   1.516   1.467  25.909
 minpermdist> initial energy for structure A=                  -173.252378415649758 RMS=        0.000000691495261
 minpermdist> initial energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
 minpermdist> Best distance=     0.000000000    
 minpermdist> final   energy for structure A=                  -173.252378415649730 RMS=        0.000000691495266
 minpermdist> final   energy for structure B=                  -173.252378415649929 RMS=        0.000000007462757
isnewmin> minimum distance=     0.000000000    
isnewmin> MINPOS=     2
 minpermdist> initial energy for structure A=                  -172.958633407997525 RMS=        0.000000476689832
 minpermdist> initial energy for structure B=                  -172.958633407997240 RMS=        0.000000766722082
 minpermdist> Best distance=    0.1886662861E-06
 minpermdist> final   energy for structure A=                  -172.958633407997581 RMS=        0.000000476689821
 minpermdist> final   energy for structure B=                  -172.958633407997240 RMS=        0.000000766722082
isnewmin> minimum distance=    0.1886662861E-06
isnewmin> MINPOS=     8
        Known (#2)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.
 Number of allowed connection steps reached - exit newconnect
 bestpath> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     14.102    
 bestpath> The unconnected minima in the chain and their distances are:
     8        1.47     7     6        2.28     1 potential> allocating hessian with dimension        114
 

 Elapsed time=                                 7.75
 OPTIM> # of energy calls=                        200 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            141453 time=           5.74 %= 74.2
 OPTIM> # of energy+gradient+Hessian calls=         6 time=           0.00 %=  0.0
