
 OPTIM version 36421, 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.

  REAXFF_get_atoms> reading number of atoms from fort.3
 REAXFF_get_atoms> number of atoms:     24
 getparams> Number of atoms (or variables)  determined as     24
 getparams> Number of optimisation degrees of freedom     72
 nnutils> NEB images will be equispaced every    350 steps
 nnutils> NEB images will be equispaced at the start of the first cycle
 keyword> Distance tolerance for distinguishing atoms in the same orbit=        0.00100
 keyword> Maximum number of secondary sets in perm.allow file=  3
 keyword> Number of groups of permutable atoms=     1
 keyword> group      1 contains     24 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  
 Warning: scale factor in dispersion too small:  0.000000000000000E+000
 dispscale is zero or ffield is not lg. Assuming no lg correction is needed
 vdWaals type for element C : Shielding, no inner-wall
 vdWaals type for element H : Shielding, no inner-wall
 vdWaals type for element O : Shielding, no inner-wall
 NEWREAXFFOPTIM> Number of atoms          24  Total charge
  0.000000000000000E+000
 keywords> input coordinates for NEWREAXFF system will be read from 
start               
 keywords> reading start file
 keywords> Set frequency conversion factor to the AMBER default value: 
   20454830000000.0     
 keywords> This corresponds to frequencies being given in radians/s
 fetchz> Hybrid EF/BFGS transition state search, maximum steps=  3000
         maximum tangent space steps=   3 or   10 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> No Hessian: Rayleigh-Ritz max steps=7000 RMS <       0.0000 and |% change|<     1.0    
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2
 
 fetchz>   72 Cartesian coordinates will be optimised for   24 atoms
 
 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=   100
 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-07 maximum steps=    3000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-02
 fetchz> Number of updates in LBFGS=      500
 fetchz> Number of updates in XLBFGS= 500
 fetchz> Number of updates in mind=  50
 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=     0.2000
 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 +/-     0.1000000000E-01
         Maximum golden ratio iterations        100 step size convergence     0.1000000000E-02
 fetchz> System will be enclosed in a spherical container radius=   999999.90000
 fetchz> Coordinates for intermediate steps will not be dumped to file points
 
 
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -4121.467541     RMS force=    0.1548392126E-04
 OPTIM> Final energy  =    -4119.918653     RMS force=    0.8704145052E-08
OPTIM> Bad endpoints supplied - RMS force too big!
OPTIM> Acceptable RMS force would be less or equal to     0.1000000000E-07
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4121.467541        0.1548392126E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -4121.467541        0.1577056356E-04 after      1 steps, step:  0.17262E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.1778468024E-05 after      2 steps, step:  0.80736E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.1291578619E-05 after      3 steps, step:  0.98907E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.8954948328E-06 after      4 steps, step:  0.33623E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.7099262203E-06 after      5 steps, step:  0.24586E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.1771035101E-05 after      6 steps, step:  0.37958E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.3437983748E-06 after      7 steps, step:  0.10948E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.2599413161E-06 after      8 steps, step:  0.31629E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.2519019556E-06 after      9 steps, step:  0.13522E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.5639510072E-06 after     10 steps, step:  0.12179E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.2107806161E-06 after     11 steps, step:  0.29450E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.1353569683E-06 after     12 steps, step:  0.39650E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.1598789282E-06 after     13 steps, step:  0.77040E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.1848401700E-06 after     14 steps, step:  0.98132E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.3144420807E-06 after     15 steps, step:  0.18898E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.8889814029E-07 after     16 steps, step:  0.39948E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.8343413078E-07 after     17 steps, step:  0.19771E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.9494403740E-07 after     18 steps, step:  0.46737E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.2412310838E-06 after     19 steps, step:  0.86278E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.5941138077E-07 after     20 steps, step:  0.19178E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.4649099821E-07 after     21 steps, step:  0.13309E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.6156797331E-07 after     22 steps, step:  0.35742E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.1052136768E-06 after     23 steps, step:  0.50450E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.6095345811E-07 after     24 steps, step:  0.39985E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.4600711387E-07 after     25 steps, step:  0.31719E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.6652049940E-07 after     26 steps, step:  0.36455E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.7218944714E-07 after     27 steps, step:  0.48452E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.5120931514E-07 after     28 steps, step:  0.37963E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.3122635250E-07 after     29 steps, step:  0.56435E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.3286089934E-07 after     30 steps, step:  0.38693E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.5953938124E-07 after     31 steps, step:  0.75270E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.5559343348E-07 after     32 steps, step:  0.65745E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.2125371106E-07 after     33 steps, step:  0.20839E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.1817021664E-07 after     34 steps, step:  0.97282E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.2153030648E-07 after     35 steps, step:  0.14866E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.2213090183E-07 after     36 steps, step:  0.36244E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.7656790578E-07 after     37 steps, step:  0.69805E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.1910758688E-07 after     38 steps, step:  0.13303E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.1221944019E-07 after     39 steps, step:  0.91715E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.1449466812E-07 after     40 steps, step:  0.23465E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.1454372524E-07 after     41 steps, step:  0.28953E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.4141487467E-07 after     42 steps, step:  0.80267E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.2097387917E-07 after     43 steps, step:  0.33767E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.6485885667E-08 after     44 steps, step:  0.23628E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.5020908311E-08 after     45 steps, step:  0.34454E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.6611806868E-08 after     46 steps, step:  0.91028E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.6920569378E-08 after     47 steps, step:  0.12672E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.2168383573E-07 after     48 steps, step:  0.31302E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.4629723759E-08 after     49 steps, step:  0.61009E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.3328290899E-08 after     50 steps, step:  0.24709E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.4719406512E-08 after     51 steps, step:  0.86516E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.7860766420E-08 after     52 steps, step:  0.92494E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.3755405984E-08 after     53 steps, step:  0.25492E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.2957338562E-08 after     54 steps, step:  0.56695E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.3538763525E-08 after     55 steps, step:  0.50993E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.2977993217E-08 after     56 steps, step:  0.10342E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.3665642465E-08 after     57 steps, step:  0.10405E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.1734902112E-08 after     58 steps, step:  0.59835E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.1763878893E-08 after     59 steps, step:  0.32618E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.2278052994E-08 after     60 steps, step:  0.69608E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.2644125844E-08 after     61 steps, step:  0.66130E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.1345953831E-08 after     62 steps, step:  0.13427E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.1427721089E-08 after     63 steps, step:  0.31348E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.1672501845E-08 after     64 steps, step:  0.39532E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.2471811684E-08 after     65 steps, step:  0.71813E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.9815843553E-09 after     66 steps, step:  0.57781E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.6703265793E-09 after     67 steps, step:  0.10687E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.8820739688E-09 after     68 steps, step:  0.15405E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.1084750277E-08 after     69 steps, step:  0.24821E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.1453316676E-08 after     70 steps, step:  0.56514E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.9348327598E-09 after     71 steps, step:  0.61862E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.3872556063E-09 after     72 steps, step:  0.10837E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.3623648375E-09 after     73 steps, step:  0.72650E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.4086139043E-09 after     74 steps, step:  0.92675E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.6444280595E-09 after     75 steps, step:  0.20098E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.2958555461E-09 after     76 steps, step:  0.14499E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.3239432654E-09 after     77 steps, step:  0.80027E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.3583901479E-09 after     78 steps, step:  0.12399E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.2443711413E-09 after     79 steps, step:  0.18779E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.4574479813E-09 after     80 steps, step:  0.17227E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.1688226465E-09 after     81 steps, step:  0.54058E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.1773128309E-09 after     82 steps, step:  0.33618E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.2548595943E-09 after     83 steps, step:  0.98326E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.2348174925E-09 after     84 steps, step:  0.13849E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.1454002107E-09 after     85 steps, step:  0.13364E-11
 mylbfgs> Energy and RMS force=    -4121.467541        0.9648901524E-10 after     86 steps, step:  0.41803E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.1206659907E-09 after     87 steps, step:  0.22335E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.1026612791E-09 after     88 steps, step:  0.26998E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.8474954647E-10 after     89 steps, step:  0.46846E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.9335360858E-10 after     90 steps, step:  0.42378E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.9760109668E-10 after     91 steps, step:  0.45256E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.7982748637E-10 after     92 steps, step:  0.42565E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.6044382441E-10 after     93 steps, step:  0.30148E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.4099751015E-10 after     94 steps, step:  0.86251E-13
 mylbfgs> Energy and RMS force=    -4121.467541        0.4317326576E-10 after     95 steps, step:  0.76349E-13
 mylbfgs> Energy and RMS force=    -4121.467541        0.3436460573E-10 after     96 steps, step:  0.10985E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.3136032417E-10 after     97 steps, step:  0.22639E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.4438561706E-10 after     98 steps, step:  0.14434E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.3245887469E-10 after     99 steps, step:  0.13852E-12
 mylbfgs> Energy and RMS force=    -4121.467541        0.2786672875E-10 after    100 steps, step:  0.69817E-13
 mylbfgs> Diagonal inverse Hessian elements are now         0.0000893155
 mylbfgs> Final energy is   -4121.4675407946479    
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        0.05017         0.05696         0.06214       968.74946      1056.96903      1199.84499
 symmetry> The full molecular point group is C1  .
 symmetry> The largest Abelian subgroup of the full molecular point group is C1  .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=     1
 
 geopt>                          **** CONVERGED ****
 
OPTIM> Reoptimised initial end point coordinates:
    -2.027475013         1.029366687       -0.2697627458E-01
   -0.9346737069       -0.9386289500E-01    -2.331253474    
   -0.2012427297         2.215674951        -1.051311290    
    0.7312244194E-01     2.050335550        0.9690621321    
   -0.2759041822E-01    -2.198389439        -1.358346215    
    0.7023770362        -1.809459931         1.185265412    
    -1.808955283        -1.014110672       -0.1217836041    
     1.948095015        -1.176535691        0.6895461912    
   -0.9783307236        0.2345060307E-01     2.067903478    
     2.193991639        0.1386420910        0.1958671980E-01
     1.082482741        0.2269211527         2.419527012    
    0.7902446269        0.1287873323        -2.258278806    
   -0.3276227010         1.231337641        -2.131492356    
    0.5177698823        -2.551646218       -0.4189754342E-01
    -1.947651379       -0.4805684626E-01    0.9612016135    
   -0.1438027182E-01     1.157574396         2.117012567    
     2.155214328        0.2321043700E-01     1.460660220    
     1.458434443        0.7422648274        -1.067386226    
    -1.838544774        0.8292236672E-01    -1.155499077    
    -1.099083748         2.181216102        0.8169136780E-01
    0.9827960570         1.877995624       -0.2077166778    
    0.1130928029       -0.9081953640         2.221659642    
   -0.8898359758        -2.148183814       -0.1789090482    
    0.7776571089E-01    -1.161258893        -2.262265764    
 OPTIM> Initial energy=    -4121.467541     RMS force=    0.2786672875E-10
 OPTIM> Final energy  =    -4119.918653     RMS force=    0.8704145052E-08
 minpermdist> initial energy for structure A=                 -4119.918652597036271 RMS=        0.000000008704145
 minpermdist> initial energy for structure B=                 -4121.467540794647903 RMS=        0.000000000027867
 minpermdist> Initial distance before standard orientation=    0.8329927493E-01
 minpermdist> final   energy for structure A=                 -4119.918652597034452 RMS=        0.000000008719768
 minpermdist> final   energy for structure B=                 -4121.467540794647903 RMS=        0.000000000027867
 KeyConnect> Maximum cycles = 1, maximum images = 40
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 1.00
 KeyConnect> Image density = 10.00, iteration density = 25.00
 KeyNEB> Initial and final NEB force constants     100.0000000        100.0000000     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 10 iterations
 KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 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 50 images and 500 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=     1.0869    
 decide> The unconnected minima in the chain and their distances are:
     2        0.08     1 
 
 minpermdist> initial energy for structure A=                 -4119.918652597034452 RMS=        0.000000008719768
 minpermdist> initial energy for structure B=                 -4121.467540794647903 RMS=        0.000000000027867
 minpermdist> Initial distance before standard orientation=    0.8329927493E-01
 minpermdist> final   energy for structure A=                 -4119.918652597032633 RMS=        0.000000008720547
 minpermdist> final   energy for structure B=                 -4121.467540794647903 RMS=        0.000000000027867
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 500-iteration DNEB run for minima 1_S and 2_F using 50 images  (DNEB attempt #1)  ...
 tryconnect> Setting DNEB convergence RMS condition to     0.1000000000E-03 for first run
 newneb> Number of atoms or variables =           24
 KeyNEB> Initial and final NEB force constants     100.0000000        100.0000000     factor=    1.000000000    
 KeyNEB> Using 50 images
 KeyNEB> NEB coordinates will be saved to xyz file "neb.xyz" every 10 iterations
 KeyNEB> NEB coordinates will be saved to binary file "neb.out" every 100 iterations
 KeyNEB> Energy profile will be saved to file "neb.EofS" every 100 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, 500
 KeyMin> RMS convergence criterion is set to 0.0001
 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"
 imageredistribution> total distance=    0.8329927493E-01 regular spacing     0.1633319116E-02
                  Iter   Energy per image      RMS Force       Av.Dev    Path     Step length/images      k(1)
 writeprofile> NEB profile was saved to file "neb.EofS.0"
 lbfgs> steps:      1    -4120.323589         9.501850868        0.21%   0.083         0.22341E-03        100.00    
 lbfgs> steps:      2    -4120.350168         5.809598927        0.24%   0.083         0.60719E-04        100.00    
 lbfgs> steps:      3    -4120.390170         5.674597829        0.54%   0.084         0.15890E-03        100.00    
 lbfgs> steps:      4    -4120.433812         6.941597266        1.38%   0.085         0.25421E-03        100.00    
 lbfgs> Decreasing DNEB force constant to      97.08737864    
 lbfgs> steps:      5    -4120.501246         7.789952157        3.21%   0.089         0.46246E-03        97.087    
 lbfgs> steps:      6    -4120.514989         7.052335077        3.58%   0.090         0.84475E-04        97.087    
 lbfgs> steps:      7    -4120.572388         3.913045926        5.34%   0.095         0.45838E-03        97.087    
 lbfgs> steps:      8    -4120.595230         4.534341235        5.95%   0.098         0.21414E-03        97.087    
 lbfgs> steps:      9    -4120.609527         3.748144865        6.02%   0.099         0.17177E-03        97.087    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     10    -4120.616402         2.445365573        6.03%   0.099         0.44979E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.10.xyz"
 lbfgs> steps:     11    -4120.631396         2.619395703        6.48%   0.102         0.17954E-03        100.00    
 lbfgs> steps:     12    -4120.642366         2.932718418        7.54%   0.105         0.16924E-03        100.00    
 lbfgs> steps:     13    -4120.649374         7.596818802       10.72%   0.116         0.42957E-03        100.00    
 lbfgs> steps:     14    -4120.663739         2.125705041       10.33%   0.114         0.92321E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     15    -4120.667633         1.760379121       10.54%   0.114         0.46615E-04        100.00    
 lbfgs> steps:     16    -4120.678462         2.605564444       12.81%   0.119         0.19795E-03        100.00    
 lbfgs> steps:     17    -4120.680359         5.734738002       15.93%   0.122         0.20070E-03        100.00    
 lbfgs> steps:     18    -4120.688057         1.816256626       15.68%   0.122         0.49526E-04        100.00    
 lbfgs> steps:     19    -4120.690442         1.285913851       16.04%   0.123         0.29054E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     20    -4120.695299         1.717857340       17.84%   0.124         0.96829E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.20.xyz"
 lbfgs> steps:     21    -4120.701550         2.395282454       20.86%   0.127         0.14997E-03        100.00    
 lbfgs> steps:     22    -4120.708437         3.869038958       26.58%   0.134         0.30414E-03        100.00    
 lbfgs> steps:     23    -4120.715088         2.118988564       27.50%   0.136         0.97971E-04        100.00    
 lbfgs> steps:     24    -4120.721546         2.329985895       28.17%   0.138         0.93939E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     25    -4120.730942         2.591570626       32.06%   0.144         0.23407E-03        100.00    
 lbfgs> steps:     26    -4120.736169         7.706751929       42.38%   0.165         0.55139E-03        100.00    
 lbfgs> steps:     27    -4120.749079         2.830499623       43.18%   0.166         0.67256E-04        100.00    
 lbfgs> steps:     28    -4120.752891         1.697330632       41.65%   0.163         0.71772E-04        100.00    
 lbfgs> steps:     29    -4120.757630         1.635422474       42.45%   0.164         0.84512E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     30    -4120.767065         5.335553611       46.94%   0.177         0.40210E-03        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.30.xyz"
 lbfgs> steps:     31    -4120.775122         2.383059293       49.77%   0.188         0.27291E-03        100.00    
 lbfgs> steps:     32    -4120.776577         2.138976852       48.16%   0.181         0.14454E-03        100.00    
 lbfgs> steps:     33    -4120.778618         1.143450808       48.01%   0.180         0.28461E-04        100.00    
 lbfgs> steps:     34    -4120.780845         1.128896913       47.97%   0.178         0.58316E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     35    -4120.783920         1.592815348       48.91%   0.179         0.89915E-04        100.00    
 lbfgs> steps:     36    -4120.790889         1.720364701       52.03%   0.186         0.25800E-03        100.00    
 lbfgs> steps:     37    -4120.794870         2.703539949       54.07%   0.191         0.17904E-03        100.00    
 lbfgs> steps:     38    -4120.797670         1.387560446       54.59%   0.193         0.63703E-04        100.00    
 lbfgs> steps:     39    -4120.799090        0.8187167382       54.83%   0.191         0.39550E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     40    -4120.800424        0.8586280476       55.17%   0.190         0.38330E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.40.xyz"
 lbfgs> steps:     41    -4120.804588         2.511174066       54.70%   0.193         0.17546E-03        100.00    
 lbfgs> steps:     42    -4120.808322         1.235170851       53.33%   0.197         0.10369E-03        100.00    
 lbfgs> steps:     43    -4120.810322        0.9618456852       52.86%   0.199         0.62108E-04        100.00    
 lbfgs> steps:     44    -4120.812373        0.9082223922       52.38%   0.201         0.79189E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     45    -4120.816198         1.434162349       51.01%   0.206         0.16670E-03        100.00    
 lbfgs> steps:     46    -4120.819473         1.331788362       49.86%   0.211         0.14498E-03        100.00    
 lbfgs> steps:     47    -4120.822121         1.078332346       49.07%   0.214         0.10829E-03        100.00    
 lbfgs> steps:     48    -4120.823778        0.9581737778       48.74%   0.213         0.49731E-04        100.00    
 lbfgs> steps:     49    -4120.826777         1.980139806       48.61%   0.211         0.12678E-03        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     50    -4120.829232         1.077250208       48.83%   0.210         0.86167E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.50.xyz"
 lbfgs> steps:     51    -4120.830052        0.8001207945       48.94%   0.209         0.18497E-04        100.00    
 lbfgs> steps:     52    -4120.831856         1.091235034       49.51%   0.207         0.69051E-04        100.00    
 lbfgs> steps:     53    -4120.833926         1.387026301       50.07%   0.206         0.91096E-04        100.00    
 lbfgs> steps:     54    -4120.835316        0.9252029934       50.25%   0.206         0.42581E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     55    -4120.838499        0.7187563586       50.82%   0.208         0.13510E-03        100.00    
 lbfgs> steps:     56    -4120.840632         1.074412231       51.11%   0.210         0.10561E-03        100.00    
 lbfgs> steps:     57    -4120.842905        0.8799907901       51.20%   0.213         0.10013E-03        100.00    
 lbfgs> steps:     58    -4120.847189         1.996965136       51.20%   0.220         0.23902E-03        100.00    
 lbfgs> steps:     59    -4120.848854        0.8710559869       51.54%   0.219         0.42115E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     60    -4120.848560        0.7830574974       52.07%   0.214         0.61196E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.60.xyz"
 lbfgs> steps:     61    -4120.848247         1.065692956       53.58%   0.204         0.10787E-03        100.00    
 lbfgs> steps:     62    -4120.849629         1.111323280       54.79%   0.202         0.67305E-04        100.00    
 lbfgs> steps:     63    -4120.850819        0.6108451472       54.67%   0.204         0.46031E-04        100.00    
 lbfgs> steps:     64    -4120.852639        0.5240263369       54.90%   0.207         0.78955E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     65    -4120.854501        0.6697409267       55.51%   0.209         0.83273E-04        100.00    
 lbfgs> steps:     66    -4120.859306         1.093491030       57.45%   0.218         0.22765E-03        100.00    
 lbfgs> steps:     67    -4120.863615        0.7648491628       58.05%   0.230         0.20870E-03        100.00    
 lbfgs> steps:     68    -4120.866012        0.8224476215       58.28%   0.235         0.11764E-03        100.00    
 lbfgs> steps:     69    -4120.867427        0.5874503847       58.56%   0.236         0.66700E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     70    -4120.867576        0.5659895892       58.95%   0.232         0.35571E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.70.xyz"
 lbfgs> steps:     71    -4120.867548        0.5312565828       59.09%   0.230         0.14362E-04        100.00    
 lbfgs> steps:     72    -4120.867485        0.5186038518       59.29%   0.228         0.20455E-04        100.00    
 lbfgs> steps:     73    -4120.867357        0.6142709562       59.67%   0.223         0.34867E-04        100.00    
 lbfgs> steps:     74    -4120.867252        0.5795790021       59.89%   0.221         0.22682E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     75    -4120.867183        0.5076997921       60.22%   0.218         0.25030E-04        100.00    
 lbfgs> steps:     76    -4120.867028        0.4225476139       60.63%   0.214         0.34111E-04        100.00    
 lbfgs> steps:     77    -4120.866868        0.4033992493       60.98%   0.210         0.28317E-04        100.00    
 lbfgs> steps:     78    -4120.866712        0.3271284657       61.30%   0.208         0.26433E-04        100.00    
 lbfgs> steps:     79    -4120.866589        0.2955014432       61.45%   0.206         0.19021E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     80    -4120.866371        0.2707801228       61.59%   0.203         0.30028E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.80.xyz"
 lbfgs> steps:     81    -4120.866253        0.3409634680       61.75%   0.201         0.17132E-04        100.00    
 lbfgs> steps:     82    -4120.865382        0.2233661071       60.91%   0.196         0.92992E-04        100.00    
 lbfgs> steps:     83    -4120.865495        0.6147903477       61.17%   0.194         0.26061E-04        100.00    
 lbfgs> steps:     84    -4120.865894        0.3493294739       60.88%   0.194         0.23852E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     85    -4120.866941        0.3607258548       58.19%   0.198         0.79263E-04        100.00    
 lbfgs> steps:     86    -4120.867109        0.4965479617       57.99%   0.197         0.20424E-04        100.00    
 lbfgs> steps:     87    -4120.867443        0.5365961772       57.64%   0.197         0.32436E-04        100.00    
 lbfgs> steps:     88    -4120.868306        0.9910143714       55.78%   0.198         0.11494E-03        100.00    
 lbfgs> steps:     89    -4120.869568        0.7537253461       50.67%   0.207         0.12017E-03        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     90    -4120.869943        0.5029161103       50.74%   0.207         0.11613E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.90.xyz"
 lbfgs> steps:     91    -4120.871259        0.5656581931       48.17%   0.214         0.94911E-04        100.00    
 lbfgs> steps:     92    -4120.871921        0.6608313085       46.80%   0.218         0.56178E-04        100.00    
 lbfgs> steps:     93    -4120.872530        0.5884672216       46.26%   0.221         0.42913E-04        100.00    
 lbfgs> steps:     94    -4120.874789         1.230724446       44.25%   0.235         0.21572E-03        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:     95    -4120.875566        0.7756673397       44.45%   0.237         0.44772E-04        100.00    
 lbfgs> steps:     96    -4120.875378        0.4572336507       44.72%   0.232         0.41024E-04        100.00    
 lbfgs> steps:     97    -4120.875398        0.3091147568       45.54%   0.228         0.27932E-04        100.00    
 lbfgs> steps:     98    -4120.875870        0.5123015984       46.60%   0.224         0.35754E-04        100.00    
 lbfgs> steps:     99    -4120.876946        0.7849404663       47.27%   0.222         0.84660E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    100    -4120.878196        0.5708447311       46.82%   0.225         0.88219E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.100.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.100"
 lbfgs> steps:    101    -4120.880134        0.5920217916       45.67%   0.233         0.15742E-03        100.00    
 lbfgs> steps:    102    -4120.881265        0.6954845506       44.81%   0.239         0.10408E-03        100.00    
 lbfgs> steps:    103    -4120.881286        0.3978160702       45.01%   0.238         0.17343E-04        100.00    
 lbfgs> steps:    104    -4120.881310        0.4106673152       45.37%   0.235         0.28145E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    105    -4120.881635        0.4523791436       45.48%   0.235         0.22750E-04        100.00    
 lbfgs> steps:    106    -4120.882288         1.512292106       45.67%   0.234         0.81183E-04        100.00    
 lbfgs> steps:    107    -4120.883001        0.3900975906       45.47%   0.235         0.24408E-04        100.00    
 lbfgs> steps:    108    -4120.883475        0.3093943054       45.27%   0.236         0.33354E-04        100.00    
 lbfgs> steps:    109    -4120.884865        0.5311602003       44.80%   0.239         0.11037E-03        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    110    -4120.886229        0.6484035053       44.48%   0.242         0.11169E-03        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.110.xyz"
 lbfgs> steps:    111    -4120.888193        0.8505074809       43.69%   0.246         0.18066E-03        100.00    
 lbfgs> steps:    112    -4120.888200        0.2879807304       43.97%   0.244         0.28991E-04        100.00    
 lbfgs> steps:    113    -4120.888073        0.3052613048       44.29%   0.242         0.29606E-04        100.00    
 lbfgs> steps:    114    -4120.888333        0.3656937172       44.52%   0.239         0.18298E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    115    -4120.889079        0.8108760418       45.55%   0.232         0.62035E-04        100.00    
 lbfgs> steps:    116    -4120.889952        0.4473047387       45.95%   0.231         0.54802E-04        100.00    
 lbfgs> steps:    117    -4120.890505        0.3677208586       45.93%   0.231         0.37817E-04        100.00    
 lbfgs> steps:    118    -4120.891538        0.4092809137       45.98%   0.230         0.77277E-04        100.00    
 lbfgs> steps:    119    -4120.892609        0.9261267123       46.47%   0.228         0.90936E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    120    -4120.892685        0.3429406058       46.58%   0.228         0.10749E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.120.xyz"
 lbfgs> steps:    121    -4120.892808        0.2159187018       46.95%   0.227         0.10605E-04        100.00    
 lbfgs> steps:    122    -4120.893193        0.2952351854       47.53%   0.225         0.27974E-04        100.00    
 lbfgs> steps:    123    -4120.893813        0.3874986843       48.60%   0.222         0.43944E-04        100.00    
 lbfgs> steps:    124    -4120.894826         1.214419303       50.76%   0.216         0.96259E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    125    -4120.894895        0.2846795764       50.52%   0.217         0.20483E-04        100.00    
 lbfgs> steps:    126    -4120.894889        0.1968061353       50.56%   0.216         0.58701E-05        100.00    
 lbfgs> steps:    127    -4120.895061        0.2076072843       51.01%   0.215         0.12084E-04        100.00    
 lbfgs> steps:    128    -4120.895411        0.2571135212       51.93%   0.213         0.23794E-04        100.00    
 lbfgs> steps:    129    -4120.895999        0.5361400880       54.05%   0.209         0.47732E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    130    -4120.896159        0.2003474628       54.29%   0.208         0.74869E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.130.xyz"
 lbfgs> steps:    131    -4120.896236        0.1855217597       54.52%   0.208         0.52920E-05        100.00    
 lbfgs> steps:    132    -4120.896558        0.1950709688       55.66%   0.206         0.22148E-04        100.00    
 lbfgs> steps:    133    -4120.897102        0.4968842286       57.95%   0.202         0.40929E-04        100.00    
 lbfgs> steps:    134    -4120.897445        0.1745447348       59.10%   0.201         0.22259E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    135    -4120.897534        0.1386046734       59.47%   0.200         0.59556E-05        100.00    
 lbfgs> steps:    136    -4120.897748        0.1668608314       60.46%   0.198         0.15314E-04        100.00    
 lbfgs> steps:    137    -4120.898070        0.4244318992       62.14%   0.196         0.24973E-04        100.00    
 lbfgs> steps:    138    -4120.898179        0.1952772919       62.45%   0.196         0.54934E-05        100.00    
 lbfgs> steps:    139    -4120.898401        0.1535306766       63.38%   0.194         0.14554E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    140    -4120.898740        0.2014998097       64.77%   0.192         0.23471E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.140.xyz"
 lbfgs> steps:    141    -4120.899364        0.2899538933       66.83%   0.189         0.42492E-04        100.00    
 lbfgs> steps:    142    -4120.900203        0.4389576184       68.42%   0.187         0.61424E-04        100.00    
 lbfgs> steps:    143    -4120.900065        0.1523345467       68.43%   0.187         0.14934E-04        100.00    
 lbfgs> steps:    144    -4120.900038        0.1396267104       68.61%   0.187         0.52327E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    145    -4120.900195        0.1704672222       69.34%   0.186         0.11354E-04        100.00    
 lbfgs> steps:    146    -4120.900603        0.2681375177       70.79%   0.183         0.27631E-04        100.00    
 lbfgs> steps:    147    -4120.901247        0.3185510320       72.43%   0.181         0.45082E-04        100.00    
 lbfgs> steps:    148    -4120.901321        0.1464009642       72.52%   0.181         0.39980E-05        100.00    
 lbfgs> steps:    149    -4120.901434        0.1360106072       72.71%   0.180         0.71474E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    150    -4120.901694        0.1391876172       73.17%   0.180         0.16640E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.150.xyz"
 lbfgs> steps:    151    -4120.902291        0.4801198528       73.88%   0.178         0.41809E-04        100.00    
 lbfgs> steps:    152    -4120.902354        0.1354715062       73.88%   0.178         0.33258E-05        100.00    
 lbfgs> steps:    153    -4120.902424        0.1029581290       73.99%   0.178         0.44318E-05        100.00    
 lbfgs> steps:    154    -4120.902677        0.1176432329       74.22%   0.177         0.16237E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    155    -4120.903127        0.2381906524       74.29%   0.177         0.28843E-04        100.00    
 lbfgs> steps:    156    -4120.903587        0.1290361884       73.95%   0.176         0.28848E-04        100.00    
 lbfgs> steps:    157    -4120.903832        0.1031164090       73.76%   0.176         0.15030E-04        100.00    
 lbfgs> steps:    158    -4120.904188        0.1531226822       73.48%   0.176         0.22571E-04        100.00    
 lbfgs> steps:    159    -4120.904410        0.1751206852       73.50%   0.176         0.14149E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    160    -4120.904500        0.1512336525       73.78%   0.175         0.66251E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.160.xyz"
 lbfgs> steps:    161    -4120.904710        0.2819255215       75.19%   0.173         0.22498E-04        100.00    
 lbfgs> steps:    162    -4120.904757        0.1646987426       75.65%   0.172         0.56483E-05        100.00    
 lbfgs> steps:    163    -4120.904754        0.1187420969       75.71%   0.172         0.21833E-05        100.00    
 lbfgs> steps:    164    -4120.904814        0.1132896911       76.50%   0.171         0.84908E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    165    -4120.904905        0.1876184539       77.44%   0.170         0.10502E-04        100.00    
 lbfgs> steps:    166    -4120.904935        0.9748596564E-01   77.58%   0.170         0.20840E-05        100.00    
 lbfgs> steps:    167    -4120.905018        0.8130450065E-01   78.17%   0.169         0.73249E-05        100.00    
 lbfgs> steps:    168    -4120.905105        0.8882554592E-01   78.86%   0.168         0.79272E-05        100.00    
 lbfgs> steps:    169    -4120.905310        0.2569474662       80.48%   0.166         0.18646E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    170    -4120.905337        0.8436082358E-01   80.63%   0.166         0.20696E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.170.xyz"
 lbfgs> steps:    171    -4120.905358        0.8192260638E-01   80.84%   0.165         0.28622E-05        100.00    
 lbfgs> steps:    172    -4120.905426        0.1205041306       81.48%   0.165         0.73235E-05        100.00    
 lbfgs> steps:    173    -4120.905565        0.1831021551       82.64%   0.163         0.13198E-04        100.00    
 lbfgs> steps:    174    -4120.905718        0.1226603609       83.73%   0.162         0.13971E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    175    -4120.905742        0.7156650034E-01   83.85%   0.161         0.19663E-05        100.00    
 lbfgs> steps:    176    -4120.905790        0.8632509880E-01   84.13%   0.161         0.42580E-05        100.00    
 lbfgs> steps:    177    -4120.905890        0.1022786983       84.73%   0.160         0.78440E-05        100.00    
 lbfgs> steps:    178    -4120.906150        0.1284570696       85.99%   0.158         0.20527E-04        100.00    
 lbfgs> steps:    179    -4120.906257        0.8743884693E-01   86.36%   0.158         0.80710E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    180    -4120.906313        0.7282505221E-01   86.56%   0.157         0.43616E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.180.xyz"
 lbfgs> steps:    181    -4120.906394        0.7450400205E-01   86.82%   0.157         0.61408E-05        100.00    
 lbfgs> steps:    182    -4120.906511        0.7588416532E-01   87.10%   0.156         0.84140E-05        100.00    
 lbfgs> steps:    183    -4120.906646        0.7959360708E-01   87.30%   0.156         0.94904E-05        100.00    
 lbfgs> steps:    184    -4120.906931        0.1336424398       87.24%   0.155         0.20185E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    185    -4120.907025        0.8074299810E-01   87.18%   0.155         0.62680E-05        100.00    
 lbfgs> steps:    186    -4120.907057        0.6976406201E-01   87.27%   0.155         0.28027E-05        100.00    
 lbfgs> steps:    187    -4120.907149        0.7623975719E-01   87.29%   0.155         0.63838E-05        100.00    
 lbfgs> steps:    188    -4120.907375        0.1143860840       86.94%   0.154         0.14969E-04        100.00    
 lbfgs> steps:    189    -4120.907504        0.7696723434E-01   86.60%   0.154         0.81700E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    190    -4120.907707        0.7312827794E-01   85.84%   0.155         0.12985E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.190.xyz"
 lbfgs> steps:    191    -4120.907791        0.7173813309E-01   85.51%   0.155         0.52802E-05        100.00    
 lbfgs> steps:    192    -4120.907886        0.6057437805E-01   85.17%   0.155         0.57938E-05        100.00    
 lbfgs> steps:    193    -4120.908036        0.8437924749E-01   84.69%   0.155         0.94365E-05        100.00    
 lbfgs> steps:    194    -4120.908161        0.9351178124E-01   84.31%   0.155         0.76131E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    195    -4120.908200        0.7775818020E-01   84.36%   0.155         0.27863E-05        100.00    
 lbfgs> steps:    196    -4120.908379        0.8940896184E-01   84.22%   0.154         0.11654E-04        100.00    
 lbfgs> steps:    197    -4120.908477        0.1008816194       84.11%   0.154         0.60423E-05        100.00    
 lbfgs> steps:    198    -4120.908508        0.6614974427E-01   84.01%   0.154         0.17972E-05        100.00    
 lbfgs> steps:    199    -4120.908684        0.5685857783E-01   83.56%   0.154         0.10237E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    200    -4120.908786        0.5877911030E-01   83.36%   0.154         0.58556E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.200.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.200"
 lbfgs> steps:    201    -4120.909253        0.8619965847E-01   82.19%   0.154         0.26948E-04        100.00    
 lbfgs> steps:    202    -4120.909414        0.1109539615       81.88%   0.154         0.92241E-05        100.00    
 lbfgs> steps:    203    -4120.909376        0.6471301982E-01   82.12%   0.154         0.27656E-05        100.00    
 lbfgs> steps:    204    -4120.909430        0.6013046490E-01   82.23%   0.154         0.37500E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    205    -4120.909550        0.7239169456E-01   82.03%   0.154         0.67766E-05        100.00    
 lbfgs> steps:    206    -4120.910046        0.1484194415       81.39%   0.154         0.27974E-04        100.00    
 lbfgs> steps:    207    -4120.910254        0.8784625514E-01   81.07%   0.154         0.11253E-04        100.00    
 lbfgs> steps:    208    -4120.910250        0.5795213594E-01   81.14%   0.154         0.14256E-05        100.00    
 lbfgs> steps:    209    -4120.910303        0.4788236084E-01   81.19%   0.154         0.35987E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    210    -4120.910488        0.8545934150E-01   81.00%   0.154         0.10070E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.210.xyz"
 lbfgs> steps:    211    -4120.910636        0.6446092681E-01   80.81%   0.154         0.79180E-05        100.00    
 lbfgs> steps:    212    -4120.910951        0.5229701886E-01   80.29%   0.155         0.16814E-04        100.00    
 lbfgs> steps:    213    -4120.911006        0.5136564801E-01   80.24%   0.155         0.29267E-05        100.00    
 lbfgs> steps:    214    -4120.911042        0.5285733505E-01   80.29%   0.155         0.22313E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    215    -4120.911122        0.6771094916E-01   80.49%   0.154         0.52193E-05        100.00    
 lbfgs> steps:    216    -4120.911362        0.1194297483       80.52%   0.154         0.13132E-04        100.00    
 lbfgs> steps:    217    -4120.911351        0.5347494044E-01   80.58%   0.154         0.12427E-05        100.00    
 lbfgs> steps:    218    -4120.911404        0.4637695906E-01   80.63%   0.154         0.29743E-05        100.00    
 lbfgs> steps:    219    -4120.911494        0.4689343159E-01   80.64%   0.154         0.46801E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    220    -4120.911729        0.1137578291       80.67%   0.154         0.12335E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.220.xyz"
 lbfgs> steps:    221    -4120.911786        0.4971687693E-01   80.67%   0.153         0.28493E-05        100.00    
 lbfgs> steps:    222    -4120.911866        0.4846027120E-01   80.69%   0.153         0.41267E-05        100.00    
 lbfgs> steps:    223    -4120.911983        0.5459742124E-01   80.71%   0.153         0.59999E-05        100.00    
 lbfgs> steps:    224    -4120.912251        0.1177169977       80.72%   0.153         0.13906E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    225    -4120.912365        0.5365014302E-01   80.70%   0.153         0.57671E-05        100.00    
 lbfgs> steps:    226    -4120.912424        0.4989075910E-01   80.73%   0.153         0.31878E-05        100.00    
 lbfgs> steps:    227    -4120.912517        0.6051972946E-01   80.78%   0.153         0.51395E-05        100.00    
 lbfgs> steps:    228    -4120.912710        0.1127762215       80.83%   0.152         0.10472E-04        100.00    
 lbfgs> steps:    229    -4120.912854        0.5966639227E-01   80.81%   0.152         0.76584E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    230    -4120.912930        0.4526887442E-01   80.81%   0.152         0.41014E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.230.xyz"
 lbfgs> steps:    231    -4120.913004        0.5249470725E-01   80.83%   0.152         0.41421E-05        100.00    
 lbfgs> steps:    232    -4120.913142        0.9062567606E-01   80.84%   0.152         0.76396E-05        100.00    
 lbfgs> steps:    233    -4120.913226        0.6109380233E-01   80.84%   0.152         0.46030E-05        100.00    
 lbfgs> steps:    234    -4120.913444        0.6119632431E-01   80.78%   0.152         0.12187E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    235    -4120.913558        0.8065287738E-01   80.72%   0.151         0.65106E-05        100.00    
 lbfgs> steps:    236    -4120.913613        0.5980180197E-01   80.70%   0.151         0.31046E-05        100.00    
 lbfgs> steps:    237    -4120.913774        0.6461612277E-01   80.68%   0.151         0.98028E-05        100.00    
 lbfgs> steps:    238    -4120.913823        0.8659900160E-01   80.70%   0.151         0.32343E-05        100.00    
 lbfgs> steps:    239    -4120.913825        0.5695837267E-01   80.75%   0.151         0.77580E-06        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    240    -4120.913845        0.4778644854E-01   80.91%   0.151         0.30778E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.240.xyz"
 lbfgs> steps:    241    -4120.913881        0.5097252194E-01   80.97%   0.151         0.24832E-05        100.00    
 lbfgs> steps:    242    -4120.913956        0.5936916036E-01   81.09%   0.151         0.52183E-05        100.00    
 lbfgs> steps:    243    -4120.914128        0.7302272690E-01   81.23%   0.150         0.11459E-04        100.00    
 lbfgs> steps:    244    -4120.914281        0.1251581952       81.30%   0.150         0.10557E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    245    -4120.914232        0.5095203045E-01   81.31%   0.150         0.37682E-05        100.00    
 lbfgs> steps:    246    -4120.914235        0.3887971469E-01   81.34%   0.150         0.10424E-05        100.00    
 lbfgs> steps:    247    -4120.914307        0.5787130239E-01   81.43%   0.150         0.52370E-05        100.00    
 lbfgs> steps:    248    -4120.914390        0.7348514464E-01   81.53%   0.150         0.60722E-05        100.00    
 lbfgs> steps:    249    -4120.914631        0.8055966881E-01   81.56%   0.149         0.17480E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    250    -4120.914718        0.7304566355E-01   81.50%   0.149         0.61482E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.250.xyz"
 lbfgs> steps:    251    -4120.914823        0.8265415888E-01   81.37%   0.149         0.74970E-05        100.00    
 lbfgs> steps:    252    -4120.914998        0.1104637587       81.00%   0.149         0.12896E-04        100.00    
 lbfgs> steps:    253    -4120.915132        0.8935373645E-01   80.63%   0.149         0.10150E-04        100.00    
 lbfgs> steps:    254    -4120.915121        0.6040799428E-01   80.73%   0.149         0.16242E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    255    -4120.915131        0.7007655707E-01   80.86%   0.149         0.41655E-05        100.00    
 lbfgs> steps:    256    -4120.915143        0.7098088001E-01   80.90%   0.149         0.21869E-05        100.00    
 lbfgs> steps:    257    -4120.915156        0.5620442385E-01   80.91%   0.149         0.13027E-05        100.00    
 lbfgs> steps:    258    -4120.915231        0.5462631336E-01   80.86%   0.149         0.77118E-05        100.00    
 lbfgs> steps:    259    -4120.915260        0.1007972511       80.89%   0.149         0.35915E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    260    -4120.915266        0.6064748860E-01   80.90%   0.149         0.77738E-06        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.260.xyz"
 lbfgs> steps:    261    -4120.915301        0.4590962081E-01   80.95%   0.149         0.41921E-05        100.00    
 lbfgs> steps:    262    -4120.915321        0.4408242102E-01   80.97%   0.149         0.23856E-05        100.00    
 lbfgs> steps:    263    -4120.915390        0.5775530130E-01   81.06%   0.149         0.84009E-05        100.00    
 lbfgs> steps:    264    -4120.915415        0.6253005219E-01   81.12%   0.148         0.31414E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    265    -4120.915414        0.5000464977E-01   81.15%   0.148         0.93999E-06        100.00    
 lbfgs> steps:    266    -4120.915439        0.6120587074E-01   81.32%   0.148         0.49811E-05        100.00    
 lbfgs> steps:    267    -4120.915470        0.6758392368E-01   81.42%   0.148         0.41474E-05        100.00    
 lbfgs> steps:    268    -4120.915490        0.4802005158E-01   81.45%   0.148         0.23792E-05        100.00    
 lbfgs> steps:    269    -4120.915570        0.4052695716E-01   81.57%   0.148         0.10016E-04        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    270    -4120.915586        0.5167183442E-01   81.61%   0.148         0.21043E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.270.xyz"
 lbfgs> steps:    271    -4120.915598        0.4386107629E-01   81.64%   0.148         0.16058E-05        100.00    
 lbfgs> steps:    272    -4120.915655        0.5734160424E-01   81.83%   0.147         0.87337E-05        100.00    
 lbfgs> steps:    273    -4120.915679        0.9479844032E-01   81.88%   0.147         0.34504E-05        100.00    
 lbfgs> steps:    274    -4120.915669        0.4534512717E-01   81.88%   0.147         0.17151E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    275    -4120.915672        0.3120360933E-01   81.91%   0.147         0.95438E-06        100.00    
 lbfgs> steps:    276    -4120.915701        0.5338141787E-01   82.01%   0.147         0.46419E-05        100.00    
 lbfgs> steps:    277    -4120.915730        0.6125736406E-01   82.09%   0.147         0.45420E-05        100.00    
 lbfgs> steps:    278    -4120.915811        0.6176983704E-01   82.17%   0.147         0.12493E-04        100.00    
 lbfgs> steps:    279    -4120.915834        0.4929564904E-01   82.18%   0.147         0.35907E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    280    -4120.915842        0.4995773765E-01   82.20%   0.147         0.17403E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.280.xyz"
 lbfgs> steps:    281    -4120.915852        0.5299620395E-01   82.26%   0.147         0.34840E-05        100.00    
 lbfgs> steps:    282    -4120.915851        0.6708659386E-01   82.32%   0.147         0.22977E-05        100.00    
 lbfgs> steps:    283    -4120.915851        0.3888794057E-01   82.32%   0.147         0.62287E-06        100.00    
 lbfgs> steps:    284    -4120.915848        0.3520004522E-01   82.36%   0.147         0.15624E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    285    -4120.915847        0.3070483979E-01   82.38%   0.147         0.76120E-06        100.00    
 lbfgs> steps:    286    -4120.915847        0.2953052981E-01   82.42%   0.147         0.12286E-05        100.00    
 lbfgs> steps:    287    -4120.915847        0.3233600834E-01   82.46%   0.146         0.13779E-05        100.00    
 lbfgs> steps:    288    -4120.915849        0.2615958519E-01   82.50%   0.146         0.95291E-06        100.00    
 lbfgs> steps:    289    -4120.915850        0.2453169164E-01   82.51%   0.146         0.48182E-06        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    290    -4120.915852        0.2877395662E-01   82.54%   0.146         0.12147E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.290.xyz"
 lbfgs> steps:    291    -4120.915854        0.2783973760E-01   82.57%   0.146         0.72728E-06        100.00    
 lbfgs> steps:    292    -4120.915855        0.2679777343E-01   82.60%   0.146         0.73771E-06        100.00    
 lbfgs> steps:    293    -4120.915861        0.3876878851E-01   82.75%   0.146         0.36374E-05        100.00    
 lbfgs> steps:    294    -4120.915864        0.5452522802E-01   82.78%   0.146         0.10399E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    295    -4120.915863        0.2761998701E-01   82.75%   0.146         0.80685E-06        100.00    
 lbfgs> steps:    296    -4120.915864        0.1990918468E-01   82.76%   0.146         0.47145E-06        100.00    
 lbfgs> steps:    297    -4120.915867        0.2846256816E-01   82.84%   0.146         0.17460E-05        100.00    
 lbfgs> steps:    298    -4120.915873        0.3868449237E-01   82.93%   0.146         0.22802E-05        100.00    
 lbfgs> steps:    299    -4120.915878        0.2603157804E-01   83.02%   0.146         0.24699E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    300    -4120.915904        0.4952356539E-01   83.34%   0.146         0.11364E-04        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.300.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.300"
 lbfgs> steps:    301    -4120.915897        0.3304333617E-01   83.27%   0.146         0.36990E-05        100.00    
 lbfgs> steps:    302    -4120.915891        0.2017670677E-01   83.20%   0.146         0.26638E-05        100.00    
 lbfgs> steps:    303    -4120.915895        0.2256425114E-01   83.25%   0.146         0.15547E-05        100.00    
 lbfgs> steps:    304    -4120.915915        0.2736311264E-01   83.42%   0.146         0.76940E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    305    -4120.915940        0.9728831580E-01   83.50%   0.145         0.10389E-04        100.00    
 lbfgs> steps:    306    -4120.915939        0.3295841862E-01   83.50%   0.145         0.13890E-05        100.00    
 lbfgs> steps:    307    -4120.915941        0.2395840741E-01   83.50%   0.145         0.80732E-06        100.00    
 lbfgs> steps:    308    -4120.915968        0.8481566096E-01   83.38%   0.145         0.10795E-04        100.00    
 lbfgs> steps:    309    -4120.915960        0.4320620206E-01   83.46%   0.145         0.36779E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    310    -4120.915958        0.2006878968E-01   83.49%   0.145         0.11918E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.310.xyz"
 lbfgs> steps:    311    -4120.915967        0.2983060262E-01   83.45%   0.145         0.31872E-05        100.00    
 lbfgs> steps:    312    -4120.915978        0.3333062063E-01   83.40%   0.145         0.39837E-05        100.00    
 lbfgs> steps:    313    -4120.916000        0.4882617326E-01   83.20%   0.145         0.77263E-05        100.00    
 lbfgs> steps:    314    -4120.916004        0.2724891736E-01   83.17%   0.145         0.13102E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    315    -4120.916013        0.4083513554E-01   83.10%   0.145         0.31468E-05        100.00    
 lbfgs> steps:    316    -4120.916020        0.3898912254E-01   83.05%   0.145         0.20829E-05        100.00    
 lbfgs> steps:    317    -4120.916032        0.3186222840E-01   82.99%   0.145         0.40689E-05        100.00    
 lbfgs> steps:    318    -4120.916035        0.3435673713E-01   82.99%   0.145         0.13773E-05        100.00    
 lbfgs> steps:    319    -4120.916038        0.3326132253E-01   83.00%   0.145         0.92300E-06        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    320    -4120.916046        0.3931321598E-01   83.04%   0.145         0.36625E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.320.xyz"
 lbfgs> steps:    321    -4120.916056        0.7837808895E-01   83.05%   0.145         0.36594E-05        100.00    
 lbfgs> steps:    322    -4120.916054        0.3383842531E-01   83.05%   0.145         0.99749E-06        100.00    
 lbfgs> steps:    323    -4120.916056        0.2378086434E-01   83.05%   0.145         0.59396E-06        100.00    
 lbfgs> steps:    324    -4120.916060        0.2725147342E-01   83.06%   0.145         0.16503E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    325    -4120.916071        0.4049785962E-01   83.07%   0.145         0.36054E-05        100.00    
 lbfgs> steps:    326    -4120.916079        0.3034657845E-01   83.08%   0.145         0.28058E-05        100.00    
 lbfgs> steps:    327    -4120.916082        0.2558592956E-01   83.09%   0.145         0.95298E-06        100.00    
 lbfgs> steps:    328    -4120.916084        0.2700066731E-01   83.10%   0.145         0.10811E-05        100.00    
 lbfgs> steps:    329    -4120.916088        0.3055416371E-01   83.11%   0.145         0.11336E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    330    -4120.916094        0.3182007983E-01   83.13%   0.145         0.20111E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.330.xyz"
 lbfgs> steps:    331    -4120.916107        0.4352449712E-01   83.14%   0.145         0.42729E-05        100.00    
 lbfgs> steps:    332    -4120.916110        0.2796475106E-01   83.14%   0.145         0.11605E-05        100.00    
 lbfgs> steps:    333    -4120.916111        0.3086525429E-01   83.15%   0.145         0.56422E-06        100.00    
 lbfgs> steps:    334    -4120.916117        0.3734695697E-01   83.16%   0.144         0.20518E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    335    -4120.916126        0.4159588950E-01   83.15%   0.144         0.31181E-05        100.00    
 lbfgs> steps:    336    -4120.916135        0.3318392388E-01   83.14%   0.144         0.25900E-05        100.00    
 lbfgs> steps:    337    -4120.916152        0.2932167929E-01   83.10%   0.144         0.51477E-05        100.00    
 lbfgs> steps:    338    -4120.916157        0.3234343259E-01   83.08%   0.144         0.13511E-05        100.00    
 lbfgs> steps:    339    -4120.916163        0.3440557115E-01   83.06%   0.144         0.18582E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    340    -4120.916169        0.5665946281E-01   83.05%   0.144         0.25459E-05        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.340.xyz"
 lbfgs> steps:    341    -4120.916174        0.3069181621E-01   83.03%   0.144         0.15062E-05        100.00    
 lbfgs> steps:    342    -4120.916174        0.2965142387E-01   83.03%   0.144         0.48963E-06        100.00    
 lbfgs> steps:    343    -4120.916176        0.3409440354E-01   83.04%   0.144         0.15639E-05        100.00    
 lbfgs> steps:    344    -4120.916178        0.5647045762E-01   83.06%   0.144         0.18912E-05        100.00    
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    345    -4120.916179        0.2826019698E-01   83.05%   0.144         0.41566E-06        100.00    
 lbfgs> steps:    346    -4120.916181        0.2623419547E-01   83.05%   0.144         0.89417E-06        100.00    
 lbfgs> steps:    347    -4120.916183        0.2388579644E-01   83.05%   0.144         0.53118E-06        100.00    
 lbfgs> steps:    348    -4120.916187        0.2792383346E-01   83.06%   0.144         0.22857E-05        100.00    
 lbfgs> steps:    349    -4120.916189        0.2626820106E-01   83.06%   0.144         0.79500E-06        100.00    
 imageredistribution> total distance=    0.1439849987     regular spacing     0.2823235269E-02
 lbfgs> Images equispaced at      350 steps
 lbfgs> Increasing DNEB force constant to      100.0000000    
 lbfgs> steps:    350    -4120.916190        0.2501129045E-01   83.06%   0.141         0.54422E-06        100.00    
 rwg> NEB coordinates were saved to xyz file "neb.350.xyz"
 lbfgs> steps:    351    -4120.742458        0.4002080143        3.02%   0.141         0.11597E-15        100.00    
 lbfgs> steps:    352    -4120.743022        0.6717714609        3.38%   0.142         0.36841E-04        100.00    
 lbfgs> steps:    353    -4120.742350        0.3904182808        2.97%   0.141         0.39549E-04        100.00    
 lbfgs> steps:    354    -4120.743396         2.367505931       13.57%   0.159         0.18721E-03        100.00    
 lbfgs> Decreasing DNEB force constant to      97.08737864    
 lbfgs> steps:    355    -4120.742647        0.4054162202        3.06%   0.141         0.17499E-03        97.087    
 lbfgs> steps:    356    -4120.742777        0.4610709216        3.04%   0.141         0.84712E-05        97.087    
 lbfgs> steps:    357    -4120.742818        0.3049610285        3.02%   0.142         0.52290E-05        97.087    
 lbfgs> steps:    358    -4120.742999        0.2180414777        3.05%   0.142         0.14431E-04        97.087    
 lbfgs> steps:    359    -4120.743082        0.2829020829        3.08%   0.142         0.89385E-05        97.087    
 lbfgs> Decreasing DNEB force constant to      94.25959091    
 lbfgs> steps:    360    -4120.743173        0.1625369891        3.12%   0.143         0.77083E-05        94.260    
 rwg> NEB coordinates were saved to xyz file "neb.360.xyz"
 lbfgs> steps:    361    -4120.743236        0.1456919785        3.19%   0.143         0.68562E-05        94.260    
 lbfgs> steps:    362    -4120.743266        0.1267217704        3.22%   0.143         0.41154E-05        94.260    
 lbfgs> steps:    363    -4120.743267        0.8213417381E-01    3.20%   0.143         0.20008E-05        94.260    
 lbfgs> steps:    364    -4120.743269        0.7547799833E-01    3.19%   0.143         0.33237E-05        94.260    
 lbfgs> Decreasing DNEB force constant to      91.51416594    
 lbfgs> steps:    365    -4120.743275        0.9431217100E-01    3.18%   0.143         0.28564E-05        91.514    
 lbfgs> steps:    366    -4120.743287        0.6981715031E-01    3.18%   0.143         0.23215E-05        91.514    
 lbfgs> steps:    367    -4120.743322        0.8571195599E-01    3.19%   0.143         0.68293E-05        91.514    
 lbfgs> steps:    368    -4120.743343        0.1310504410        3.19%   0.143         0.40267E-05        91.514    
 lbfgs> steps:    369    -4120.743346        0.7117569885E-01    3.19%   0.143         0.10342E-05        91.514    
 lbfgs> Decreasing DNEB force constant to      88.84870479    
 lbfgs> steps:    370    -4120.743355        0.5017734274E-01    3.19%   0.143         0.18764E-05        88.849    
 rwg> NEB coordinates were saved to xyz file "neb.370.xyz"
 lbfgs> steps:    371    -4120.743369        0.5692952080E-01    3.18%   0.144         0.23896E-05        88.849    
 lbfgs> steps:    372    -4120.743409        0.1294837936        3.16%   0.144         0.74394E-05        88.849    
 lbfgs> steps:    373    -4120.743423        0.6137991077E-01    3.15%   0.144         0.21057E-05        88.849    
 lbfgs> steps:    374    -4120.743434        0.5727475273E-01    3.14%   0.144         0.19277E-05        88.849    
 lbfgs> Decreasing DNEB force constant to      86.26087844    
 lbfgs> steps:    375    -4120.743449        0.6324625063E-01    3.14%   0.144         0.30703E-05        86.261    
 lbfgs> steps:    376    -4120.743479        0.1753406813        3.14%   0.144         0.61752E-05        86.261    
 lbfgs> steps:    377    -4120.743477        0.5427125349E-01    3.13%   0.144         0.15580E-05        86.261    
 lbfgs> steps:    378    -4120.743480        0.3917435980E-01    3.13%   0.144         0.81971E-06        86.261    
 lbfgs> steps:    379    -4120.743494        0.5224307111E-01    3.12%   0.144         0.26755E-05        86.261    
 lbfgs> Decreasing DNEB force constant to      83.74842567    
 lbfgs> steps:    380    -4120.743511        0.7763550202E-01    3.12%   0.144         0.34474E-05        83.748    
 rwg> NEB coordinates were saved to xyz file "neb.380.xyz"
 lbfgs> steps:    381    -4120.743526        0.6115009002E-01    3.12%   0.144         0.28444E-05        83.748    
 lbfgs> steps:    382    -4120.743532        0.4889686832E-01    3.12%   0.144         0.15026E-05        83.748    
 lbfgs> steps:    383    -4120.743541        0.5345676645E-01    3.12%   0.144         0.25329E-05        83.748    
 lbfgs> steps:    384    -4120.743549        0.9470996246E-01    3.13%   0.144         0.28598E-05        83.748    
 lbfgs> Decreasing DNEB force constant to      81.30915113    
 lbfgs> steps:    385    -4120.743551        0.5292250861E-01    3.13%   0.144         0.90941E-06        81.309    
 lbfgs> steps:    386    -4120.743550        0.3556039725E-01    3.13%   0.144         0.14205E-05        81.309    
 lbfgs> steps:    387    -4120.743552        0.3389749585E-01    3.13%   0.144         0.80617E-06        81.309    
 lbfgs> steps:    388    -4120.743561        0.4234068172E-01    3.14%   0.144         0.32119E-05        81.309    
 lbfgs> steps:    389    -4120.743567        0.6524366280E-01    3.15%   0.144         0.20419E-05        81.309    
 lbfgs> Decreasing DNEB force constant to      78.94092343    
 lbfgs> steps:    390    -4120.743569        0.4124422634E-01    3.15%   0.144         0.68948E-06        78.941    
 rwg> NEB coordinates were saved to xyz file "neb.390.xyz"
 lbfgs> steps:    391    -4120.743572        0.3213548862E-01    3.16%   0.144         0.14286E-05        78.941    
 lbfgs> steps:    392    -4120.743576        0.3411808926E-01    3.17%   0.144         0.98324E-06        78.941    
 lbfgs> steps:    393    -4120.743585        0.3648711290E-01    3.20%   0.145         0.26520E-05        78.941    
 lbfgs> steps:    394    -4120.743600        0.8243371518E-01    3.26%   0.145         0.43084E-05        78.941    
 lbfgs> Decreasing DNEB force constant to      76.64167323    
 lbfgs> steps:    395    -4120.743605        0.3732996740E-01    3.27%   0.145         0.11621E-05        76.642    
 lbfgs> steps:    396    -4120.743609        0.3924333407E-01    3.28%   0.145         0.14170E-05        76.642    
 lbfgs> steps:    397    -4120.743608        0.4362004348E-01    3.27%   0.145         0.14832E-05        76.642    
 lbfgs> steps:    398    -4120.743608        0.7234385023E-01    3.25%   0.145         0.25821E-05        76.642    
 lbfgs> steps:    399    -4120.743609        0.3218227046E-01    3.25%   0.145         0.71090E-06        76.642    
 lbfgs> Decreasing DNEB force constant to      74.40939149    
 lbfgs> steps:    400    -4120.743610        0.2611005697E-01    3.25%   0.145         0.11109E-05        74.409    
 rwg> NEB coordinates were saved to xyz file "neb.400.xyz"
 NEB coordinates were saved to binary file "neb.out"
 writeprofile> NEB profile was saved to file "neb.EofS.400"
 lbfgs> steps:    401    -4120.743610        0.2408791799E-01    3.26%   0.145         0.45820E-06        74.409    
 lbfgs> steps:    402    -4120.743612        0.2623347164E-01    3.26%   0.145         0.10502E-05        74.409    
 lbfgs> steps:    403    -4120.743614        0.2645451861E-01    3.27%   0.145         0.88980E-06        74.409    
 lbfgs> steps:    404    -4120.743617        0.3087203182E-01    3.28%   0.145         0.14672E-05        74.409    
 lbfgs> Decreasing DNEB force constant to      72.24212766    
 lbfgs> steps:    405    -4120.743619        0.2867350616E-01    3.28%   0.145         0.85071E-06        72.242    
 lbfgs> steps:    406    -4120.743621        0.3105605852E-01    3.29%   0.145         0.12223E-05        72.242    
 lbfgs> steps:    407    -4120.743623        0.3866954095E-01    3.30%   0.145         0.12135E-05        72.242    
 lbfgs> steps:    408    -4120.743624        0.2535542027E-01    3.30%   0.145         0.62707E-06        72.242    
 lbfgs> steps:    409    -4120.743626        0.2869950862E-01    3.31%   0.145         0.10004E-05        72.242    
 lbfgs> Decreasing DNEB force constant to      70.13798802    
 lbfgs> steps:    410    -4120.743627        0.2888675970E-01    3.31%   0.145         0.60921E-06        70.138    
 rwg> NEB coordinates were saved to xyz file "neb.410.xyz"
 lbfgs> steps:    411    -4120.743628        0.1990457724E-01    3.31%   0.145         0.40266E-06        70.138    
 lbfgs> steps:    412    -4120.743629        0.2073438430E-01    3.32%   0.145         0.80415E-06        70.138    
 lbfgs> steps:    413    -4120.743630        0.2311019368E-01    3.32%   0.145         0.50574E-06        70.138    
 lbfgs> steps:    414    -4120.743631        0.1977722237E-01    3.32%   0.145         0.44559E-06        70.138    
 lbfgs> Decreasing DNEB force constant to      68.09513400    
 lbfgs> steps:    415    -4120.743634        0.3170152564E-01    3.35%   0.145         0.19480E-05        68.095    
 lbfgs> steps:    416    -4120.743636        0.3730348791E-01    3.35%   0.145         0.84524E-06        68.095    
 lbfgs> steps:    417    -4120.743636        0.2197342774E-01    3.35%   0.145         0.33558E-06        68.095    
 lbfgs> steps:    418    -4120.743638        0.1588908820E-01    3.36%   0.145         0.80651E-06        68.095    
 lbfgs> steps:    419    -4120.743640        0.2120377411E-01    3.37%   0.145         0.11053E-05        68.095    
 lbfgs> Decreasing DNEB force constant to      66.11178058    
 lbfgs> steps:    420    -4120.743645        0.2931276227E-01    3.40%   0.145         0.20738E-05        66.112    
 rwg> NEB coordinates were saved to xyz file "neb.420.xyz"
 lbfgs> steps:    421    -4120.743649        0.2392903744E-01    3.42%   0.145         0.14489E-05        66.112    
 lbfgs> steps:    422    -4120.743657        0.2645096964E-01    3.46%   0.145         0.29412E-05        66.112    
 lbfgs> steps:    423    -4120.743661        0.3553799670E-01    3.49%   0.145         0.15698E-05        66.112    
 lbfgs> steps:    424    -4120.743662        0.2706464757E-01    3.49%   0.145         0.69587E-06        66.112    
 lbfgs> Decreasing DNEB force constant to      64.18619474    
 lbfgs> steps:    425    -4120.743664        0.3130042489E-01    3.49%   0.145         0.15017E-05        64.186    
 lbfgs> steps:    426    -4120.743665        0.3352413698E-01    3.49%   0.145         0.10236E-05        64.186    
 lbfgs> steps:    427    -4120.743666        0.2355186406E-01    3.49%   0.145         0.39047E-06        64.186    
 lbfgs> steps:    428    -4120.743669        0.2436305096E-01    3.50%   0.145         0.11550E-05        64.186    
 lbfgs> steps:    429    -4120.743670        0.2260680965E-01    3.51%   0.145         0.55796E-06        64.186    
 lbfgs> Decreasing DNEB force constant to      62.31669392    
 lbfgs> steps:    430    -4120.743671        0.1963207726E-01    3.51%   0.145         0.43255E-06        62.317    
 rwg> NEB coordinates were saved to xyz file "neb.430.xyz"
 lbfgs> steps:    431    -4120.743674        0.2572452067E-01    3.52%   0.145         0.16009E-05        62.317    
 lbfgs> steps:    432    -4120.743676        0.3047833025E-01    3.52%   0.145         0.65905E-06        62.317    
 lbfgs> steps:    433    -4120.743676        0.2083274037E-01    3.52%   0.145         0.32302E-06        62.317    
 lbfgs> steps:    434    -4120.743676        0.1551186382E-01    3.52%   0.145         0.62748E-06        62.317    
 lbfgs> Decreasing DNEB force constant to      60.50164458    
 lbfgs> steps:    435    -4120.743678        0.1611288825E-01    3.52%   0.145         0.62870E-06        60.502    
 lbfgs> steps:    436    -4120.743680        0.1832003920E-01    3.53%   0.145         0.97683E-06        60.502    
 lbfgs> steps:    437    -4120.743687        0.6057873064E-01    3.56%   0.145         0.31411E-05        60.502    
 lbfgs> steps:    438    -4120.743686        0.1755238547E-01    3.55%   0.145         0.10820E-05        60.502    
 lbfgs> steps:    439    -4120.743686        0.1236118400E-01    3.55%   0.145         0.41612E-06        60.502    
 lbfgs> Decreasing DNEB force constant to      58.73946076    
 lbfgs> steps:    440    -4120.743686        0.1684573657E-01    3.55%   0.145         0.78711E-06        58.739    
 rwg> NEB coordinates were saved to xyz file "neb.440.xyz"
 lbfgs> steps:    441    -4120.743687        0.3001111430E-01    3.54%   0.145         0.11514E-05        58.739    
 lbfgs> steps:    442    -4120.743687        0.1696637285E-01    3.54%   0.145         0.24385E-06        58.739    
 lbfgs> steps:    443    -4120.743687        0.1332792381E-01    3.55%   0.145         0.49618E-06        58.739    
 lbfgs> steps:    444    -4120.743688        0.1194682650E-01    3.55%   0.145         0.32620E-06        58.739    
 lbfgs> Decreasing DNEB force constant to      57.02860268    
 lbfgs> steps:    445    -4120.743688        0.1192276142E-01    3.55%   0.145         0.57960E-06        57.029    
 lbfgs> steps:    446    -4120.743689        0.1205219731E-01    3.55%   0.145         0.47908E-06        57.029    
 lbfgs> steps:    447    -4120.743690        0.1463439430E-01    3.55%   0.145         0.56165E-06        57.029    
 lbfgs> steps:    448    -4120.743690        0.1107601231E-01    3.55%   0.145         0.27718E-06        57.029    
 lbfgs> steps:    449    -4120.743690        0.1244842178E-01    3.55%   0.145         0.37278E-06        57.029    
 lbfgs> Decreasing DNEB force constant to      55.36757542    
 lbfgs> steps:    450    -4120.743690        0.1085725086E-01    3.55%   0.145         0.36728E-06        55.368    
 rwg> NEB coordinates were saved to xyz file "neb.450.xyz"
 lbfgs> steps:    451    -4120.743691        0.9925931720E-02    3.55%   0.145         0.42619E-06        55.368    
 lbfgs> steps:    452    -4120.743693        0.1303678573E-01    3.56%   0.145         0.80260E-06        55.368    
 lbfgs> steps:    453    -4120.743694        0.1672690181E-01    3.56%   0.145         0.52278E-06        55.368    
 lbfgs> steps:    454    -4120.743694        0.1104424642E-01    3.56%   0.145         0.21065E-06        55.368    
 lbfgs> Decreasing DNEB force constant to      53.75492759    
 lbfgs> steps:    455    -4120.743695        0.1142998954E-01    3.57%   0.145         0.48140E-06        53.755    
 lbfgs> steps:    456    -4120.743696        0.9785827302E-02    3.57%   0.145         0.38363E-06        53.755    
 lbfgs> steps:    457    -4120.743701        0.2797563471E-01    3.59%   0.146         0.23971E-05        53.755    
 lbfgs> steps:    458    -4120.743700        0.1608993828E-01    3.58%   0.146         0.61693E-06        53.755    
 lbfgs> steps:    459    -4120.743700        0.9258145062E-02    3.58%   0.146         0.24796E-06        53.755    
 lbfgs> Decreasing DNEB force constant to      52.18925009    
 lbfgs> steps:    460    -4120.743703        0.1097689208E-01    3.59%   0.146         0.83079E-06        52.189    
 rwg> NEB coordinates were saved to xyz file "neb.460.xyz"
 lbfgs> steps:    461    -4120.743710        0.1849146289E-01    3.62%   0.146         0.30166E-05        52.189    
 lbfgs> steps:    462    -4120.743717        0.4499586993E-01    3.64%   0.146         0.24505E-05        52.189    
 lbfgs> steps:    463    -4120.743714        0.1761730689E-01    3.63%   0.146         0.12123E-05        52.189    
 lbfgs> steps:    464    -4120.743714        0.1026723583E-01    3.62%   0.146         0.33684E-06        52.189    
 lbfgs> Decreasing DNEB force constant to      50.66917484    
 lbfgs> steps:    465    -4120.743722        0.3613600659E-01    3.65%   0.146         0.29767E-05        50.669    
 lbfgs> steps:    466    -4120.743721        0.1858338230E-01    3.64%   0.146         0.73525E-06        50.669    
 lbfgs> steps:    467    -4120.743720        0.9828623898E-02    3.64%   0.146         0.39732E-06        50.669    
 lbfgs> steps:    468    -4120.743723        0.1411871492E-01    3.64%   0.146         0.10145E-05        50.669    
 lbfgs> steps:    469    -4120.743728        0.2033925375E-01    3.65%   0.146         0.16132E-05        50.669    
 lbfgs> Decreasing DNEB force constant to      49.19337363    
 lbfgs> steps:    470    -4120.743731        0.2327785432E-01    3.65%   0.146         0.10061E-05        49.193    
 rwg> NEB coordinates were saved to xyz file "neb.470.xyz"
 lbfgs> steps:    471    -4120.743731        0.1285276480E-01    3.65%   0.146         0.28944E-06        49.193    
 lbfgs> steps:    472    -4120.743732        0.1074165104E-01    3.65%   0.146         0.43087E-06        49.193    
 lbfgs> steps:    473    -4120.743733        0.1125236698E-01    3.66%   0.146         0.50249E-06        49.193    
 lbfgs> steps:    474    -4120.743738        0.1362588611E-01    3.66%   0.146         0.13310E-05        49.193    
 lbfgs> Decreasing DNEB force constant to      47.76055693    
 lbfgs> steps:    475    -4120.743741        0.2188707391E-01    3.66%   0.146         0.10170E-05        47.761    
 lbfgs> steps:    476    -4120.743741        0.1188752975E-01    3.66%   0.146         0.30848E-06        47.761    
 lbfgs> steps:    477    -4120.743741        0.9468487611E-02    3.66%   0.146         0.27316E-06        47.761    
 lbfgs> steps:    478    -4120.743742        0.8306177050E-02    3.66%   0.146         0.27085E-06        47.761    
 lbfgs> steps:    479    -4120.743746        0.1290658773E-01    3.66%   0.146         0.11994E-05        47.761    
 lbfgs> Decreasing DNEB force constant to      46.36947274    
 lbfgs> steps:    480    -4120.743748        0.1183819119E-01    3.66%   0.146         0.33413E-06        46.369    
 rwg> NEB coordinates were saved to xyz file "neb.480.xyz"
 lbfgs> steps:    481    -4120.743749        0.9127115993E-02    3.66%   0.146         0.33911E-06        46.369    
 lbfgs> steps:    482    -4120.743750        0.1043982023E-01    3.66%   0.146         0.35537E-06        46.369    
 lbfgs> steps:    483    -4120.743751        0.8697724302E-02    3.66%   0.146         0.26600E-06        46.369    
 lbfgs> steps:    484    -4120.743754        0.1204715196E-01    3.66%   0.146         0.84033E-06        46.369    
 lbfgs> Decreasing DNEB force constant to      45.01890558    
 lbfgs> steps:    485    -4120.743755        0.1338217067E-01    3.65%   0.146         0.39345E-06        45.019    
 lbfgs> steps:    486    -4120.743755        0.7656514119E-02    3.65%   0.146         0.13604E-06        45.019    
 lbfgs> steps:    487    -4120.743755        0.8664958152E-02    3.65%   0.146         0.17334E-06        45.019    
 lbfgs> steps:    488    -4120.743755        0.7624419047E-02    3.65%   0.146         0.12961E-06        45.019    
 lbfgs> steps:    489    -4120.743755        0.9421844106E-02    3.65%   0.146         0.40204E-06        45.019    
 lbfgs> Decreasing DNEB force constant to      43.70767532    
 lbfgs> steps:    490    -4120.743755        0.6714126799E-02    3.65%   0.146         0.13585E-06        43.708    
 rwg> NEB coordinates were saved to xyz file "neb.490.xyz"
 lbfgs> steps:    491    -4120.743755        0.5126500433E-02    3.65%   0.146         0.63863E-07        43.708    
 lbfgs> steps:    492    -4120.743755        0.5865655860E-02    3.65%   0.146         0.17495E-06        43.708    
 lbfgs> steps:    493    -4120.743755        0.5393136202E-02    3.65%   0.146         0.85323E-07        43.708    
 lbfgs> steps:    494    -4120.743756        0.5209346438E-02    3.65%   0.146         0.12499E-06        43.708    
 lbfgs> Decreasing DNEB force constant to      42.43463623    
 lbfgs> steps:    495    -4120.743756        0.5638801877E-02    3.65%   0.146         0.38626E-06        42.435    
 lbfgs> steps:    496    -4120.743757        0.8011296565E-02    3.65%   0.146         0.23042E-06        42.435    
 lbfgs> steps:    497    -4120.743757        0.5062385782E-02    3.65%   0.146         0.10866E-06        42.435    
 lbfgs> steps:    498    -4120.743757        0.9006274508E-02    3.65%   0.146         0.26170E-06        42.435    
 lbfgs> steps:    499    -4120.743757        0.4816176376E-02    3.65%   0.146         0.66005E-07        42.435    
 lbfgs> Decreasing DNEB force constant to      41.19867595    
 lbfgs> steps:    500    -4120.743758        0.5437264593E-02    3.65%   0.146         0.80388E-07        41.199    
 lbfgs> Final DNEB force constant      41.19867595    
 newneb> mean image separation is       0.0029
 writeprofile> NEB profile was saved to file "neb.EofS"
 rwg> NEB coordinates were saved to xyz file "neb.0.xyz"
 NEB coordinates were saved to binary file "neb.out"
 Time to go through NEB:    107.981584000000     
 Reached maximal number of iterations limit.
 time= 107.98 sec (0.22 sec/iteration)
 Following    2 images are candidates for TS:   15   44  
 Index of first candidate is           16
 Image energies are  -4121.46754079465       -4121.46725817845     
  -4121.46598591981       -4121.46294695458       -4121.45757551201     
  -4121.44934332182       -4121.43727568686       -4121.41883716260     
  -4121.38600280381       -4121.32311959390       -4121.22813143938     
  -4121.12504617980       -4121.04126505881       -4120.98909079452     
  -4120.96702470460       -4120.96566618538       -4120.97283895862     
  -4120.98002093013       -4120.98494142814       -4120.98770255939     
  -4120.98814448314       -4120.98624439324       -4120.98267377972     
  -4120.97726068236       -4120.96965270206       -4120.95952171890     
  -4120.94655082933       -4120.93046734151       -4120.91095038644     
  -4120.88763351331       -4120.86014921988       -4120.82796969016     
  -4120.79056811035       -4120.74688819002       -4120.69408432023     
  -4120.62449902972       -4120.52834458955       -4120.40723137789     
  -4120.27424794683       -4120.14350315698       -4120.02541313110     
  -4119.92676238397       -4119.85202782070       -4119.80443361146     
  -4119.78625792833       -4119.79760448725       -4119.83297969897     
  -4119.87676675085       -4119.90595020432       -4119.91510315354     
  -4119.91791838202       -4119.91865259704     
bfgsts> WARNING - CONVU <= MINMAX - resetting CONVU
 bfgsts> resetting maximum step sizes to     0.1000000000    
 
 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1028.6        -1028.6        -1028.7      -4120.96584532      -4120.96549733      -4120.96566619      170.    
predicted gradient component=    -1.739957656    
xmylbfgs> Eigenvalue and RMS=    -1028.571076         169.9409623     after      0 steps
D,D2,D3,E+,E-,E,RMS=     147.48         147.52         147.44      -4120.96583855      -4120.96549235      -4120.96566619     0.336E+04
predicted gradient component=    -1.730996487    
 eigenvalue increased from    -1028.5710764833 to  147.5207229     decreasing step to      0.01000000
D,D2,D3,E+,E-,E,RMS=    -1029.7        -1029.7        -1029.8      -4120.96584532      -4120.96549735      -4120.96566619      218.    
predicted gradient component=    -1.739839331    
xmylbfgs> Eigenvalue, RMS, % change=   -1029.670833        218.3706787       0.1068066384     after      1 steps, step: 0.0100000000
D,D2,D3,E+,E-,E,RMS=    -1034.1        -1034.1        -1034.2      -4120.96584534      -4120.96549737      -4120.96566619      81.1    
predicted gradient component=    -1.739854583    
xmylbfgs> Eigenvalue, RMS, % change=   -1034.063716        81.06450238       0.4248173755     after      2 steps, step: 0.0040831611
D,D2,D3,E+,E-,E,RMS=    -1035.9        -1035.9        -1036.0      -4120.96584534      -4120.96549739      -4120.96566619      67.4    
predicted gradient component=    -1.739769987    
xmylbfgs> Eigenvalue, RMS, % change=   -1035.879944        67.37092153       0.1753319698     after      3 steps, step: 0.0030516638
D,D2,D3,E+,E-,E,RMS=    -1042.7        -1042.6        -1042.7      -4120.96584529      -4120.96549750      -4120.96566619      121.    
predicted gradient component=    -1.738941837    
xmylbfgs> Eigenvalue, RMS, % change=   -1042.624199        120.6730234       0.6468538395     after      4 steps, step: 0.0174435370
D,D2,D3,E+,E-,E,RMS=    -1048.5        -1048.4        -1048.5      -4120.96584516      -4120.96549770      -4120.96566619      131.    
predicted gradient component=    -1.737285102    
xmylbfgs> Eigenvalue, RMS, % change=   -1048.433552        130.5483323       0.5540983801     after      5 steps, step: 0.0205524105
D,D2,D3,E+,E-,E,RMS=    -1056.3        -1056.2        -1056.3      -4120.96584465      -4120.96549828      -4120.96566619      134.    
predicted gradient component=    -1.731853949    
xmylbfgs> Eigenvalue, RMS, % change=   -1056.240529        133.9840268       0.7391286441     after      6 steps, step: 0.0427989565
D,D2,D3,E+,E-,E,RMS=    -1037.8        -1037.7        -1037.8      -4120.96584392      -4120.96549883      -4120.96566619      389.    
predicted gradient component=    -1.725448051    
xmylbfgs> Eigenvalue, RMS, % change=   -1037.746826        389.3490523        1.782101609     after      7 steps, step: 0.0370281779
D,D2,D3,E+,E-,E,RMS=    -1059.0        -1059.0        -1059.1      -4120.96584453      -4120.96549843      -4120.96566619      40.9    
predicted gradient component=    -1.730509603    
xmylbfgs> Eigenvalue, RMS, % change=   -1059.011993        40.91931227        2.008019468     after      8 steps, step: 0.0277191770
D,D2,D3,E+,E-,E,RMS=    -1059.4        -1059.3        -1059.4      -4120.96584454      -4120.96549843      -4120.96566619      24.4    
predicted gradient component=    -1.730545582    
xmylbfgs> Eigenvalue, RMS, % change=   -1059.320725        24.37485025       0.2914432923E-01 after      9 steps, step: 0.0012900967
D,D2,D3,E+,E-,E,RMS=    -1059.8        -1059.7        -1059.8      -4120.96584452      -4120.96549845      -4120.96566619      32.3    
predicted gradient component=    -1.730319332    
xmylbfgs> Eigenvalue, RMS, % change=   -1059.744674        32.28407099       0.4000484054E-01 after     10 steps, step: 0.0035204039
D,D2,D3,E+,E-,E,RMS=    -1060.1        -1060.1        -1060.1      -4120.96584448      -4120.96549849      -4120.96566619      39.9    
predicted gradient component=    -1.729986193    
xmylbfgs> Eigenvalue, RMS, % change=   -1060.053989        39.88280053       0.2917923051E-01 after     11 steps, step: 0.0035102568
D,D2,D3,E+,E-,E,RMS=    -1060.7        -1060.7        -1060.8      -4120.96584439      -4120.96549858      -4120.96566619      34.6    
predicted gradient component=    -1.729055298    
xmylbfgs> Eigenvalue, RMS, % change=   -1060.698886        34.58561300       0.6079923434E-01 after     12 steps, step: 0.0087680228
D,D2,D3,E+,E-,E,RMS=    -1061.0        -1061.0        -1061.1      -4120.96584429      -4120.96549869      -4120.96566619      45.1    
predicted gradient component=    -1.728028628    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.008432        45.13653021       0.2917464761E-01 after     13 steps, step: 0.0100291632
D,D2,D3,E+,E-,E,RMS=    -1061.3        -1061.3        -1061.3      -4120.96584424      -4120.96549874      -4120.96566619      17.7    
predicted gradient component=    -1.727523741    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.259294        17.70344829       0.2363819366E-01 after     14 steps, step: 0.0044953740
D,D2,D3,E+,E-,E,RMS=    -1061.4        -1061.3        -1061.4      -4120.96584428      -4120.96549871      -4120.96566619      7.88    
predicted gradient component=    -1.727841718    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.327992        7.875927248       0.6472848843E-02 after     15 steps, step: 0.0024523820
D,D2,D3,E+,E-,E,RMS=    -1061.4        -1061.4        -1061.4      -4120.96584428      -4120.96549870      -4120.96566619      6.31    
predicted gradient component=    -1.727902136    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.361528        6.314325618       0.3159712598E-02 after     16 steps, step: 0.0008680599
D,D2,D3,E+,E-,E,RMS=    -1061.4        -1061.4        -1061.5      -4120.96584428      -4120.96549871      -4120.96566619      7.82    
predicted gradient component=    -1.727858289    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.407974        7.823622851       0.4375866316E-02 after     17 steps, step: 0.0018225689
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.4        -1061.5      -4120.96584426      -4120.96549872      -4120.96566619      17.0    
predicted gradient component=    -1.727707972    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.415538        16.97642743       0.7125929127E-03 after     18 steps, step: 0.0027447463
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.5      -4120.96584426      -4120.96549873      -4120.96566619      5.03    
predicted gradient component=    -1.727648528    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.453894        5.033074762       0.3613568683E-02 after     19 steps, step: 0.0006238343
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.5      -4120.96584425      -4120.96549873      -4120.96566619      3.18    
predicted gradient component=    -1.727595259    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.462986        3.183406527       0.8565854730E-03 after     20 steps, step: 0.0005128144
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.5      -4120.96584425      -4120.96549874      -4120.96566619      3.29    
predicted gradient component=    -1.727544959    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.470873        3.292810202       0.7430162089E-03 after     21 steps, step: 0.0006949316
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549874      -4120.96566619      3.76    
predicted gradient component=    -1.727518338    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.479737        3.763407973       0.8350356057E-03 after     22 steps, step: 0.0008508486
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549874      -4120.96566619      9.22    
predicted gradient component=    -1.727484610    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.478499        9.222321563       0.1166807040E-03 after     23 steps, step: 0.0016676614
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549874      -4120.96566619      1.97    
predicted gradient component=    -1.727509675    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.489702        1.968875267       0.1055411320E-02 after     24 steps, step: 0.0004888414
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584425      -4120.96549874      -4120.96566619      1.66    
predicted gradient component=    -1.727519839    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.491221        1.663109168       0.1431590015E-03 after     25 steps, step: 0.0001561411
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584425      -4120.96549874      -4120.96566619      1.73    
predicted gradient component=    -1.727521617    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.494167        1.725329928       0.2774834171E-03 after     26 steps, step: 0.0004150074
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549874      -4120.96566619      3.44    
predicted gradient component=    -1.727503145    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.495847        3.437599673       0.1582522978E-03 after     27 steps, step: 0.0006158121
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549874      -4120.96566619      1.15    
predicted gradient component=    -1.727489839    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.497765        1.149987055       0.1807146868E-03 after     28 steps, step: 0.0003708101
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549874      -4120.96566619     0.973    
predicted gradient component=    -1.727482945    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.498403       0.9728765463       0.6013290362E-04 after     29 steps, step: 0.0001238252
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619      1.16    
predicted gradient component=    -1.727472950    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.499597        1.155129294       0.1124701689E-03 after     30 steps, step: 0.0003189458
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619      1.02    
predicted gradient component=    -1.727469380    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.500793        1.017389497       0.1126792719E-03 after     31 steps, step: 0.0004135120
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619      3.40    
predicted gradient component=    -1.727479817    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.499717        3.397320641       0.1013411170E-03 after     32 steps, step: 0.0005551914
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.447    
predicted gradient component=    -1.727472459    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.501571       0.4467349827       0.1746113081E-03 after     33 steps, step: 0.0001777310
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.324    
predicted gradient component=    -1.727473882    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.501657       0.3243056620       0.8115244157E-05 after     34 steps, step: 0.0000370343
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.381    
predicted gradient component=    -1.727474746    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.501831       0.3813837589       0.1643737702E-04 after     35 steps, step: 0.0001199420
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.320    
predicted gradient component=    -1.727475274    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.501942       0.3204830385       0.1037113787E-04 after     36 steps, step: 0.0001140100
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.810    
predicted gradient component=    -1.727461786    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.501883       0.8101881949       0.5533710559E-05 after     37 steps, step: 0.0002047060
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.120    
predicted gradient component=    -1.727470553    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502019       0.1202569231       0.1285221864E-04 after     38 steps, step: 0.0000857062
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.105    
predicted gradient component=    -1.727470672    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502027       0.1046415408       0.7497055253E-06 after     39 steps, step: 0.0000111078
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.103    
predicted gradient component=    -1.727470603    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502049       0.1032815367       0.2059769009E-05 after     40 steps, step: 0.0000444491
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.693E-01
predicted gradient component=    -1.727470740    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502060       0.6933894891E-01   0.1024525479E-05 after     41 steps, step: 0.0000382748
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.170    
predicted gradient component=    -1.727471445    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502058       0.1697279230       0.1646704652E-06 after     42 steps, step: 0.0000427740
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.354E-01
predicted gradient component=    -1.727470926    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502065       0.3535691020E-01   0.6190995933E-06 after     43 steps, step: 0.0000145160
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.297E-01
predicted gradient component=    -1.727470899    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502065       0.2965058691E-01   0.6453432835E-07 after     44 steps, step: 0.0000034012
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.235E-01
predicted gradient component=    -1.727470749    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502067       0.2346042377E-01   0.1777984994E-06 after     45 steps, step: 0.0000160673
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.175E-01
predicted gradient component=    -1.727470781    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502068       0.1745253579E-01   0.9964161205E-07 after     46 steps, step: 0.0000126271
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.515E-01
predicted gradient component=    -1.727470899    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.5154867295E-01   0.1020510614E-07 after     47 steps, step: 0.0000182557
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.774E-02
predicted gradient component=    -1.727470890    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.7743922661E-02   0.6327189796E-07 after     48 steps, step: 0.0000038956
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.589E-02
predicted gradient component=    -1.727470913    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.5892964857E-02   0.6431610122E-08 after     49 steps, step: 0.0000022987
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.575E-02
predicted gradient component=    -1.727470940    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.5754552816E-02   0.1226146836E-07 after     50 steps, step: 0.0000046290
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.261E-01
predicted gradient component=    -1.727470926    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.2614259133E-01   0.1173813508E-07 after     51 steps, step: 0.0000064553
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.362E-02
predicted gradient component=    -1.727470926    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.3617133492E-02   0.1838906451E-07 after     52 steps, step: 0.0000022351
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.232E-02
predicted gradient component=    -1.727470926    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.2324804915E-02   0.1051464646E-08 after     53 steps, step: 0.0000005971
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.133E-02
predicted gradient component=    -1.727470944    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.1328721579E-02   0.9583090941E-09 after     54 steps, step: 0.0000013285
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.128E-02
predicted gradient component=    -1.727470931    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.1280007499E-02   0.2799378965E-09 after     55 steps, step: 0.0000006517
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.219E-02
predicted gradient component=    -1.727470953    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.2193813624E-02   0.3041639093E-09 after     56 steps, step: 0.0000006696
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.742E-03
predicted gradient component=    -1.727470944    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.7418191869E-03   0.8073195591E-10 after     57 steps, step: 0.0000002139
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.583E-03
predicted gradient component=    -1.727470931    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.5827591396E-03   0.3568142535E-09 after     58 steps, step: 0.0000001235
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.658E-03
predicted gradient component=    -1.727470949    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.6580577865E-03   0.7523986955E-09 after     59 steps, step: 0.0000004573
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.388E-03
predicted gradient component=    -1.727470926    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.3881105507E-03   0.2655650808E-09 after     60 steps, step: 0.0000003728
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.167E-03
predicted gradient component=    -1.727470958    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.1666397576E-03   0.7806516671E-09 after     61 steps, step: 0.0000002538
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.157E-03
predicted gradient component=    -1.727470949    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.1566529977E-03   0.2002555203E-09 after     62 steps, step: 0.0000001200
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.121E-03
predicted gradient component=    -1.727470949    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.1208145444E-03   0.9734316096E-09 after     63 steps, step: 0.0000000704
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.576E-04
predicted gradient component=    -1.727470940    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.5755366505E-04   0.5063686489E-09 after     64 steps, step: 0.0000000340
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.413E-04
predicted gradient component=    -1.727470944    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.4125306680E-04   0.5974893017E-09 after     65 steps, step: 0.0000000176
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.443E-04
predicted gradient component=    -1.727470972    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.4426503830E-04   0.4489416461E-09 after     66 steps, step: 0.0000000147
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.300E-04
predicted gradient component=    -1.727470953    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.2995731856E-04   0.1540740140E-09 after     67 steps, step: 0.0000000216
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.211E-04
predicted gradient component=    -1.727470967    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.2107198172E-04   0.7094944483E-09 after     68 steps, step: 0.0000000202
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.136E-04
predicted gradient component=    -1.727470949    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.1361042593E-04   0.1052278606E-08 after     69 steps, step: 0.0000000108
D,D2,D3,E+,E-,E,RMS=    -1061.5        -1061.5        -1061.6      -4120.96584424      -4120.96549875      -4120.96566619     0.724E-05
predicted gradient component=    -1.727470953    
xmylbfgs> Eigenvalue, RMS, % change=   -1061.502069       0.7243151270E-05   0.1157322255E-09 after     70 steps, step: 0.0000000030
xmylbfgs> Smallest eigenvalue converged in   70 steps. Eigenvalue=  -1061.5020695 RMS force=      0.0000072 % change=    0.11573E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000201151
beig> Overlap with previous vector=      0.9942074
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.172835E+01   -0.106150E+04 -0.162821E-02 0.909091E-01    0.385864E+00
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964626        0.9207500360E-01 after      0 steps
 energy increase:    -4120.96462577906     to     -4011.58118079125     decreasing step to  0.61040205E-02
 energy increase:    -4120.96462577906     to     -4118.56261467785     decreasing step to  0.61040205E-03
 energy increase:    -4120.96462577906     to     -4120.93854439489     decreasing step to  0.61040205E-04
 mylbfgs> Energy and RMS force=    -4120.964407         1.031390760     after      1 steps, step:  0.61040E-04
 mylbfgs> Energy and RMS force=    -4120.964629        0.3467498189E-01 after      2 steps, step:  0.54775E-04
 mylbfgs> Energy and RMS force=    -4120.964629        0.3203792241E-01 after      3 steps, step:  0.18642E-05
 bfgsts> RMS grad=      0.0857187 subspace grad=      0.0320379 unscaled EF step length=      0.0016282
 
 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1863.6        -1863.6        -1863.7      -4120.96457080      -4120.96470587      -4120.96462902      250.    
predicted gradient component=    0.6753817979    
xmylbfgs> Eigenvalue and RMS=    -1863.586155         249.5635640     after      0 steps
D,D2,D3,E+,E-,E,RMS=    -866.32        -866.27        -866.37      -4120.96456559      -4120.96470110      -4120.96462902     0.315E+04
predicted gradient component=    0.6775431621    
xmylbfgs> Eigenvalue, RMS, % change=   -866.2746357        3149.154898        115.1264828     after      1 steps, step: 0.1000000000
D,D2,D3,E+,E-,E,RMS=    -1877.8        -1877.7        -1877.8      -4120.96457071      -4120.96470610      -4120.96462902      138.    
predicted gradient component=    0.6769393531    
xmylbfgs> Eigenvalue, RMS, % change=   -1877.724852        137.8261868        53.86573093     after      2 steps, step: 0.0887764964
D,D2,D3,E+,E-,E,RMS=    -1882.0        -1881.9        -1882.0      -4120.96457063      -4120.96470622      -4120.96462902      132.    
predicted gradient component=    0.6779434807    
xmylbfgs> Eigenvalue, RMS, % change=   -1881.909869        131.9494309       0.2223813550     after      3 steps, step: 0.0042256107
D,D2,D3,E+,E-,E,RMS=    -1917.9        -1917.8        -1917.9      -4120.96456849      -4120.96470872      -4120.96462902      301.    
predicted gradient component=    0.7011501930    
xmylbfgs> Eigenvalue, RMS, % change=   -1917.823785        301.4366999        1.872639003     after      4 steps, step: 0.1290261980
D,D2,D3,E+,E-,E,RMS=    -1914.8        -1914.7        -1914.8      -4120.96456831      -4120.96470888      -4120.96462902      428.    
predicted gradient component=    0.7028575465    
xmylbfgs> Eigenvalue, RMS, % change=   -1914.703151        428.0740705       0.1629826540     after      5 steps, step: 0.0409565188
D,D2,D3,E+,E-,E,RMS=    -1942.1        -1942.0        -1942.1      -4120.96456883      -4120.96470862      -4120.96462902      56.6    
predicted gradient component=    0.6989571557    
xmylbfgs> Eigenvalue, RMS, % change=   -1942.006208        56.63766321        1.405920137     after      6 steps, step: 0.0363410806
D,D2,D3,E+,E-,E,RMS=    -1943.1        -1943.0        -1943.2      -4120.96456883      -4120.96470863      -4120.96462902      40.2    
predicted gradient component=    0.6989889516    
xmylbfgs> Eigenvalue, RMS, % change=   -1943.043938        40.15535331       0.5340748201E-01 after      7 steps, step: 0.0034567397
D,D2,D3,E+,E-,E,RMS=    -1945.1        -1945.1        -1945.2      -4120.96456884      -4120.96470865      -4120.96462902      34.1    
predicted gradient component=    0.6990345355    
xmylbfgs> Eigenvalue, RMS, % change=   -1945.086534        34.12521938       0.1050130737     after      8 steps, step: 0.0135747495
D,D2,D3,E+,E-,E,RMS=    -1945.6        -1945.5        -1945.7      -4120.96456887      -4120.96470862      -4120.96462902      87.7    
predicted gradient component=    0.6987868119    
xmylbfgs> Eigenvalue, RMS, % change=   -1945.544796        87.72195638       0.2355446879E-01 after      9 steps, step: 0.0112223942
D,D2,D3,E+,E-,E,RMS=    -1946.7        -1946.6        -1946.7      -4120.96456888      -4120.96470862      -4120.96462902      31.3    
predicted gradient component=    0.6986836570    
xmylbfgs> Eigenvalue, RMS, % change=   -1946.594826        31.29426107       0.5394188989E-01 after     10 steps, step: 0.0028718960
D,D2,D3,E+,E-,E,RMS=    -1947.1        -1947.1        -1947.2      -4120.96456890      -4120.96470860      -4120.96462902      18.9    
predicted gradient component=    0.6984812626    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.084959        18.89939211       0.2517263098E-01 after     11 steps, step: 0.0038713204
D,D2,D3,E+,E-,E,RMS=    -1947.4        -1947.4        -1947.5      -4120.96456893      -4120.96470858      -4120.96462902      18.4    
predicted gradient component=    0.6982314608    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.364012        18.35015020       0.1432979162E-01 after     12 steps, step: 0.0042632283
D,D2,D3,E+,E-,E,RMS=    -1947.7        -1947.7        -1947.8      -4120.96456896      -4120.96470855      -4120.96462902      25.7    
predicted gradient component=    0.6979642694    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.656380        25.70168926       0.1501127720E-01 after     13 steps, step: 0.0060664572
D,D2,D3,E+,E-,E,RMS=    -1947.6        -1947.6        -1947.7      -4120.96456899      -4120.96470852      -4120.96462902      40.8    
predicted gradient component=    0.6976943405    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.561214        40.82542917       0.4886422674E-02 after     14 steps, step: 0.0054004219
D,D2,D3,E+,E-,E,RMS=    -1947.8        -1947.8        -1947.9      -4120.96456897      -4120.96470854      -4120.96462902      6.86    
predicted gradient component=    0.6978545525    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.781840        6.864499057       0.1132702780E-01 after     15 steps, step: 0.0030871797
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.8        -1947.9      -4120.96456897      -4120.96470854      -4120.96462902      5.77    
predicted gradient component=    0.6978545935    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.795192        5.766835484       0.6855024080E-03 after     16 steps, step: 0.0002827239
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.8        -1948.0      -4120.96456898      -4120.96470854      -4120.96462902      6.67    
predicted gradient component=    0.6978121746    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.844679        6.668519397       0.2540578188E-02 after     17 steps, step: 0.0018973238
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.8        -1948.0      -4120.96456898      -4120.96470853      -4120.96462902      12.4    
predicted gradient component=    0.6977789053    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.849904        12.35018690       0.2682600822E-03 after     18 steps, step: 0.0013437471
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456898      -4120.96470853      -4120.96462902      4.01    
predicted gradient component=    0.6977587373    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.866593        4.008141546       0.8568082789E-03 after     19 steps, step: 0.0004056904
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456898      -4120.96470853      -4120.96462902      2.34    
predicted gradient component=    0.6977444355    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.871309        2.336380359       0.2420723148E-03 after     20 steps, step: 0.0003297726
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456898      -4120.96470853      -4120.96462902      2.79    
predicted gradient component=    0.6977319799    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.875335        2.787938315       0.2066819287E-03 after     21 steps, step: 0.0004280266
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456898      -4120.96470853      -4120.96462902      2.44    
predicted gradient component=    0.6977229032    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.879797        2.438839329       0.2290713406E-03 after     22 steps, step: 0.0005220715
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456898      -4120.96470853      -4120.96462902      2.23    
predicted gradient component=    0.6977180101    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.884429        2.231282634       0.2377971372E-03 after     23 steps, step: 0.0008443965
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902      4.21    
predicted gradient component=    0.6977046996    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.882733        4.213999872       0.8705938079E-04 after     24 steps, step: 0.0007230310
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.659    
predicted gradient component=    0.6977144858    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.886448       0.6585933662       0.1907104810E-03 after     25 steps, step: 0.0003812221
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.543    
predicted gradient component=    0.6977158182    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.886657       0.5427143036       0.1074841236E-04 after     26 steps, step: 0.0000544622
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.853    
predicted gradient component=    0.6977169187    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887233       0.8528934357       0.2956689171E-04 after     27 steps, step: 0.0002716291
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902      2.02    
predicted gradient component=    0.6977150269    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887089        2.017389211       0.7397096824E-05 after     28 steps, step: 0.0002531082
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.416    
predicted gradient component=    0.6977139992    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887589       0.4159758436       0.2567976285E-04 after     29 steps, step: 0.0000816190
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.256    
predicted gradient component=    0.6977128396    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887652       0.2562371605       0.3217232245E-05 after     30 steps, step: 0.0000432070
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.210    
predicted gradient component=    0.6977115936    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887717       0.2099586961       0.3333037320E-05 after     31 steps, step: 0.0000746063
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.151    
predicted gradient component=    0.6977115117    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887765       0.1513409518       0.2493606186E-05 after     32 steps, step: 0.0000558599
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.264    
predicted gradient component=    0.6977119483    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887782       0.2642336759       0.8396695898E-06 after     33 steps, step: 0.0000826730
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.804E-01
predicted gradient component=    0.6977120120    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887802       0.8035640454E-01   0.1041230060E-05 after     34 steps, step: 0.0000275774
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.490E-01
predicted gradient component=    0.6977119756    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887805       0.4901096589E-01   0.1492357826E-06 after     35 steps, step: 0.0000097830
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.330E-01
predicted gradient component=    0.6977118983    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887808       0.3296373263E-01   0.1619306528E-06 after     36 steps, step: 0.0000137742
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.787E-01
predicted gradient component=    0.6977117846    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887809       0.7869067456E-01   0.3993103139E-07 after     37 steps, step: 0.0000164852
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.216E-01
predicted gradient component=    0.6977118028    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887810       0.2159170808E-01   0.6498356732E-07 after     38 steps, step: 0.0000046243
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.138E-01
predicted gradient component=    0.6977118301    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887810       0.1376039799E-01   0.1221012099E-07 after     39 steps, step: 0.0000023032
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.111E-01
predicted gradient component=    0.6977118528    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887810       0.1113921111E-01   0.9897954714E-08 after     40 steps, step: 0.0000035022
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.913E-02
predicted gradient component=    0.6977118937    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.9134325643E-02   0.9333398184E-08 after     41 steps, step: 0.0000039555
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.392E-02
predicted gradient component=    0.6977118846    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.3916229362E-02   0.7998960007E-08 after     42 steps, step: 0.0000048642
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.577E-02
predicted gradient component=    0.6977119210    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.5770096376E-02   0.1624391328E-09 after     43 steps, step: 0.0000023984
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.275E-02
predicted gradient component=    0.6977119074    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.2754303276E-02   0.1754123185E-08 after     44 steps, step: 0.0000009563
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.134E-02
predicted gradient component=    0.6977118892    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.1338352744E-02   0.5547980413E-09 after     45 steps, step: 0.0000003373
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.856E-03
predicted gradient component=    0.6977118983    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.8564612078E-03   0.1516884543E-09 after     46 steps, step: 0.0000003704
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.763E-03
predicted gradient component=    0.6977118846    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.7631266414E-03   0.1107833485E-08 after     47 steps, step: 0.0000003874
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.196E-02
predicted gradient component=    0.6977118983    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.1961803245E-02   0.1548751375E-09 after     48 steps, step: 0.0000005875
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.393E-03
predicted gradient component=    0.6977118846    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.3928101440E-03   0.8476810738E-10 after     49 steps, step: 0.0000001341
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.235E-03
predicted gradient component=    0.6977118983    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.2346724997E-03   0.6522194988E-09 after     50 steps, step: 0.0000000659
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.136E-03
predicted gradient component=    0.6977119165    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.1361724971E-03   0.1394903447E-10 after     51 steps, step: 0.0000001011
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.159E-03
predicted gradient component=    0.6977118892    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.1588306986E-03   0.4283345773E-09 after     52 steps, step: 0.0000000565
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.524E-04
predicted gradient component=    0.6977118937    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.5240382333E-04   0.4628277964E-10 after     53 steps, step: 0.0000000243
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.512E-04
predicted gradient component=    0.6977118846    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.5116269535E-04   0.2584365047E-10 after     54 steps, step: 0.0000000121
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.574E-04
predicted gradient component=    0.6977119119    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.5741670879E-04   0.5424365120E-10 after     55 steps, step: 0.0000000207
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.310E-04
predicted gradient component=    0.6977119074    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.3104539576E-04   0.1548751375E-09 after     56 steps, step: 0.0000000281
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.563E-04
predicted gradient component=    0.6977118937    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.5629613253E-04   0.6772927423E-09 after     57 steps, step: 0.0000000144
D,D2,D3,E+,E-,E,RMS=    -1947.9        -1947.9        -1948.0      -4120.96456899      -4120.96470853      -4120.96462902     0.794E-05
predicted gradient component=    0.6977119028    
xmylbfgs> Eigenvalue, RMS, % change=   -1947.887811       0.7943503927E-05   0.4399373725E-09 after     58 steps, step: 0.0000000057
xmylbfgs> Smallest eigenvalue converged in   58 steps. Eigenvalue=  -1947.8878107 RMS force=      0.0000079 % change=    0.43994E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000140195
beig> Overlap with previous vector=      0.9879400
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.696737E+00   -0.194789E+04  0.357688E-03 0.100000E+00    0.544370E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964500        0.2472978663E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964503        0.2356523678E-01 after      1 steps, step:  0.29863E-04
 mylbfgs> Energy and RMS force=    -4120.964502        0.8192679423E-01 after      2 steps, step:  0.17593E-04
 mylbfgs> Energy and RMS force=    -4120.964504        0.2269560450E-01 after      3 steps, step:  0.57029E-05
 bfgsts> RMS grad=      0.0230439 subspace grad=      0.0226956 unscaled EF step length=      0.0003577
 
 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1746.1        -1746.0        -1746.1      -4120.96450905      -4120.96451602      -4120.96450381      56.1    
predicted gradient component=    0.3488436505E-01
xmylbfgs> Eigenvalue and RMS=    -1746.002220         56.12333918     after      0 steps
D,D2,D3,E+,E-,E,RMS=    -427.35        -427.29        -427.40      -4120.96450255      -4120.96450934      -4120.96450381     0.352E+04
predicted gradient component=    0.3392709004E-01
 eigenvalue increased from    -1746.0022203041 to -427.2926629     decreasing step to      0.01000000
D,D2,D3,E+,E-,E,RMS=    -1737.0        -1737.0        -1737.1      -4120.96450901      -4120.96451597      -4120.96450381      311.    
predicted gradient component=    0.3480255600E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1736.970472        311.0085694       0.5199713476     after      1 steps, step: 0.0100000000
D,D2,D3,E+,E-,E,RMS=    -1746.6        -1746.6        -1746.7      -4120.96450905      -4120.96451603      -4120.96450381      24.4    
predicted gradient component=    0.3489987193E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1746.558687        24.37420277       0.5489775907     after      2 steps, step: 0.0079788844
D,D2,D3,E+,E-,E,RMS=    -1746.7        -1746.7        -1746.8      -4120.96450905      -4120.96451603      -4120.96450381      22.2    
predicted gradient component=    0.3490845756E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1746.681146        22.18254044       0.7010944574E-02 after      3 steps, step: 0.0006562331
D,D2,D3,E+,E-,E,RMS=    -1748.0        -1748.0        -1748.1      -4120.96450907      -4120.96451602      -4120.96450381      22.2    
predicted gradient component=    0.3476236543E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1747.979496        22.19266038       0.7427715871E-01 after      4 steps, step: 0.0131059544
D,D2,D3,E+,E-,E,RMS=    -1748.1        -1748.1        -1748.2      -4120.96450909      -4120.96451601      -4120.96450381      54.5    
predicted gradient component=    0.3459373147E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.084150        54.48787090       0.5986824483E-02 after      5 steps, step: 0.0072049686
D,D2,D3,E+,E-,E,RMS=    -1748.5        -1748.4        -1748.6      -4120.96450911      -4120.96451598      -4120.96450381      15.1    
predicted gradient component=    0.3436435691E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.444622        15.07330846       0.2061670829E-01 after      6 steps, step: 0.0015408116
D,D2,D3,E+,E-,E,RMS=    -1748.6        -1748.5        -1748.6      -4120.96450913      -4120.96451597      -4120.96450381      7.69    
predicted gradient component=    0.3419178483E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.516030        7.693631862       0.4083921596E-02 after      7 steps, step: 0.0012870006
D,D2,D3,E+,E-,E,RMS=    -1748.6        -1748.6        -1748.7      -4120.96450914      -4120.96451596      -4120.96450381      7.22    
predicted gradient component=    0.3406755695E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.552408        7.218535106       0.2080479023E-02 after      8 steps, step: 0.0013175207
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.6        -1748.7      -4120.96450915      -4120.96451595      -4120.96450381      6.74    
predicted gradient component=    0.3398542503E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.602329        6.743596242       0.2854856640E-02 after      9 steps, step: 0.0017213676
D,D2,D3,E+,E-,E,RMS=    -1748.6        -1748.6        -1748.7      -4120.96450916      -4120.96451594      -4120.96450381      21.7    
predicted gradient component=    0.3391086921E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.586840        21.68475499       0.8857704130E-03 after     10 steps, step: 0.0031014497
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.6        -1748.8      -4120.96450915      -4120.96451595      -4120.96450381      3.82    
predicted gradient component=    0.3396522970E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.645450        3.823022090       0.3351747630E-02 after     11 steps, step: 0.0008507710
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450915      -4120.96451595      -4120.96450381      2.93    
predicted gradient component=    0.3399526122E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.650532        2.927329845       0.2906139188E-03 after     12 steps, step: 0.0002788348
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450915      -4120.96451595      -4120.96450381      3.19    
predicted gradient component=    0.3403921710E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.660776        3.192142446       0.5857893911E-03 after     13 steps, step: 0.0008768060
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381      8.99    
predicted gradient component=    0.3407069471E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.658147        8.987699299       0.1503284559E-03 after     14 steps, step: 0.0010042460
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451595      -4120.96450381      2.02    
predicted gradient component=    0.3405370990E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.667630        2.015855748       0.5423018093E-03 after     15 steps, step: 0.0002833954
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451595      -4120.96450381      1.30    
predicted gradient component=    0.3404616109E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.668926        1.302826857       0.7411051353E-04 after     16 steps, step: 0.0001536392
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451595      -4120.96450381      1.19    
predicted gradient component=    0.3404426479E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.670565        1.190816737       0.9376685244E-04 after     17 steps, step: 0.0003217365
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451595      -4120.96450381      1.04    
predicted gradient component=    0.3405094958E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.671903        1.039551323       0.7646109737E-04 after     18 steps, step: 0.0002947666
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381      5.70    
predicted gradient component=    0.3407355052E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.669219        5.700640609       0.1534696462E-03 after     19 steps, step: 0.0005747952
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.544    
predicted gradient component=    0.3406741143E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.672851       0.5443097139       0.2077067861E-03 after     20 steps, step: 0.0002501331
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.454    
predicted gradient component=    0.3406835731E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.672935       0.4542595239       0.4823635535E-05 after     21 steps, step: 0.0000307394
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.503    
predicted gradient component=    0.3407269560E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673196       0.5031536579       0.1493397445E-04 after     22 steps, step: 0.0001381849
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381      1.51    
predicted gradient component=    0.3407409167E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673085        1.514320278       0.6373096485E-05 after     23 steps, step: 0.0001563883
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.332    
predicted gradient component=    0.3407324584E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673347       0.3318197486       0.1500751785E-04 after     24 steps, step: 0.0000516642
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.240    
predicted gradient component=    0.3407293661E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673382       0.2399940313       0.1972666617E-05 after     25 steps, step: 0.0000244104
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.225    
predicted gradient component=    0.3407297299E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673447       0.2245268115       0.3733228232E-05 after     26 steps, step: 0.0000723996
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.165    
predicted gradient component=    0.3407426902E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673492       0.1646300724       0.2540916144E-05 after     27 steps, step: 0.0000591776
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.236    
predicted gradient component=    0.3407582426E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673520       0.2357292194       0.1633501001E-05 after     28 steps, step: 0.0000741006
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.216    
predicted gradient component=    0.3407688837E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673530       0.2156800900       0.5521750897E-06 after     29 steps, step: 0.0000595128
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.717E-01
predicted gradient component=    0.3407628810E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673541       0.7174947918E-01   0.6192699812E-06 after     30 steps, step: 0.0000237766
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.526E-01
predicted gradient component=    0.3407611075E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673544       0.5257700443E-01   0.1841590542E-06 after     31 steps, step: 0.0000097441
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.402E-01
predicted gradient component=    0.3407610166E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673548       0.4018477189E-01   0.2132237055E-06 after     32 steps, step: 0.0000175180
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.307E-01
predicted gradient component=    0.3407633358E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673550       0.3069398094E-01   0.1424587252E-06 after     33 steps, step: 0.0000177115
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.157    
predicted gradient component=    0.3407623353E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673547       0.1566396417       0.2056033281E-06 after     34 steps, step: 0.0000244153
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.130E-01
predicted gradient component=    0.3407641088E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673551       0.1304978674E-01   0.2663388403E-06 after     35 steps, step: 0.0000123181
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.109E-01
predicted gradient component=    0.3407639269E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673551       0.1091283295E-01   0.3947704636E-08 after     36 steps, step: 0.0000012609
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.718E-02
predicted gradient component=    0.3407638360E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.7176136412E-02   0.1383600209E-07 after     37 steps, step: 0.0000050811
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.180E-01
predicted gradient component=    0.3407659278E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673551       0.1801806565E-01   0.1289445513E-07 after     38 steps, step: 0.0000050203
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.306E-02
predicted gradient component=    0.3407643362E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.3062667196E-02   0.1754336598E-07 after     39 steps, step: 0.0000027898
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.216E-02
predicted gradient component=    0.3407640179E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.2161064238E-02   0.4889901723E-09 after     40 steps, step: 0.0000005386
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.256E-02
predicted gradient component=    0.3407642453E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.2557483567E-02   0.8035499682E-09 after     41 steps, step: 0.0000012759
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.324E-02
predicted gradient component=    0.3407638815E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.3244248849E-02   0.9903328497E-09 after     42 steps, step: 0.0000011321
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.104E-02
predicted gradient component=    0.3407640634E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.1038655589E-02   0.4728018891E-09 after     43 steps, step: 0.0000003178
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.740E-03
predicted gradient component=    0.3407640179E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.7400946010E-03   0.2006306900E-10 after     44 steps, step: 0.0000002135
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.749E-03
predicted gradient component=    0.3407638815E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.7489688886E-03   0.9634954068E-09 after     45 steps, step: 0.0000003346
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.121E-02
predicted gradient component=    0.3407639724E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.1210188297E-02   0.5202355091E-09 after     46 steps, step: 0.0000004398
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.304E-03
predicted gradient component=    0.3407641998E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.3036331117E-03   0.5188572296E-09 after     47 steps, step: 0.0000001858
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.194E-03
predicted gradient component=    0.3407642453E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.1940767699E-03   0.1875890450E-09 after     48 steps, step: 0.0000000506
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.189E-03
predicted gradient component=    0.3407639724E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.1886886336E-03   0.3077724194E-09 after     49 steps, step: 0.0000000744
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.264E-03
predicted gradient component=    0.3407639269E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.2641706929E-03   0.4595522019E-09 after     50 steps, step: 0.0000001236
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.128E-03
predicted gradient component=    0.3407639724E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.1279508391E-03   0.4864416554E-09 after     51 steps, step: 0.0000000666
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.505E-04
predicted gradient component=    0.3407641998E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.5049076776E-04   0.4458474225E-09 after     52 steps, step: 0.0000000185
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.355E-04
predicted gradient component=    0.3407643362E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.3549214164E-04   0.1863147866E-09 after     53 steps, step: 0.0000000099
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.195E-04
predicted gradient component=    0.3407641543E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.1952447266E-04   0.2664240335E-09 after     54 steps, step: 0.0000000145
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.118E-04
predicted gradient component=    0.3407641998E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.1183860810E-04   0.7150020098E-09 after     55 steps, step: 0.0000000098
D,D2,D3,E+,E-,E,RMS=    -1748.7        -1748.7        -1748.8      -4120.96450914      -4120.96451596      -4120.96450381     0.776E-05
predicted gradient component=    0.3407642453E-01
xmylbfgs> Eigenvalue, RMS, % change=   -1748.673552       0.7759687584E-05   0.2228782020E-09 after     56 steps, step: 0.0000000096
xmylbfgs> Smallest eigenvalue converged in   56 steps. Eigenvalue=  -1748.6735516 RMS force=      0.0000078 % change=    0.22288E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000321563
beig> Overlap with previous vector=      0.9996438
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.331018E-01   -0.174867E+04  0.189297E-04 0.110000E+00    0.310289E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964503        0.2271177746E-01 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964504        0.1236860796E-01 after      1 steps, step:  0.35266E-05
 mylbfgs> Energy and RMS force=    -4120.964504        0.1095387436E-01 after      2 steps, step:  0.10385E-04
 mylbfgs> Energy and RMS force=    -4120.964504        0.8183535609E-02 after      3 steps, step:  0.53317E-05
 bfgsts> RMS grad=      0.0081835 subspace grad=      0.0081835 unscaled EF step length=      0.0000189
 
 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1741.4        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438      2.13    
predicted gradient component=    0.1019570846E-02
xmylbfgs> Eigenvalue and RMS=    -1741.392634         2.131970813     after      0 steps
D,D2,D3,E+,E-,E,RMS=    -404.18        -404.13        -404.24      -4120.96450637      -4120.96450644      -4120.96450438     0.351E+04
predicted gradient component=    0.3800232662E-03
 eigenvalue increased from    -1741.3926340010 to -404.1310506     decreasing step to      0.01000000
D,D2,D3,E+,E-,E,RMS=    -1728.1        -1728.1        -1728.2      -4120.96451293      -4120.96451312      -4120.96450438      352.    
predicted gradient component=    0.9549603419E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1728.050568        352.0886914       0.7720876895     after      1 steps, step: 0.0100000000
D,D2,D3,E+,E-,E,RMS=    -1741.4        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.923    
predicted gradient component=    0.1018729563E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.393459       0.9228992033       0.7662191596     after      2 steps, step: 0.0099204766
D,D2,D3,E+,E-,E,RMS=    -1741.4        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.879    
predicted gradient component=    0.1018511284E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.393643       0.8785462215       0.1060080577E-04 after      3 steps, step: 0.0000263115
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438      1.56    
predicted gradient component=    0.1017547220E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.395681        1.563959997       0.1169918157E-03 after      4 steps, step: 0.0007758834
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438      4.22    
predicted gradient component=    0.1007060746E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.394073        4.218671000       0.9230276994E-04 after      5 steps, step: 0.0003457682
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.474    
predicted gradient component=    0.1014141162E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396390       0.4738843258       0.1330631103E-03 after      6 steps, step: 0.0002946159
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.351    
predicted gradient component=    0.1014013833E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396459       0.3510682951       0.3949079803E-05 after      7 steps, step: 0.0000290891
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.370    
predicted gradient component=    0.1012108442E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396614       0.3696519122       0.8908389927E-05 after      8 steps, step: 0.0001415455
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.858    
predicted gradient component=    0.1010930646E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396588       0.8581196468       0.1514366903E-05 after      9 steps, step: 0.0000699367
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.250    
predicted gradient component=    0.1010998858E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396665       0.2495880483       0.4452744614E-05 after     10 steps, step: 0.0000297270
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.166    
predicted gradient component=    0.1010557753E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396685       0.1662323141       0.1133157334E-05 after     11 steps, step: 0.0000127364
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.176    
predicted gradient component=    0.1008684194E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396730       0.1757960632       0.2580923371E-05 after     12 steps, step: 0.0000596391
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.132    
predicted gradient component=    0.1008020263E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396750       0.1320452765       0.1137320024E-05 after     13 steps, step: 0.0000381927
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.483    
predicted gradient component=    0.1007783794E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396740       0.4831089879       0.5928041316E-06 after     14 steps, step: 0.0000631740
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.670E-01
predicted gradient component=    0.1007979336E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396766       0.6700896580E-01   0.1514327198E-05 after     15 steps, step: 0.0000166421
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.518E-01
predicted gradient component=    0.1008174877E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396767       0.5182683343E-01   0.7784282930E-07 after     16 steps, step: 0.0000053274
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.663E-01
predicted gradient component=    0.1008720574E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396770       0.6627925501E-01   0.1733482020E-06 after     17 steps, step: 0.0000183715
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.163    
predicted gradient component=    0.1009184416E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396769       0.1633811270       0.7774397489E-07 after     18 steps, step: 0.0000154928
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.355E-01
predicted gradient component=    0.1008947947E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396772       0.3549403632E-01   0.1791174245E-06 after     19 steps, step: 0.0000067688
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.239E-01
predicted gradient component=    0.1008947947E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396773       0.2388786951E-01   0.3048433268E-07 after     20 steps, step: 0.0000024632
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.203E-01
predicted gradient component=    0.1008993422E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396773       0.2033376791E-01   0.4498073050E-07 after     21 steps, step: 0.0000072167
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.168E-01
predicted gradient component=    0.1009098014E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1678848573E-01   0.2383770758E-07 after     22 steps, step: 0.0000051918
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.669E-01
predicted gradient component=    0.1009366315E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.6691090328E-01   0.1191222738E-07 after     23 steps, step: 0.0000104572
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.102E-01
predicted gradient component=    0.1009311745E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1019589213E-01   0.3224114813E-07 after     24 steps, step: 0.0000031000
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.778E-02
predicted gradient component=    0.1009302650E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.7780137182E-02   0.2311331986E-08 after     25 steps, step: 0.0000008244
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.101E-01
predicted gradient component=    0.1009357220E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1010839489E-01   0.5916400908E-08 after     26 steps, step: 0.0000034826
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.110E-01
predicted gradient component=    0.1009361768E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1100024711E-01   0.6297507784E-09 after     27 steps, step: 0.0000019981
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.530E-02
predicted gradient component=    0.1009370862E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.5295273079E-02   0.2281222611E-08 after     28 steps, step: 0.0000004551
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.370E-02
predicted gradient component=    0.1009361768E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.3695336232E-02   0.2385312785E-08 after     29 steps, step: 0.0000009352
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.399E-02
predicted gradient component=    0.1009357220E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.3994998383E-02   0.5482491640E-09 after     30 steps, step: 0.0000012360
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.316E-02
predicted gradient component=    0.1009416337E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.3162968532E-02   0.1453253952E-08 after     31 steps, step: 0.0000015809
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.699E-02
predicted gradient component=    0.1009407242E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.6991335280E-02   0.2132046715E-08 after     32 steps, step: 0.0000011606
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.128E-02
predicted gradient component=    0.1009402695E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1278979696E-02   0.1469157343E-08 after     33 steps, step: 0.0000006042
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.953E-03
predicted gradient component=    0.1009416337E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.9528065502E-03   0.3245963042E-09 after     34 steps, step: 0.0000000911
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.884E-03
predicted gradient component=    0.1009393600E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.8842477493E-03   0.6464898154E-09 after     35 steps, step: 0.0000003883
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.593E-03
predicted gradient component=    0.1009416337E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.5925513579E-03   0.2341245507E-09 after     36 steps, step: 0.0000002278
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.113E-02
predicted gradient component=    0.1009425432E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1128386480E-02   0.1043500082E-08 after     37 steps, step: 0.0000003350
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.261E-03
predicted gradient component=    0.1009425432E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.2612704297E-03   0.8616556439E-09 after     38 steps, step: 0.0000000898
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.177E-03
predicted gradient component=    0.1009429980E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1769824225E-03   0.4654679666E-09 after     39 steps, step: 0.0000000325
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.105E-03
predicted gradient component=    0.1009411790E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1048811521E-03   0.1183483870E-09 after     40 steps, step: 0.0000000572
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.113E-03
predicted gradient component=    0.1009398147E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1125619287E-03   0.5420340458E-09 after     41 steps, step: 0.0000000428
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.147E-03
predicted gradient component=    0.1009393600E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.1473429212E-03   0.7401996978E-10 after     42 steps, step: 0.0000000581
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.445E-04
predicted gradient component=    0.1009411790E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.4445061812E-04   0.3069824501E-09 after     43 steps, step: 0.0000000172
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.358E-04
predicted gradient component=    0.1009416337E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.3580379695E-04   0.1848736553E-09 after     44 steps, step: 0.0000000074
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.352E-04
predicted gradient component=    0.1009402695E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.3519474960E-04   0.2274524384E-10 after     45 steps, step: 0.0000000147
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.364E-04
predicted gradient component=    0.1009416337E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.3644625415E-04   0.4118038149E-09 after     46 steps, step: 0.0000000190
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.274E-04
predicted gradient component=    0.1009407242E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.2739222207E-04   0.6861438370E-10 after     47 steps, step: 0.0000000120
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.4        -1741.5      -4120.96451299      -4120.96451319      -4120.96450438     0.856E-05
predicted gradient component=    0.1009393600E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1741.396774       0.8564539750E-05   0.7322349453E-10 after     48 steps, step: 0.0000000037
xmylbfgs> Smallest eigenvalue converged in   48 steps. Eigenvalue=  -1741.3967744 RMS force=      0.0000086 % change=    0.73223E-10
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000111765
beig> Overlap with previous vector=      0.9999994
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.349178E-04   -0.174140E+04  0.200516E-07 0.121000E+00    0.611559E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964504        0.8183536195E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964504        0.2160516598E-01 after      1 steps, step:  0.92485E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.5796529198E-02 after      2 steps, step:  0.19263E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4757954278E-02 after      3 steps, step:  0.12486E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.7732473975E-02 after      4 steps, step:  0.38803E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.1207218368E-01 after      5 steps, step:  0.47385E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4359209877E-02 after      6 steps, step:  0.10566E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.3359998212E-02 after      7 steps, step:  0.11746E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4122977337E-02 after      8 steps, step:  0.22861E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.6746533408E-02 after      9 steps, step:  0.34638E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4836464967E-02 after     10 steps, step:  0.48947E-05
 bfgsts> RMS grad=      0.0048365 subspace grad=      0.0048365 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.526    
predicted gradient component=    0.9803761714E-03
xmylbfgs> Eigenvalue and RMS=    -1744.051269        0.5260446406     after      0 steps
D,D2,D3,E+,E-,E,RMS=    -835.75        -835.68        -835.81      -4120.96450884      -4120.96450911      -4120.96450480     0.288E+04
predicted gradient component=    0.1394846549E-02
xmylbfgs> Eigenvalue, RMS, % change=   -835.6805189        2877.502943        108.6983279     after      1 steps, step: 0.1000000000
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.0        -1744.1      -4120.96451342      -4120.96451361      -4120.96450480      14.2    
predicted gradient component=    0.9784844224E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.028655        14.17453640        52.08332636     after      2 steps, step: 0.0999641783
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.543    
predicted gradient component=    0.9805262380E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051398       0.5432130182       0.1304030098E-02 after      3 steps, step: 0.0005182181
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.352    
predicted gradient component=    0.9804898582E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051431       0.3522717139       0.1905254159E-05 after      4 steps, step: 0.0000094382
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.336    
predicted gradient component=    0.9804261936E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051521       0.3360528697       0.5154994695E-05 after      5 steps, step: 0.0000529843
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.458    
predicted gradient component=    0.9803125067E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051593       0.4584416179       0.4095283415E-05 after      6 steps, step: 0.0000734149
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.365    
predicted gradient component=    0.9799305190E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051685       0.3649969699       0.5321523933E-05 after      7 steps, step: 0.0001089614
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.616    
predicted gradient component=    0.9796303857E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051638       0.6161580886       0.2730177356E-05 after      8 steps, step: 0.0001263672
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.145    
predicted gradient component=    0.9796303857E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051727       0.1454419052       0.5117897072E-05 after      9 steps, step: 0.0000438485
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.898E-01
predicted gradient component=    0.9796303857E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051733       0.8975397555E-01   0.3516302073E-06 after     10 steps, step: 0.0000148090
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.664E-01
predicted gradient component=    0.9796212908E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051736       0.6644235263E-01   0.1442162236E-06 after     11 steps, step: 0.0000051573
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.691E-01
predicted gradient component=    0.9795121514E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051742       0.6912756375E-01   0.3307637100E-06 after     12 steps, step: 0.0000228768
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.150    
predicted gradient component=    0.9795348888E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051742       0.1495012362       0.2775766922E-07 after     13 steps, step: 0.0000202303
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.501E-01
predicted gradient component=    0.9794257494E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051745       0.5014923636E-01   0.1464780024E-06 after     14 steps, step: 0.0000062375
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.299E-01
predicted gradient component=    0.9794121070E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051745       0.2987190620E-01   0.3142291794E-07 after     15 steps, step: 0.0000047716
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.316E-01
predicted gradient component=    0.9793620848E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051745       0.3155047715E-01   0.1977151007E-07 after     16 steps, step: 0.0000048011
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.265E-01
predicted gradient component=    0.9792802302E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051746       0.2653603140E-01   0.4820847703E-07 after     17 steps, step: 0.0000078596
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.129    
predicted gradient component=    0.9792347555E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051745       0.1290997566       0.8254916196E-07 after     18 steps, step: 0.0000115627
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.134E-01
predicted gradient component=    0.9792665878E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1340607715E-01   0.1123881641E-06 after     19 steps, step: 0.0000056983
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.109E-01
predicted gradient component=    0.9792574929E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1088063011E-01   0.5005044899E-08 after     20 steps, step: 0.0000007157
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.982E-02
predicted gradient component=    0.9792938727E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.9815009106E-02   0.1167310158E-07 after     21 steps, step: 0.0000031210
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.104E-01
predicted gradient component=    0.9793347999E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1039228184E-01   0.3072843188E-10 after     22 steps, step: 0.0000026855
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.203E-01
predicted gradient component=    0.9793302524E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.2030131085E-01   0.1387472789E-08 after     23 steps, step: 0.0000036228
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.417E-02
predicted gradient component=    0.9793257050E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.4170890364E-02   0.1194197862E-08 after     24 steps, step: 0.0000014150
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.365E-02
predicted gradient component=    0.9793166100E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.3652787373E-02   0.2144732426E-09 after     25 steps, step: 0.0000002649
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.386E-02
predicted gradient component=    0.9793257050E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.3858201557E-02   0.1195592831E-08 after     26 steps, step: 0.0000013172
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.129E-01
predicted gradient component=    0.9793120626E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1287600399E-01   0.2782115979E-10 after     27 steps, step: 0.0000013409
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.244E-02
predicted gradient component=    0.9793029676E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.2438899616E-02   0.6510855394E-09 after     28 steps, step: 0.0000004236
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.167E-02
predicted gradient component=    0.9793120626E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1665621303E-02   0.1023255478E-08 after     29 steps, step: 0.0000001713
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.184E-02
predicted gradient component=    0.9792938727E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1835280849E-02   0.1722460933E-09 after     30 steps, step: 0.0000005189
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.187E-02
predicted gradient component=    0.9793166100E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1868886632E-02   0.3049897901E-09 after     31 steps, step: 0.0000004674
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.135E-02
predicted gradient component=    0.9792893252E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1348857779E-02   0.7085660893E-10 after     32 steps, step: 0.0000008970
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.149E-02
predicted gradient component=    0.9792938727E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1492072958E-02   0.8031632474E-09 after     33 steps, step: 0.0000004531
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.314E-03
predicted gradient component=    0.9792529454E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.3144375348E-03   0.6331986457E-09 after     34 steps, step: 0.0000002355
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.228E-03
predicted gradient component=    0.9792847777E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.2275521449E-03   0.1278938976E-10 after     35 steps, step: 0.0000000430
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.302E-03
predicted gradient component=    0.9792938727E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.3023733103E-03   0.3891572726E-09 after     36 steps, step: 0.0000001242
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.511E-03
predicted gradient component=    0.9792756828E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.5107886876E-03   0.1439295239E-10 after     37 steps, step: 0.0000000962
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.117E-03
predicted gradient component=    0.9792847777E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1168576540E-03   0.5207015567E-09 after     38 steps, step: 0.0000000390
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.842E-04
predicted gradient component=    0.9792756828E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.8423028039E-04   0.1614383419E-09 after     39 steps, step: 0.0000000120
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.870E-04
predicted gradient component=    0.9792665878E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.8704487705E-04   0.5084988362E-09 after     40 steps, step: 0.0000000308
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.984E-04
predicted gradient component=    0.9792711353E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.9835449958E-04   0.1180508912E-09 after     41 steps, step: 0.0000000236
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.446E-04
predicted gradient component=    0.9792711353E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.4459988354E-04   0.6428852069E-09 after     42 steps, step: 0.0000000192
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.286E-04
predicted gradient component=    0.9792711353E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.2858426427E-04   0.7269744668E-09 after     43 steps, step: 0.0000000056
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.273E-04
predicted gradient component=    0.9792938727E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.2726334811E-04   0.5785210711E-09 after     44 steps, step: 0.0000000069
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.193E-04
predicted gradient component=    0.9792847777E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1927740567E-04   0.3214686776E-09 after     45 steps, step: 0.0000000097
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.101E-04
predicted gradient component=    0.9792938727E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.1010401523E-04   0.8226406667E-09 after     46 steps, step: 0.0000000098
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.274E-04
predicted gradient component=    0.9792847777E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.2738620561E-04   0.6226516362E-10 after     47 steps, step: 0.0000000069
D,D2,D3,E+,E-,E,RMS=    -1744.1        -1744.1        -1744.2      -4120.96451342      -4120.96451362      -4120.96450480     0.472E-05
predicted gradient component=    0.9792756828E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1744.051747       0.4716648167E-05   0.1088727767E-09 after     48 steps, step: 0.0000000021
xmylbfgs> Smallest eigenvalue converged in   48 steps. Eigenvalue=  -1744.0517472 RMS force=      0.0000047 % change=    0.10887E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000105878
beig> Overlap with previous vector=      0.9999999
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.468015E-05   -0.174405E+04  0.268349E-08 0.133100E+00    0.643410E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.4836464988E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.3347587079E-02 after      1 steps, step:  0.14533E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.3891545070E-02 after      2 steps, step:  0.31480E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.6542817600E-02 after      3 steps, step:  0.34534E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.3912890813E-02 after      4 steps, step:  0.37836E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.3346119663E-02 after      5 steps, step:  0.36412E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4269661220E-02 after      6 steps, step:  0.51262E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4299719796E-02 after      7 steps, step:  0.64721E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.8354187027E-02 after      8 steps, step:  0.82681E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.2464716474E-02 after      9 steps, step:  0.21509E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.2166180069E-02 after     10 steps, step:  0.89040E-06
 bfgsts> RMS grad=      0.0021662 subspace grad=      0.0021662 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.244    
predicted gradient component=    0.9749555829E-03
xmylbfgs> Eigenvalue and RMS=    -1743.441060        0.2438437255     after      0 steps
D,D2,D3,E+,E-,E,RMS=    -375.81        -375.75        -375.87      -4120.96450686      -4120.96450698      -4120.96450504     0.342E+04
predicted gradient component=    0.6158188626E-03
 eigenvalue increased from    -1743.4410604113 to -375.7531908     decreasing step to      0.01000000
D,D2,D3,E+,E-,E,RMS=    -1729.7        -1729.6        -1729.8      -4120.96451359      -4120.96451378      -4120.96450504      345.    
predicted gradient component=    0.9399855116E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1729.646994        345.1438679       0.7975076379     after      1 steps, step: 0.0100000000
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.667E-01
predicted gradient component=    0.9749282981E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441070       0.6667561527E-01   0.7911982948     after      2 steps, step: 0.0099916776
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.646E-01
predicted gradient component=    0.9749464880E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441071       0.6463715088E-01   0.7645448182E-07 after      3 steps, step: 0.0000022097
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.957E-01
predicted gradient component=    0.9749055607E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441081       0.9572277987E-01   0.6050895892E-06 after      4 steps, step: 0.0000235194
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.117    
predicted gradient component=    0.9749601304E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441089       0.1169284409       0.4531630918E-06 after      5 steps, step: 0.0000240777
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.206    
predicted gradient component=    0.9750328900E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441091       0.2063610195       0.7696847890E-07 after      6 steps, step: 0.0000346069
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.309E-01
predicted gradient component=    0.9750147001E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441095       0.3093146272E-01   0.2569598445E-06 after      7 steps, step: 0.0000142801
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.253E-01
predicted gradient component=    0.9750237950E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441095       0.2525618696E-01   0.9959277379E-08 after      8 steps, step: 0.0000017065
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.282E-01
predicted gradient component=    0.9750328900E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441096       0.2823209810E-01   0.3381553992E-07 after      9 steps, step: 0.0000051524
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.484E-01
predicted gradient component=    0.9750692698E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441096       0.4842125510E-01   0.1637293145E-07 after     10 steps, step: 0.0000063481
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.175E-01
predicted gradient component=    0.9750829122E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1745507248E-01   0.2799419895E-07 after     11 steps, step: 0.0000031805
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.123E-01
predicted gradient component=    0.9750829122E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1228634995E-01   0.1388240459E-07 after     12 steps, step: 0.0000017569
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.144E-01
predicted gradient component=    0.9750965546E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1438071245E-01   0.1261081657E-07 after     13 steps, step: 0.0000022741
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.167E-01
predicted gradient component=    0.9751192920E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1672489978E-01   0.1205562002E-07 after     14 steps, step: 0.0000031658
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.147E-01
predicted gradient component=    0.9751329344E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1473855079E-01   0.3961182782E-08 after     15 steps, step: 0.0000033302
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.525E-02
predicted gradient component=    0.9751420293E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.5247850827E-02   0.3377398916E-09 after     16 steps, step: 0.0000008907
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.483E-02
predicted gradient component=    0.9751374819E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.4834137421E-02   0.6783880736E-09 after     17 steps, step: 0.0000005281
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.502E-02
predicted gradient component=    0.9751556718E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.5022665370E-02   0.5779151183E-09 after     18 steps, step: 0.0000008892
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.129E-01
predicted gradient component=    0.9751374819E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1289743526E-01   0.3505598443E-10 after     19 steps, step: 0.0000015533
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.268E-02
predicted gradient component=    0.9751420293E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.2675876270E-02   0.1899700489E-08 after     20 steps, step: 0.0000003529
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.183E-02
predicted gradient component=    0.9751420293E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1833616025E-02   0.2680061309E-10 after     21 steps, step: 0.0000001792
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.208E-02
predicted gradient component=    0.9751329344E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.2081699570E-02   0.1172914812E-08 after     22 steps, step: 0.0000004320
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.171E-02
predicted gradient component=    0.9751511243E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1710099842E-02   0.4191720221E-09 after     23 steps, step: 0.0000004179
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.607E-02
predicted gradient component=    0.9751511243E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.6070483911E-02   0.5064207333E-09 after     24 steps, step: 0.0000006890
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.104E-02
predicted gradient component=    0.9751738617E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1038902366E-02   0.2627112166E-09 after     25 steps, step: 0.0000002071
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.817E-03
predicted gradient component=    0.9751511243E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.8172778008E-03   0.5292958065E-09 after     26 steps, step: 0.0000000600
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.736E-03
predicted gradient component=    0.9751647667E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.7360585520E-03   0.1324211120E-08 after     27 steps, step: 0.0000002608
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.425E-03
predicted gradient component=    0.9751647667E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.4245071512E-03   0.7565467472E-09 after     28 steps, step: 0.0000001877
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.295E-03
predicted gradient component=    0.9751602192E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.2950460384E-03   0.4449684273E-09 after     29 steps, step: 0.0000001966
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.486E-03
predicted gradient component=    0.9751829566E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.4861861459E-03   0.7342063821E-09 after     30 steps, step: 0.0000001410
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.230E-03
predicted gradient component=    0.9751329344E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.2302229578E-03   0.1477620177E-09 after     31 steps, step: 0.0000000795
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.121E-03
predicted gradient component=    0.9751511243E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1207496716E-03   0.1488836005E-09 after     32 steps, step: 0.0000000308
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.110E-03
predicted gradient component=    0.9751602192E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1097820814E-03   0.7790827372E-09 after     33 steps, step: 0.0000000282
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.113E-03
predicted gradient component=    0.9751647667E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1131498482E-03   0.4303617671E-09 after     34 steps, step: 0.0000000261
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.172E-03
predicted gradient component=    0.9751602192E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1717665750E-03   0.5332083048E-09 after     35 steps, step: 0.0000000429
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.381E-04
predicted gradient component=    0.9751602192E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.3805319716E-04   0.3272804796E-09 after     36 steps, step: 0.0000000101
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.338E-04
predicted gradient component=    0.9751465768E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.3381825585E-04   0.1702458410E-09 after     37 steps, step: 0.0000000036
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.296E-04
predicted gradient component=    0.9751465768E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.2960039048E-04   0.2501651389E-09 after     38 steps, step: 0.0000000115
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.209E-04
predicted gradient component=    0.9751602192E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.2086767657E-04   0.4078909855E-09 after     39 steps, step: 0.0000000120
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.131E-04
predicted gradient component=    0.9751693142E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.1311056040E-04   0.4668914592E-10 after     40 steps, step: 0.0000000058
D,D2,D3,E+,E-,E,RMS=    -1743.5        -1743.4        -1743.6      -4120.96451366      -4120.96451385      -4120.96450504     0.647E-05
predicted gradient component=    0.9751511243E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1743.441097       0.6470308293E-05   0.5801061173E-09 after     41 steps, step: 0.0000000012
xmylbfgs> Smallest eigenvalue converged in   41 steps. Eigenvalue=  -1743.4410975 RMS force=      0.0000065 % change=    0.58011E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000098004
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.578210E-06   -0.174344E+04  0.331649E-09 0.146410E+00    0.596964E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.2166180069E-02 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.3207618060E-02 after      1 steps, step:  0.21282E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.3733912854E-02 after      2 steps, step:  0.42553E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.2968830148E-02 after      3 steps, step:  0.62473E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.1949320096E-02 after      4 steps, step:  0.22665E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.1824804861E-02 after      5 steps, step:  0.97658E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1957924908E-02 after      6 steps, step:  0.13757E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.1643774938E-02 after      7 steps, step:  0.27793E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4539597681E-02 after      8 steps, step:  0.36227E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.9483657214E-03 after      9 steps, step:  0.75320E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.7494255790E-03 after     10 steps, step:  0.28136E-06
 bfgsts> RMS grad=      0.0007494 subspace grad=      0.0007494 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    7.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.381    
predicted gradient component=    0.9767063602E-03
xmylbfgs> Eigenvalue and RMS=    -1741.872763        0.3814909301     after      0 steps
D,D2,D3,E+,E-,E,RMS=    -585.37        -585.33        -585.42      -4120.96450799      -4120.96450812      -4120.96450513     0.326E+04
predicted gradient component=    0.6511436368E-03
xmylbfgs> Eigenvalue, RMS, % change=   -585.3260461        3257.924582        197.5901679     after      1 steps, step: 0.1000000000
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.8        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513      16.3    
predicted gradient component=    0.9783025234E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.843752        16.25747648        66.39617959     after      2 steps, step: 0.0999816298
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.418    
predicted gradient component=    0.9766290532E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872807       0.4177386412       0.1668079316E-02 after      3 steps, step: 0.0005131032
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.192    
predicted gradient component=    0.9766426956E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872824       0.1920661557       0.9746337142E-06 after      4 steps, step: 0.0000073301
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.155    
predicted gradient component=    0.9766381481E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872839       0.1548567391       0.8141236761E-06 after      5 steps, step: 0.0000096465
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.285    
predicted gradient component=    0.9765653886E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872879       0.2852840358       0.2328554218E-05 after      6 steps, step: 0.0000404444
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.299    
predicted gradient component=    0.9765017239E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872917       0.2994260639       0.2196056471E-05 after      7 steps, step: 0.0000513234
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.282    
predicted gradient component=    0.9763925846E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872955       0.2816889104       0.2137239493E-05 after      8 steps, step: 0.0000985267
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.513    
predicted gradient component=    0.9763698472E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872937       0.5130856028       0.1018130641E-05 after      9 steps, step: 0.0000326020
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.680E-01
predicted gradient component=    0.9764016795E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872968       0.6801432396E-01   0.1795179458E-05 after     10 steps, step: 0.0000276874
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.376E-01
predicted gradient component=    0.9764198694E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872969       0.3764194865E-01   0.6427919223E-07 after     11 steps, step: 0.0000028808
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.549E-01
predicted gradient component=    0.9763834896E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872971       0.5486660249E-01   0.7591683496E-07 after     12 steps, step: 0.0000063890
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.644E-01
predicted gradient component=    0.9764062270E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872972       0.6437637555E-01   0.6585236200E-07 after     13 steps, step: 0.0000071266
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.484E-01
predicted gradient component=    0.9764062270E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872974       0.4839125403E-01   0.1046324518E-06 after     14 steps, step: 0.0000137260
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.106    
predicted gradient component=    0.9764471542E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872973       0.1056973566       0.3449619844E-07 after     15 steps, step: 0.0000126453
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.144E-01
predicted gradient component=    0.9764380593E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872974       0.1435355045E-01   0.8357219798E-07 after     16 steps, step: 0.0000048169
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.115E-01
predicted gradient component=    0.9764380593E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1146746304E-01   0.2113789541E-08 after     17 steps, step: 0.0000010541
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.177E-01
predicted gradient component=    0.9764198694E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1770268961E-01   0.6061960562E-08 after     18 steps, step: 0.0000031604
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.240E-01
predicted gradient component=    0.9764517017E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.2395735767E-01   0.9184373394E-10 after     19 steps, step: 0.0000028512
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.826E-02
predicted gradient component=    0.9764335118E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.8260464959E-02   0.6671737165E-08 after     20 steps, step: 0.0000006081
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.531E-02
predicted gradient component=    0.9764198694E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.5310306713E-02   0.2398366750E-08 after     21 steps, step: 0.0000009349
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.632E-02
predicted gradient component=    0.9764517017E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.6324949583E-02   0.2548285068E-08 after     22 steps, step: 0.0000009918
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.545E-02
predicted gradient component=    0.9764244169E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.5450011146E-02   0.1771007214E-08 after     23 steps, step: 0.0000012447
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.148E-01
predicted gradient component=    0.9764289643E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1483644216E-01   0.2065570275E-09 after     24 steps, step: 0.0000017799
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.296E-02
predicted gradient component=    0.9764153219E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.2955871841E-02   0.1580558084E-08 after     25 steps, step: 0.0000004621
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.197E-02
predicted gradient component=    0.9764244169E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1968000390E-02   0.6326461638E-09 after     26 steps, step: 0.0000002004
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.226E-02
predicted gradient component=    0.9764062270E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.2258850541E-02   0.1300379871E-09 after     27 steps, step: 0.0000005855
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.360E-02
predicted gradient component=    0.9764289643E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.3604062230E-02   0.1581158540E-09 after     28 steps, step: 0.0000005204
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.142E-02
predicted gradient component=    0.9764380593E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1422586161E-02   0.6830453475E-09 after     29 steps, step: 0.0000001267
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.900E-03
predicted gradient component=    0.9764335118E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.8998353772E-03   0.5644421402E-09 after     30 steps, step: 0.0000001771
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.109E-02
predicted gradient component=    0.9764335118E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1090747276E-02   0.5892044432E-09 after     31 steps, step: 0.0000001922
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.104E-02
predicted gradient component=    0.9764198694E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1035089270E-02   0.1004015440E-08 after     32 steps, step: 0.0000003523
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.420E-02
predicted gradient component=    0.9764380593E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.4197891962E-02   0.3624799101E-09 after     33 steps, step: 0.0000004569
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.457E-03
predicted gradient component=    0.9764244169E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.4573212360E-03   0.1479603076E-09 after     34 steps, step: 0.0000001524
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.276E-03
predicted gradient component=    0.9764471542E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.2757409678E-03   0.7117106175E-09 after     35 steps, step: 0.0000000338
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.271E-03
predicted gradient component=    0.9764380593E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.2706383402E-03   0.5270180377E-09 after     36 steps, step: 0.0000000573
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.267E-03
predicted gradient component=    0.9764426068E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.2668853384E-03   0.7405716886E-09 after     37 steps, step: 0.0000000620
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.135E-03
predicted gradient component=    0.9764153219E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1350881793E-03   0.6875096109E-09 after     38 steps, step: 0.0000001161
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.279E-03
predicted gradient component=    0.9764244169E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.2793000419E-03   0.3225887147E-09 after     39 steps, step: 0.0000000524
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.670E-04
predicted gradient component=    0.9764335118E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.6701088291E-04   0.7332356768E-09 after     40 steps, step: 0.0000000232
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.367E-04
predicted gradient component=    0.9764244169E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.3665657925E-04   0.1046713117E-08 after     41 steps, step: 0.0000000060
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.346E-04
predicted gradient component=    0.9764289643E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.3461198649E-04   0.2943411535E-09 after     42 steps, step: 0.0000000071
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.490E-04
predicted gradient component=    0.9764153219E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.4902655212E-04   0.1360817121E-09 after     43 steps, step: 0.0000000201
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.884E-04
predicted gradient component=    0.9764517017E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.8837686858E-04   0.5607349742E-09 after     44 steps, step: 0.0000000151
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.124E-04
predicted gradient component=    0.9764426068E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1237694727E-04   0.6421490402E-09 after     45 steps, step: 0.0000000093
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.103E-04
predicted gradient component=    0.9764244169E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.1030596001E-04   0.2186183706E-09 after     46 steps, step: 0.0000000012
D,D2,D3,E+,E-,E,RMS=    -1741.9        -1741.9        -1742.0      -4120.96451374      -4120.96451394      -4120.96450513     0.865E-05
predicted gradient component=    0.9764335118E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.872975       0.8652953900E-05   0.4823884576E-09 after     47 steps, step: 0.0000000061
xmylbfgs> Smallest eigenvalue converged in   47 steps. Eigenvalue=  -1741.8729749 RMS force=      0.0000087 % change=    0.48239E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000165464
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.190293E-05   -0.174187E+04  0.109246E-08 0.161051E+00    0.643811E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.7494255783E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.8147157129E-03 after      1 steps, step:  0.12184E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.7496800719E-03 after      2 steps, step:  0.12185E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.1691099193E-02 after      3 steps, step:  0.21005E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4006809793E-03 after      4 steps, step:  0.60798E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.3640085274E-03 after      5 steps, step:  0.14422E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.4287979268E-03 after      6 steps, step:  0.60404E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1134731284E-02 after      7 steps, step:  0.10574E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4511625485E-03 after      8 steps, step:  0.44538E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.3225854819E-03 after      9 steps, step:  0.51098E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.3293743556E-03 after     10 steps, step:  0.61868E-06
 bfgsts> RMS grad=      0.0003294 subspace grad=      0.0003294 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    8.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.663E-01
predicted gradient component=    0.9745963325E-03
xmylbfgs> Eigenvalue and RMS=    -1741.578883        0.6631568909E-01 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -1640.3        -1640.3        -1640.4      -4120.96451326      -4120.96451343      -4120.96450514      948.    
predicted gradient component=    0.8701545084E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1640.265732        948.4800194        6.176630347     after      1 steps, step: 0.0316639485
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.450    
predicted gradient component=    0.9746463547E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578858       0.4504235884        5.817314900     after      2 steps, step: 0.0316601377
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.417E-01
predicted gradient component=    0.9745599527E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578885       0.4171645791E-01   0.1544287956E-05 after      3 steps, step: 0.0000168232
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.407E-01
predicted gradient component=    0.9745781426E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578886       0.4069053951E-01   0.3376735850E-07 after      4 steps, step: 0.0000014474
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.829E-01
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578892       0.8288985278E-01   0.3608540209E-06 after      5 steps, step: 0.0000322915
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.836E-01
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578893       0.8356781778E-01   0.7780272875E-07 after      6 steps, step: 0.0000137723
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.127E-01
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1272975600E-01   0.2342823243E-07 after      7 steps, step: 0.0000109271
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.115E-01
predicted gradient component=    0.9745645002E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1152716395E-01   0.5060992541E-08 after      8 steps, step: 0.0000009599
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.115E-01
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1151685177E-01   0.1040839896E-07 after      9 steps, step: 0.0000026402
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.180E-01
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1799710841E-01   0.1309589542E-07 after     10 steps, step: 0.0000040633
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.124E-01
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1236558770E-01   0.4774526437E-08 after     11 steps, step: 0.0000024409
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.526E-02
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.5256685884E-02   0.3273079545E-08 after     12 steps, step: 0.0000008702
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.381E-02
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.3811663114E-02   0.1679956190E-08 after     13 steps, step: 0.0000005704
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.434E-02
predicted gradient component=    0.9745417628E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.4342195335E-02   0.1814885876E-08 after     14 steps, step: 0.0000010693
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.136E-01
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1359526894E-01   0.1158645849E-08 after     15 steps, step: 0.0000015392
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.265E-02
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.2654458512E-02   0.4984630301E-10 after     16 steps, step: 0.0000004480
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.183E-02
predicted gradient component=    0.9745053831E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1832473309E-02   0.1242110337E-09 after     17 steps, step: 0.0000001718
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.168E-02
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1679812733E-02   0.5129155858E-09 after     18 steps, step: 0.0000004729
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.219E-02
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.2188776810E-02   0.5811050149E-10 after     19 steps, step: 0.0000004300
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.221E-02
predicted gradient component=    0.9744826457E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.2210618469E-02   0.4847546440E-10 after     20 steps, step: 0.0000005881
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.679E-03
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.6790733854E-03   0.3461171658E-09 after     21 steps, step: 0.0000001677
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.615E-03
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.6147062971E-03   0.1227749171E-09 after     22 steps, step: 0.0000000604
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.603E-03
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.6031969656E-03   0.3876470479E-09 after     23 steps, step: 0.0000001524
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.140E-02
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1403786516E-02   0.9893929757E-09 after     24 steps, step: 0.0000002465
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.340E-03
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.3399358548E-03   0.6231962881E-09 after     25 steps, step: 0.0000001246
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.222E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.2219691262E-03   0.1742792821E-09 after     26 steps, step: 0.0000000335
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.184E-03
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1843148411E-03   0.7857516361E-09 after     27 steps, step: 0.0000000502
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.176E-03
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1755300854E-03   0.2319589486E-09 after     28 steps, step: 0.0000000830
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.411E-03
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.4109415615E-03   0.2837244256E-09 after     29 steps, step: 0.0000001189
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.103E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1032298219E-03   0.3741083847E-09 after     30 steps, step: 0.0000000341
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.540E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.5398444946E-04   0.6191882171E-09 after     31 steps, step: 0.0000000123
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.447E-04
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.4466682331E-04   0.4432117063E-09 after     32 steps, step: 0.0000000082
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.440E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.4396685108E-04   0.6927043335E-09 after     33 steps, step: 0.0000000198
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.174E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1741808511E-03   0.2456020566E-09 after     34 steps, step: 0.0000000271
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.228E-04
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.2284365030E-04   0.3378007449E-09 after     35 steps, step: 0.0000000105
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.141E-04
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1405219926E-04   0.4621684459E-10 after     36 steps, step: 0.0000000017
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.123E-04
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1229591161E-04   0.4976666382E-09 after     37 steps, step: 0.0000000040
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.121E-04
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1210255462E-04   0.5105264099E-09 after     38 steps, step: 0.0000000040
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.165E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.1650213706E-04   0.3213898484E-09 after     39 steps, step: 0.0000000056
D,D2,D3,E+,E-,E,RMS=    -1741.6        -1741.6        -1741.7      -4120.96451375      -4120.96451395      -4120.96450514     0.371E-05
predicted gradient component=    0.9745372154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.578894       0.3705928326E-05   0.5094689058E-09 after     40 steps, step: 0.0000000017
xmylbfgs> Smallest eigenvalue converged in   40 steps. Eigenvalue=  -1741.5788943 RMS force=      0.0000037 % change=    0.50947E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000118400
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.142929E-08   -0.174158E+04 -0.820688E-12 0.177156E+00    0.121146E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.3293743550E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.3073607638E-03 after      1 steps, step:  0.75294E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.3380361401E-03 after      2 steps, step:  0.16502E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4190503903E-03 after      3 steps, step:  0.22182E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.4008493107E-03 after      4 steps, step:  0.10741E-05
 mylbfgs> Energy and RMS force=    -4120.964505        0.1610920020E-03 after      5 steps, step:  0.30532E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1153323285E-03 after      6 steps, step:  0.20116E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1217740951E-03 after      7 steps, step:  0.13802E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1796292318E-03 after      8 steps, step:  0.52509E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.3180858107E-03 after      9 steps, step:  0.68670E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1236370697E-03 after     10 steps, step:  0.13109E-06
 bfgsts> RMS grad=      0.0001236 subspace grad=      0.0001236 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    9.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.398E-01
predicted gradient component=    0.9745508578E-03
xmylbfgs> Eigenvalue and RMS=    -1741.735016        0.3977386295E-01 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -1726.0        -1725.9        -1726.1      -4120.96451367      -4120.96451388      -4120.96450514      378.    
predicted gradient component=    0.1011007953E-02
xmylbfgs> Eigenvalue, RMS, % change=   -1725.948289        377.7689374       0.9146697266     after      1 steps, step: 0.0113901133
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.231E-01
predicted gradient component=    0.9745508578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735016       0.2313327219E-01   0.9063793589     after      2 steps, step: 0.0113883773
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.197E-01
predicted gradient component=    0.9745508578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735016       0.1973128880E-01   0.2884312267E-08 after      3 steps, step: 0.0000011823
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.274E-01
predicted gradient component=    0.9745781426E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735016       0.2742798752E-01   0.1397868961E-08 after      4 steps, step: 0.0000016662
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.367E-01
predicted gradient component=    0.9745690477E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735016       0.3666207027E-01   0.1512296310E-07 after      5 steps, step: 0.0000050075
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.294E-01
predicted gradient component=    0.9745599527E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735016       0.2937771135E-01   0.1688245299E-07 after      6 steps, step: 0.0000066640
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.408E-01
predicted gradient component=    0.9745963325E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.4078984186E-01   0.5158766998E-07 after      7 steps, step: 0.0000081883
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.679E-02
predicted gradient component=    0.9745781426E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.6791988232E-02   0.3462467111E-07 after      8 steps, step: 0.0000024166
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.487E-02
predicted gradient component=    0.9745872376E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.4867520694E-02   0.4430544889E-08 after      9 steps, step: 0.0000006280
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.531E-02
predicted gradient component=    0.9745872376E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.5310350722E-02   0.5154321961E-08 after     10 steps, step: 0.0000008609
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.521E-02
predicted gradient component=    0.9745872376E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.5205855538E-02   0.6276572623E-09 after     11 steps, step: 0.0000011342
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.118E-01
predicted gradient component=    0.9745645002E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.1179985972E-01   0.4116872911E-08 after     12 steps, step: 0.0000022329
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.248E-02
predicted gradient component=    0.9745645002E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.2484337137E-02   0.4647379064E-09 after     13 steps, step: 0.0000004505
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.219E-02
predicted gradient component=    0.9745872376E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.2189326651E-02   0.5827369496E-09 after     14 steps, step: 0.0000001868
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.226E-02
predicted gradient component=    0.9745599527E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.2259438314E-02   0.1203005401E-08 after     15 steps, step: 0.0000005536
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.765E-02
predicted gradient component=    0.9745735952E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.7653314375E-02   0.1270744868E-08 after     16 steps, step: 0.0000007978
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.106E-02
predicted gradient component=    0.9745872376E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.1059157808E-02   0.1610982622E-08 after     17 steps, step: 0.0000003413
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.877E-03
predicted gradient component=    0.9745735952E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.8772852265E-03   0.1067043455E-08 after     18 steps, step: 0.0000000671
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.770E-03
predicted gradient component=    0.9745872376E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.7698425349E-03   0.3234105869E-09 after     19 steps, step: 0.0000002411
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.192E-02
predicted gradient component=    0.9745735952E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.1915407084E-02   0.9868631116E-09 after     20 steps, step: 0.0000002490
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.517E-03
predicted gradient component=    0.9745872376E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.5166597877E-03   0.3811764643E-09 after     21 steps, step: 0.0000000886
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.336E-03
predicted gradient component=    0.9745735952E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.3358885777E-03   0.7564523238E-09 after     22 steps, step: 0.0000000500
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.319E-03
predicted gradient component=    0.9745917851E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.3194057455E-03   0.8388258122E-09 after     23 steps, step: 0.0000000647
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.492E-03
predicted gradient component=    0.9745735952E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.4920055006E-03   0.2686733385E-09 after     24 steps, step: 0.0000001053
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.605E-03
predicted gradient component=    0.9745735952E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.6052586813E-03   0.1297480352E-09 after     25 steps, step: 0.0000001317
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.142E-03
predicted gradient component=    0.9745645002E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.1421334561E-03   0.1085737407E-09 after     26 steps, step: 0.0000000456
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.122E-03
predicted gradient component=    0.9745826901E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.1224945477E-03   0.6444974843E-09 after     27 steps, step: 0.0000000107
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.119E-03
predicted gradient component=    0.9745781426E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.1186768397E-03   0.1036913818E-09 after     28 steps, step: 0.0000000315
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.993E-04
predicted gradient component=    0.9745826901E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.9925327052E-04   0.3993482386E-09 after     29 steps, step: 0.0000000440
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.120E-03
predicted gradient component=    0.9745872376E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.1202403989E-03   0.2160509087E-09 after     30 steps, step: 0.0000000634
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.241E-03
predicted gradient component=    0.9745508578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.2413555201E-03   0.2547703647E-09 after     31 steps, step: 0.0000000335
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.292E-04
predicted gradient component=    0.9745690477E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.2915861150E-04   0.9516683533E-11 after     32 steps, step: 0.0000000271
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.204E-04
predicted gradient component=    0.9745781426E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.2043770357E-04   0.5692778265E-09 after     33 steps, step: 0.0000000020
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.192E-04
predicted gradient component=    0.9745872376E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.1917416411E-04   0.9477520226E-09 after     34 steps, step: 0.0000000063
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.318E-04
predicted gradient component=    0.9745826901E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.3178723563E-04   0.6112086736E-10 after     35 steps, step: 0.0000000062
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.129E-04
predicted gradient component=    0.9745781426E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.1294081482E-04   0.7195082711E-09 after     36 steps, step: 0.0000000039
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450514     0.617E-05
predicted gradient component=    0.9745690477E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.735015       0.6165830962E-05   0.1229440633E-08 after     37 steps, step: 0.0000000018
xmylbfgs> Smallest eigenvalue converged in   37 steps. Eigenvalue=  -1741.7350153 RMS force=      0.0000062 % change=    0.12294E-08
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000074502
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.503682E-07   -0.174174E+04  0.289184E-10 0.194872E+00    0.543692E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.1236370697E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.1074272750E-03 after      1 steps, step:  0.17525E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1536044415E-03 after      2 steps, step:  0.28751E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1958088933E-03 after      3 steps, step:  0.67396E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1696340478E-03 after      4 steps, step:  0.97497E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.3595349957E-03 after      5 steps, step:  0.83461E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.6527645849E-04 after      6 steps, step:  0.14579E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.5730492249E-04 after      7 steps, step:  0.65760E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.6384393764E-04 after      8 steps, step:  0.10122E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.7662422413E-04 after      9 steps, step:  0.22277E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1019538950E-03 after     10 steps, step:  0.47571E-06
 bfgsts> RMS grad=      0.0001020 subspace grad=      0.0001020 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle   10.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.131E-01
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue and RMS=    -1741.705034        0.1308891654E-01 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -1741.5        -1741.5        -1741.6      -4120.96451376      -4120.96451395      -4120.96450515      44.9    
predicted gradient component=    0.9720451999E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.484820        44.94213955       0.1264519936E-01 after      1 steps, step: 0.0012335021
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.428E-02
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.4278452853E-02   0.1264360590E-01 after      2 steps, step: 0.0012330723
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.398E-02
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.3978261723E-02   0.9047140675E-09 after      3 steps, step: 0.0000001176
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.609E-02
predicted gradient component=    0.9745508578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.6094760810E-02   0.2122191686E-07 after      4 steps, step: 0.0000023924
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.133E-01
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.1329361600E-01   0.8118536577E-08 after      5 steps, step: 0.0000015593
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.267E-02
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.2665625138E-02   0.4380308494E-08 after      6 steps, step: 0.0000008345
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.173E-02
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.1727177546E-02   0.3370191100E-09 after      7 steps, step: 0.0000001832
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.235E-02
predicted gradient component=    0.9744871932E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.2347898004E-02   0.3129189016E-08 after      8 steps, step: 0.0000008162
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.341E-02
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.3407701511E-02   0.1006422926E-08 after      9 steps, step: 0.0000003114
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.114E-02
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.1142761729E-02   0.5843527038E-09 after     10 steps, step: 0.0000001189
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.730E-03
predicted gradient component=    0.9745372154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.7303839582E-03   0.1542408113E-09 after     11 steps, step: 0.0000000616
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.896E-03
predicted gradient component=    0.9745372154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.8963034196E-03   0.7489197514E-09 after     12 steps, step: 0.0000002469
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.750E-03
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.7502168591E-03   0.4962729108E-09 after     13 steps, step: 0.0000001896
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.324E-02
predicted gradient component=    0.9745463103E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.3243622575E-02   0.9084085361E-09 after     14 steps, step: 0.0000003821
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.355E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.3549378795E-03   0.5670291696E-09 after     15 steps, step: 0.0000001498
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.299E-03
predicted gradient component=    0.9745053831E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.2988504612E-03   0.4386496403E-09 after     16 steps, step: 0.0000000228
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.227E-03
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.2266190892E-03   0.7036592441E-09 after     17 steps, step: 0.0000000975
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.687E-03
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.6872171263E-03   0.1078993782E-08 after     18 steps, step: 0.0000000790
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.143E-03
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.1428033509E-03   0.6250440799E-09 after     19 steps, step: 0.0000000248
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.944E-04
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.9435093928E-04   0.2418767458E-09 after     20 steps, step: 0.0000000140
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.904E-04
predicted gradient component=    0.9745463103E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.9036528087E-04   0.3108445161E-09 after     21 steps, step: 0.0000000253
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.199E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.1993395410E-03   0.3000091481E-09 after     22 steps, step: 0.0000000308
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.641E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.6405074077E-04   0.1641362438E-09 after     23 steps, step: 0.0000000179
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.461E-04
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.4607772699E-04   0.6723019501E-09 after     24 steps, step: 0.0000000059
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.470E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.4703408364E-04   0.2074124426E-09 after     25 steps, step: 0.0000000119
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.103E-03
predicted gradient component=    0.9745372154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.1033783532E-03   0.9524027413E-09 after     26 steps, step: 0.0000000175
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.289E-04
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.2888933253E-04   0.1409550835E-08 after     27 steps, step: 0.0000000033
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.204E-04
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.2038757349E-04   0.4671349091E-09 after     28 steps, step: 0.0000000026
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.232E-04
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.2315841919E-04   0.1463166325E-09 after     29 steps, step: 0.0000000048
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.218E-04
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.2183566995E-04   0.1243586939E-09 after     30 steps, step: 0.0000000071
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.203E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.2026847180E-04   0.7932011591E-10 after     31 steps, step: 0.0000000098
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.404E-04
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.4041365185E-04   0.3095651594E-09 after     32 steps, step: 0.0000000057
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.529E-05
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.705034       0.5289900389E-05   0.1960679429E-09 after     33 steps, step: 0.0000000042
xmylbfgs> Smallest eigenvalue converged in   33 steps. Eigenvalue=  -1741.7050344 RMS force=      0.0000053 % change=    0.19607E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000064647
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.405307E-08   -0.174171E+04 -0.232707E-11 0.214359E+00    0.397360E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.1019538965E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.8110936575E-04 after      1 steps, step:  0.59678E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.4119769017E-04 after      2 steps, step:  0.13608E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.4444239499E-04 after      3 steps, step:  0.88126E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.4377304555E-04 after      4 steps, step:  0.13871E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.7348156740E-04 after      5 steps, step:  0.30566E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.2439398774E-04 after      6 steps, step:  0.10720E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.2229304522E-04 after      7 steps, step:  0.44132E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.2083045301E-04 after      8 steps, step:  0.63203E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.3084838646E-04 after      9 steps, step:  0.14121E-06
 mylbfgs> Energy and RMS force=    -4120.964505        0.1843400040E-04 after     10 steps, step:  0.11738E-06
 bfgsts> RMS grad=      0.0000184 subspace grad=      0.0000184 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle   11.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.219E-02
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue and RMS=    -1741.718239        0.2190869777E-02 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.411    
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718200       0.4109513559       0.2278289533E-05 after      1 steps, step: 0.0000345594
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.202E-02
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2018868095E-02   0.2274048733E-05 after      2 steps, step: 0.0000340553
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.165E-02
predicted gradient component=    0.9745372154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.1646229335E-02   0.7678562419E-09 after      3 steps, step: 0.0000001155
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.181E-02
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.1806207401E-02   0.9910500767E-09 after      4 steps, step: 0.0000003222
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.259E-02
predicted gradient component=    0.9744962881E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2594412488E-02   0.3933757070E-08 after      5 steps, step: 0.0000006065
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.188E-02
predicted gradient component=    0.9745417628E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.1877172145E-02   0.1682654626E-08 after      6 steps, step: 0.0000003726
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.734E-03
predicted gradient component=    0.9745463103E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.7335180759E-03   0.9758284583E-10 after      7 steps, step: 0.0000001371
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.497E-03
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.4969029808E-03   0.9745230022E-09 after      8 steps, step: 0.0000000576
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.505E-03
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.5052354870E-03   0.5858234390E-09 after      9 steps, step: 0.0000001091
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.132E-02
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.1316891227E-02   0.2447338610E-09 after     10 steps, step: 0.0000001434
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.413E-03
predicted gradient component=    0.9745508578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.4131010959E-03   0.4750163226E-09 after     11 steps, step: 0.0000000357
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.274E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2737939056E-03   0.2421490578E-09 after     12 steps, step: 0.0000000330
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.290E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2901128841E-03   0.3021347671E-09 after     13 steps, step: 0.0000000698
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.211E-03
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2109621017E-03   0.3461939115E-09 after     14 steps, step: 0.0000000689
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.552E-03
predicted gradient component=    0.9745463103E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.5521276906E-03   0.1305077549E-08 after     15 steps, step: 0.0000000863
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.109E-03
predicted gradient component=    0.9745372154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.1094706487E-03   0.9896140750E-09 after     16 steps, step: 0.0000000178
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.810E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.8102496673E-04   0.1938863447E-09 after     17 steps, step: 0.0000000107
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.619E-04
predicted gradient component=    0.9745463103E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.6185625363E-04   0.2519660879E-09 after     18 steps, step: 0.0000000253
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.243E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2427077678E-03   0.1004026311E-09 after     19 steps, step: 0.0000000286
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.448E-04
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.4483976963E-04   0.7593055043E-09 after     20 steps, step: 0.0000000091
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.295E-04
predicted gradient component=    0.9745417628E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2946791986E-04   0.4345602371E-09 after     21 steps, step: 0.0000000033
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.283E-04
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2830676651E-04   0.2060009776E-09 after     22 steps, step: 0.0000000087
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.554E-04
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.5542634469E-04   0.4695595159E-09 after     23 steps, step: 0.0000000078
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.239E-04
predicted gradient component=    0.9745554053E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2390766537E-04   0.3791044606E-10 after     24 steps, step: 0.0000000034
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.148E-04
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.1484339429E-04   0.3556323593E-09 after     25 steps, step: 0.0000000034
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.133E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.1333887247E-04   0.1105851889E-09 after     26 steps, step: 0.0000000029
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.123E-04
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.1232472546E-04   0.1381028987E-08 after     27 steps, step: 0.0000000044
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.230E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.2300777476E-04   0.7005730330E-09 after     28 steps, step: 0.0000000046
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.669E-05
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.718239       0.6687552469E-05   0.1497749820E-09 after     29 steps, step: 0.0000000015
xmylbfgs> Smallest eigenvalue converged in   29 steps. Eigenvalue=  -1741.7182390 RMS force=      0.0000067 % change=    0.14977E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000064224
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.226380E-08   -0.174172E+04  0.129975E-11 0.235795E+00    0.204363E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.1843400030E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.9313793960E-05 after      1 steps, step:  0.24948E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.9484267755E-05 after      2 steps, step:  0.16974E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.1008318528E-04 after      3 steps, step:  0.37282E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.8747811378E-05 after      4 steps, step:  0.86375E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.2529368685E-04 after      5 steps, step:  0.91744E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.4464869954E-05 after      6 steps, step:  0.43845E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.3459911960E-05 after      7 steps, step:  0.73609E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.3972853393E-05 after      8 steps, step:  0.28890E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.5157291590E-05 after      9 steps, step:  0.29114E-07
 mylbfgs> Energy and RMS force=    -4120.964505        0.2242727415E-05 after     10 steps, step:  0.25905E-07
 bfgsts> RMS grad=      0.0000022 subspace grad=      0.0000022 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle   12.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.983E-03
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue and RMS=    -1741.716134        0.9832376743E-03 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.241    
predicted gradient component=    0.9745053831E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716127       0.2411218744       0.3807283745E-06 after      1 steps, step: 0.0000069606
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.285E-03
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.2847034674E-03   0.3808455117E-06 after      2 steps, step: 0.0000069259
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.251E-03
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.2509574791E-03   0.2029203464E-09 after      3 steps, step: 0.0000000081
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.270E-03
predicted gradient component=    0.9745053831E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.2699892631E-03   0.3763112394E-09 after      4 steps, step: 0.0000000900
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.234E-03
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.2339882273E-03   0.5695711987E-09 after      5 steps, step: 0.0000000835
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.838E-03
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.8381783870E-03   0.6414888639E-09 after      6 steps, step: 0.0000000993
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.117E-03
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.1170536166E-03   0.6678721642E-10 after      7 steps, step: 0.0000000511
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.100E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.1000405679E-03   0.8740039365E-10 after      8 steps, step: 0.0000000052
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.148E-03
predicted gradient component=    0.9745372154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.1484931815E-03   0.6577026486E-09 after      9 steps, step: 0.0000000428
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.360E-03
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.3596804629E-03   0.6290478519E-09 after     10 steps, step: 0.0000000340
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.590E-04
predicted gradient component=    0.9745417628E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.5897045804E-04   0.1650620728E-09 after     11 steps, step: 0.0000000170
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.454E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.4540490388E-04   0.3917939678E-09 after     12 steps, step: 0.0000000033
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.450E-04
predicted gradient component=    0.9745326679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.4504865028E-04   0.7182497772E-09 after     13 steps, step: 0.0000000141
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.437E-04
predicted gradient component=    0.9745417628E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.4369868588E-04   0.1908187534E-09 after     14 steps, step: 0.0000000101
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.139E-03
predicted gradient component=    0.9745372154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.1392651625E-03   0.3455154920E-09 after     15 steps, step: 0.0000000201
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.206E-04
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.2060604162E-04   0.3098373328E-09 after     16 steps, step: 0.0000000082
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.176E-04
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.1758330804E-04   0.4691815008E-09 after     17 steps, step: 0.0000000013
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.163E-04
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.1633236102E-04   0.4943115617E-09 after     18 steps, step: 0.0000000055
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.526E-04
predicted gradient component=    0.9745144780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.5262257128E-04   0.1356892743E-09 after     19 steps, step: 0.0000000057
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.108E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.1079543239E-04   0.2316534706E-09 after     20 steps, step: 0.0000000014
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.668E-05
predicted gradient component=    0.9744962881E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.716134       0.6681217423E-05   0.9108047894E-09 after     21 steps, step: 0.0000000009
xmylbfgs> Smallest eigenvalue converged in   21 steps. Eigenvalue=  -1741.7161336 RMS force=      0.0000067 % change=    0.91080E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000032643
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.369795E-09   -0.174172E+04 -0.212317E-12 0.259374E+00    0.294120E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.2242724189E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.1366875889E-05 after      1 steps, step:  0.71601E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.1142352710E-05 after      2 steps, step:  0.41173E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.1346666099E-05 after      3 steps, step:  0.52902E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.9681092018E-06 after      4 steps, step:  0.85163E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.9307551587E-06 after      5 steps, step:  0.63515E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.1141665358E-05 after      6 steps, step:  0.71060E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.5284599234E-06 after      7 steps, step:  0.30184E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.4379809470E-06 after      8 steps, step:  0.12460E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.3972271726E-06 after      9 steps, step:  0.19573E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.5511035223E-06 after     10 steps, step:  0.39374E-08
 bfgsts> RMS grad=      0.0000006 subspace grad=      0.0000006 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle   13.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.632E-04
predicted gradient component=    0.9745281204E-03
xmylbfgs> Eigenvalue and RMS=    -1741.715975        0.6317243152E-04 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.841E-03
predicted gradient component=    0.9745417628E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715975       0.8414149397E-03   0.9366007190E-09 after      1 steps, step: 0.0000000287
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.257E-04
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715975       0.2568975855E-04   0.1853750116E-11 after      2 steps, step: 0.0000000259
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.222E-04
predicted gradient component=    0.9745190255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715975       0.2215211793E-04   0.8463935830E-09 after      3 steps, step: 0.0000000008
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.186E-04
predicted gradient component=    0.9745008356E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715975       0.1861864317E-04   0.8109504030E-10 after      4 steps, step: 0.0000000079
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.335E-04
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715975       0.3348834837E-04   0.1147105794E-09 after      5 steps, step: 0.0000000054
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.178E-04
predicted gradient component=    0.9745053831E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715975       0.1779977227E-04   0.6087219308E-09 after      6 steps, step: 0.0000000040
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.104E-04
predicted gradient component=    0.9745099305E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715975       0.1036269715E-04   0.2259747501E-10 after      7 steps, step: 0.0000000032
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.999E-05
predicted gradient component=    0.9745372154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715975       0.9994510764E-05   0.9368748651E-09 after      8 steps, step: 0.0000000015
xmylbfgs> Smallest eigenvalue converged in    8 steps. Eigenvalue=  -1741.7159750 RMS force=      0.0000100 % change=    0.93687E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000080413
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.263741E-10   -0.174172E+04 -0.151426E-13 0.285312E+00    0.622908E-01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.5511059158E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.3951939911E-06 after      1 steps, step:  0.23889E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.2069228564E-06 after      2 steps, step:  0.51374E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.1903744952E-06 after      3 steps, step:  0.55442E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.2137288021E-06 after      4 steps, step:  0.82560E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.2151789766E-06 after      5 steps, step:  0.19592E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.3013966434E-06 after      6 steps, step:  0.16585E-08
 mylbfgs> Energy and RMS force=    -4120.964505        0.6820718209E-07 after      7 steps, step:  0.40808E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.4758086503E-07 after      8 steps, step:  0.14587E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.4747789273E-07 after      9 steps, step:  0.17683E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.4548318189E-07 after     10 steps, step:  0.35543E-09
 bfgsts> RMS grad=      0.0000000 subspace grad=      0.0000000 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle   14.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.142E-04
predicted gradient component=    0.9744962881E-03
xmylbfgs> Eigenvalue and RMS=    -1741.715932        0.1420325122E-04 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.279E-04
predicted gradient component=    0.9745235729E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715932       0.2794352385E-04   0.8005589783E-09 after      1 steps, step: 0.0000000015
D,D2,D3,E+,E-,E,RMS=    -1741.8        -1741.7        -1741.8      -4120.96451376      -4120.96451395      -4120.96450515     0.959E-05
predicted gradient component=    0.9745008356E-03
xmylbfgs> Eigenvalue, RMS, % change=   -1741.715932       0.9586584711E-05   0.2983885032E-09 after      2 steps, step: 0.0000000006
xmylbfgs> Smallest eigenvalue converged in    2 steps. Eigenvalue=  -1741.7159323 RMS force=      0.0000096 % change=    0.29839E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000035487
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.485970E-11   -0.174172E+04 -0.279018E-14 0.259374E+00    0.500166E+00
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.964505        0.4548516761E-07 after      0 steps
 mylbfgs> Energy and RMS force=    -4120.964505        0.8049426838E-07 after      1 steps, step:  0.38474E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.2225686770E-07 after      2 steps, step:  0.14793E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.1660427919E-07 after      3 steps, step:  0.49129E-10
 mylbfgs> Energy and RMS force=    -4120.964505        0.1675744079E-07 after      4 steps, step:  0.46727E-10
 mylbfgs> Energy and RMS force=    -4120.964505        0.1552439953E-07 after      5 steps, step:  0.11914E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.2242825844E-07 after      6 steps, step:  0.13994E-09
 mylbfgs> Energy and RMS force=    -4120.964505        0.9938105172E-08 after      7 steps, step:  0.50238E-10
 mylbfgs> Diagonal inverse Hessian elements are now         0.0002008154
 mylbfgs> Final energy is   -4120.9645051454672    
 bfgsts> RMS grad=      0.0000000 subspace grad=      0.0000000 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):         14
 bfgsts> resetting maximum step sizes to     0.1000000000    
 
 BFGSTS> Beginning of optimization cycle    1.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3721.6        -3721.5        -3721.6      -4119.78616668      -4119.78638639      -4119.78625793      97.5    
predicted gradient component=     1.098538405    
xmylbfgs> Eigenvalue and RMS=    -3721.472725         97.46546000     after      0 steps
D,D2,D3,E+,E-,E,RMS=    -2332.0        -2331.9        -2332.1      -4119.78616023      -4119.78637895      -4119.78625793     0.349E+04
predicted gradient component=     1.093608134    
xmylbfgs> Eigenvalue, RMS, % change=   -2331.920205        3486.469842        59.58833912     after      1 steps, step: 0.1000000000
D,D2,D3,E+,E-,E,RMS=    -3722.8        -3722.7        -3722.9      -4119.78616669      -4119.78638640      -4119.78625793      22.7    
predicted gradient component=     1.098545476    
xmylbfgs> Eigenvalue, RMS, % change=   -3722.725569        22.69718337        37.35986814     after      2 steps, step: 0.0969835181
D,D2,D3,E+,E-,E,RMS=    -3722.9        -3722.8        -3723.0      -4119.78616669      -4119.78638640      -4119.78625793      18.3    
predicted gradient component=     1.098544249    
xmylbfgs> Eigenvalue, RMS, % change=   -3722.844353        18.33348150       0.3190666614E-02 after      3 steps, step: 0.0007939332
D,D2,D3,E+,E-,E,RMS=    -3723.1        -3723.0        -3723.2      -4119.78616669      -4119.78638640      -4119.78625793      19.0    
predicted gradient component=     1.098535681    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.035324        19.04718290       0.5129463076E-02 after      4 steps, step: 0.0019356081
D,D2,D3,E+,E-,E,RMS=    -3723.2        -3723.2        -3723.3      -4119.78616669      -4119.78638640      -4119.78625793      9.85    
predicted gradient component=     1.098520756    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.161527        9.848424277       0.3389674402E-02 after      5 steps, step: 0.0020568024
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793      7.09    
predicted gradient component=     1.098512512    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.195457        7.088646905       0.9113131635E-03 after      6 steps, step: 0.0011614633
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793      6.73    
predicted gradient component=     1.098506891    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.207235        6.732977483       0.3163243316E-03 after      7 steps, step: 0.0008837321
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793      3.68    
predicted gradient component=     1.098507955    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.214094        3.676236483       0.1842218272E-03 after      8 steps, step: 0.0002401690
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793      2.17    
predicted gradient component=     1.098508224    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.218295        2.171786266       0.1128318974E-03 after      9 steps, step: 0.0003372210
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793      1.71    
predicted gradient component=     1.098507482    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.220476        1.710195606       0.5858255879E-04 after     10 steps, step: 0.0002678737
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793      1.44    
predicted gradient component=     1.098506041    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.222816        1.443145728       0.6285899075E-04 after     11 steps, step: 0.0003883600
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793      2.11    
predicted gradient component=     1.098505122    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.223611        2.114486374       0.2134324751E-04 after     12 steps, step: 0.0003178495
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.733    
predicted gradient component=     1.098504845    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224321       0.7330580573       0.1906168591E-04 after     13 steps, step: 0.0001378999
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.468    
predicted gradient component=     1.098505031    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224490       0.4678676750       0.4540550701E-05 after     14 steps, step: 0.0000582125
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.434    
predicted gradient component=     1.098505154    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224668       0.4342992439       0.4781467138E-05 after     15 steps, step: 0.0000835562
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.803    
predicted gradient component=     1.098504940    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224723       0.8027488925       0.1490682697E-05 after     16 steps, step: 0.0001116116
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.210    
predicted gradient component=     1.098504863    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224805       0.2096332378       0.2206917025E-05 after     17 steps, step: 0.0000308289
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.121    
predicted gradient component=     1.098504790    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224817       0.1208019269       0.3162565735E-06 after     18 steps, step: 0.0000177735
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.118    
predicted gradient component=     1.098504731    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224825       0.1175502095       0.2086901704E-06 after     19 steps, step: 0.0000161776
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.958E-01
predicted gradient component=     1.098504727    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224834       0.9580241508E-01   0.2509815990E-06 after     20 steps, step: 0.0000206137
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.201    
predicted gradient component=     1.098504763    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224837       0.2012338155       0.8495148308E-07 after     21 steps, step: 0.0000277800
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.502E-01
predicted gradient component=     1.098504740    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224842       0.5018491171E-01   0.1255703783E-06 after     22 steps, step: 0.0000088299
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.200E-01
predicted gradient component=     1.098504740    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.2002430776E-01   0.1297345279E-07 after     23 steps, step: 0.0000049943
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.169E-01
predicted gradient component=     1.098504749    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.1688497280E-01   0.6483025611E-08 after     24 steps, step: 0.0000017440
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.169E-01
predicted gradient component=     1.098504740    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.1685679898E-01   0.1175141293E-07 after     25 steps, step: 0.0000053821
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.429E-01
predicted gradient component=     1.098504731    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.4289233379E-01   0.8648960381E-09 after     26 steps, step: 0.0000053259
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.901E-02
predicted gradient component=     1.098504717    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.9014896804E-02   0.4817783483E-08 after     27 steps, step: 0.0000013422
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.465E-02
predicted gradient component=     1.098504749    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.4653072493E-02   0.1046124448E-08 after     28 steps, step: 0.0000005068
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.419E-02
predicted gradient component=     1.098504745    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.4186174755E-02   0.3296505453E-09 after     29 steps, step: 0.0000008700
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.316E-02
predicted gradient component=     1.098504731    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.3163336668E-02   0.2555127606E-09 after     30 steps, step: 0.0000008056
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.361E-02
predicted gradient component=     1.098504736    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.3614879909E-02   0.2688258060E-09 after     31 steps, step: 0.0000010306
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.115E-02
predicted gradient component=     1.098504758    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224844       0.1149761433E-02   0.1029990014E-08 after     32 steps, step: 0.0000004538
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.587E-03
predicted gradient component=     1.098504754    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.5865233595E-03   0.6645041708E-09 after     33 steps, step: 0.0000001549
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.362E-03
predicted gradient component=     1.098504740    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224844       0.3624438456E-03   0.4219624691E-09 after     34 steps, step: 0.0000001113
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.539E-03
predicted gradient component=     1.098504745    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224844       0.5386997290E-03   0.1358174903E-10 after     35 steps, step: 0.0000001437
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.226E-03
predicted gradient component=     1.098504749    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224844       0.2255319443E-03   0.9983562644E-10 after     36 steps, step: 0.0000000711
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.149E-03
predicted gradient component=     1.098504745    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224844       0.1485149511E-03   0.2835434387E-09 after     37 steps, step: 0.0000000209
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.650E-04
predicted gradient component=     1.098504758    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.6502798272E-04   0.1557626308E-09 after     38 steps, step: 0.0000000498
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.867E-04
predicted gradient component=     1.098504754    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224843       0.8671343253E-04   0.2404409276E-09 after     39 steps, step: 0.0000000249
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.436E-04
predicted gradient component=     1.098504749    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224844       0.4359354219E-04   0.9664904521E-09 after     40 steps, step: 0.0000000158
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.178E-04
predicted gradient component=     1.098504736    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224844       0.1776257723E-04   0.5298225641E-09 after     41 steps, step: 0.0000000056
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.120E-04
predicted gradient component=     1.098504763    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224844       0.1200622607E-04   0.6704156515E-10 after     42 steps, step: 0.0000000035
D,D2,D3,E+,E-,E,RMS=    -3723.3        -3723.2        -3723.4      -4119.78616669      -4119.78638640      -4119.78625793     0.802E-05
predicted gradient component=     1.098504745    
xmylbfgs> Eigenvalue, RMS, % change=   -3723.224844       0.8024727159E-05   0.3005572664E-09 after     43 steps, step: 0.0000000050
xmylbfgs> Smallest eigenvalue converged in   43 steps. Eigenvalue=  -3723.2248435 RMS force=      0.0000080 % change=    0.30056E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000227516
beig> Overlap with previous vector=      0.9999680
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.109839E+01   -0.372322E+04  0.295010E-03 0.110000E+00    0.306418E-02
 -------------------------------------------------------------------------------
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.4263434533E-02 after      0 steps
 energy increase:    -4119.78609559188     to     -4119.78480722699     decreasing step to  0.13087349E-04
 mylbfgs> Energy and RMS force=    -4119.786083        0.2321659344     after      1 steps, step:  0.13087E-04
 mylbfgs> Energy and RMS force=    -4119.786096        0.6621104113E-03 after      2 steps, step:  0.12841E-04
 mylbfgs> Energy and RMS force=    -4119.786096        0.6433177409E-03 after      3 steps, step:  0.36574E-07
 bfgsts> RMS grad=      0.0007522 subspace grad=      0.0006433 unscaled EF step length=      0.0002950
 
 BFGSTS> Beginning of optimization cycle    2.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3698.9        -3698.8        -3699.0      -4119.78611374      -4119.78611444      -4119.78609560      60.4    
predicted gradient component=    0.3472077879E-02
xmylbfgs> Eigenvalue and RMS=    -3698.814952         60.44876776     after      0 steps
D,D2,D3,E+,E-,E,RMS=    -2233.5        -2233.5        -2233.6      -4119.78610645      -4119.78610708      -4119.78609560     0.358E+04
predicted gradient component=    0.3146274139E-02
xmylbfgs> Eigenvalue, RMS, % change=   -2233.477109        3576.842552        65.60791856     after      1 steps, step: 0.1000000000
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611375      -4119.78611444      -4119.78609560      17.5    
predicted gradient component=    0.3468412615E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.239784        17.45515569        39.62334858     after      2 steps, step: 0.0982286739
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.3        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560      8.11    
predicted gradient component=    0.3467216629E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.288878        8.107067501       0.1327129522E-02 after      3 steps, step: 0.0005597313
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.3        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560      7.99    
predicted gradient component=    0.3467357601E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.308038        7.993874645       0.5179326785E-03 after      4 steps, step: 0.0003620376
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.3        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560      5.17    
predicted gradient component=    0.3469267540E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.349276        5.169630273       0.1114752355E-02 after      5 steps, step: 0.0012691355
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560      2.58    
predicted gradient component=    0.3471454875E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.357742        2.577042871       0.2288287585E-03 after      6 steps, step: 0.0006090673
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560      3.79    
predicted gradient component=    0.3472632670E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.357888        3.792242129       0.3951371903E-05 after      7 steps, step: 0.0003131666
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.930    
predicted gradient component=    0.3472459866E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.359373       0.9299908018       0.4014746391E-04 after      8 steps, step: 0.0001090401
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.734    
predicted gradient component=    0.3472505341E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.359564       0.7336696063       0.5159155573E-05 after      9 steps, step: 0.0000352115
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.627    
predicted gradient component=    0.3472932804E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360014       0.6271488917       0.1216913133E-04 after     10 steps, step: 0.0001433948
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.467    
predicted gradient component=    0.3473264769E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360245       0.4674352329       0.6257119285E-05 after     11 steps, step: 0.0001008612
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.788    
predicted gradient component=    0.3473737706E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360313       0.7878979083       0.1835430041E-05 after     12 steps, step: 0.0001385302
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.353    
predicted gradient component=    0.3473751349E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360402       0.3533735425       0.2406871212E-05 after     13 steps, step: 0.0000377075
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.154    
predicted gradient component=    0.3473683137E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360423       0.1539790546       0.5505511655E-06 after     14 steps, step: 0.0000219719
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.122    
predicted gradient component=    0.3473669494E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360435       0.1223403638       0.3383808474E-06 after     15 steps, step: 0.0000137741
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.136    
predicted gradient component=    0.3473733159E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360454       0.1357547600       0.5035802997E-06 after     16 steps, step: 0.0000364173
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.316    
predicted gradient component=    0.3473805918E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360451       0.3158841029       0.7803746614E-07 after     17 steps, step: 0.0000339226
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.531E-01
predicted gradient component=    0.3473815013E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360463       0.5311250413E-01   0.3173470370E-06 after     18 steps, step: 0.0000091517
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.311E-01
predicted gradient component=    0.3473824108E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360463       0.3107425919E-01   0.1862412763E-07 after     19 steps, step: 0.0000025505
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.319E-01
predicted gradient component=    0.3473833203E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360464       0.3188692216E-01   0.2096087593E-07 after     20 steps, step: 0.0000046181
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.319E-01
predicted gradient component=    0.3473837751E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.3185995447E-01   0.1613377107E-07 after     21 steps, step: 0.0000051040
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.829E-01
predicted gradient component=    0.3473837751E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360464       0.8288441976E-01   0.1211051579E-07 after     22 steps, step: 0.0000088198
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.103E-01
predicted gradient component=    0.3473846846E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.1026583675E-01   0.2365396193E-07 after     23 steps, step: 0.0000034720
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.749E-02
predicted gradient component=    0.3473860488E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.7485503854E-02   0.8192521986E-09 after     24 steps, step: 0.0000005430
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.699E-02
predicted gradient component=    0.3473815013E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.6991766296E-02   0.9348517496E-09 after     25 steps, step: 0.0000012449
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.507E-02
predicted gradient component=    0.3473855941E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.5074168910E-02   0.1976685942E-08 after     26 steps, step: 0.0000013116
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.153E-01
predicted gradient component=    0.3473824108E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.1527397181E-01   0.8570642168E-09 after     27 steps, step: 0.0000016973
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.262E-02
predicted gradient component=    0.3473824108E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.2617998950E-02   0.1455934796E-08 after     28 steps, step: 0.0000004293
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.192E-02
predicted gradient component=    0.3473828656E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.1924810104E-02   0.3142478649E-09 after     29 steps, step: 0.0000001586
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.145E-02
predicted gradient component=    0.3473842298E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.1445921920E-02   0.5232957131E-10 after     30 steps, step: 0.0000005439
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.777E-03
predicted gradient component=    0.3473837751E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.7770978227E-03   0.1139892212E-09 after     31 steps, step: 0.0000003428
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.159E-02
predicted gradient component=    0.3473851393E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.1587622638E-02   0.7183177119E-09 after     32 steps, step: 0.0000002916
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.325E-03
predicted gradient component=    0.3473842298E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.3247918222E-03   0.4788948647E-09 after     33 steps, step: 0.0000000857
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.249E-03
predicted gradient component=    0.3473810466E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.2493161013E-03   0.4415499651E-10 after     34 steps, step: 0.0000000307
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.175E-03
predicted gradient component=    0.3473837751E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.1748727214E-03   0.4813779686E-10 after     35 steps, step: 0.0000000967
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.398E-03
predicted gradient component=    0.3473842298E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.3984654805E-03   0.5049428707E-09 after     36 steps, step: 0.0000000532
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.711E-04
predicted gradient component=    0.3473833203E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.7105423484E-04   0.5934741304E-09 after     37 steps, step: 0.0000000289
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.534E-04
predicted gradient component=    0.3473819561E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.5336687224E-04   0.1887527760E-09 after     38 steps, step: 0.0000000074
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.393E-04
predicted gradient component=    0.3473842298E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.3933900468E-04   0.7808255507E-10 after     39 steps, step: 0.0000000260
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.271E-04
predicted gradient component=    0.3473833203E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.2712587875E-04   0.2370872544E-09 after     40 steps, step: 0.0000000122
D,D2,D3,E+,E-,E,RMS=    -3699.4        -3699.4        -3699.5      -4119.78611375      -4119.78611444      -4119.78609560     0.964E-05
predicted gradient component=    0.3473842298E-02
xmylbfgs> Eigenvalue, RMS, % change=   -3699.360465       0.9636628397E-05   0.7616491046E-10 after     41 steps, step: 0.0000000078
xmylbfgs> Smallest eigenvalue converged in   41 steps. Eigenvalue=  -3699.3604655 RMS force=      0.0000096 % change=    0.76165E-10
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000150111
beig> Overlap with previous vector=      0.9999939
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.331922E-02   -0.369936E+04  0.897242E-06 0.121000E+00    0.358697E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.6425146550E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.3094078408E-02 after      1 steps, step:  0.22083E-05
 mylbfgs> Energy and RMS force=    -4119.786096        0.3702844084E-02 after      2 steps, step:  0.55987E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.6820041732E-03 after      3 steps, step:  0.69095E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.5710466305E-03 after      4 steps, step:  0.57497E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.8782946652E-03 after      5 steps, step:  0.66819E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.9845683936E-03 after      6 steps, step:  0.61835E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.2434470144E-02 after      7 steps, step:  0.15386E-05
 mylbfgs> Energy and RMS force=    -4119.786096        0.7089369222E-03 after      8 steps, step:  0.39338E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.5091615043E-03 after      9 steps, step:  0.14119E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.5761876750E-03 after     10 steps, step:  0.39165E-06
 bfgsts> RMS grad=      0.0005762 subspace grad=      0.0005762 unscaled EF step length=      0.0000009
 
 BFGSTS> Beginning of optimization cycle    3.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.302    
predicted gradient component=    0.1548005457E-03
xmylbfgs> Eigenvalue and RMS=    -3699.179044        0.3020059041     after      0 steps
D,D2,D3,E+,E-,E,RMS=    -2185.1        -2185.1        -2185.2      -4119.78610656      -4119.78610651      -4119.78609561     0.363E+04
predicted gradient component=   -0.2677143129E-03
xmylbfgs> Eigenvalue, RMS, % change=   -2185.052439        3633.604595        69.29474909     after      1 steps, step: 0.1000000000
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.1        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561      18.3    
predicted gradient component=    0.1569196684E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.140878        18.28471333        40.93081310     after      2 steps, step: 0.0999911172
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.365    
predicted gradient component=    0.1547095962E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179048       0.3651941462       0.1031859486E-02 after      3 steps, step: 0.0005109115
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.333E-01
predicted gradient component=    0.1547687134E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179060       0.3328593458E-01   0.3134856078E-06 after      4 steps, step: 0.0000096701
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.291E-01
predicted gradient component=    0.1547459760E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179060       0.2912852478E-01   0.8302296311E-08 after      5 steps, step: 0.0000009102
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.278E-01
predicted gradient component=    0.1547550710E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.2775016981E-01   0.4786438421E-07 after      6 steps, step: 0.0000078706
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.113    
predicted gradient component=    0.1547459760E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179061       0.1130719306       0.2335961804E-07 after      7 steps, step: 0.0000048102
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.741E-02
predicted gradient component=    0.1547368811E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.7410641265E-02   0.2749595903E-07 after      8 steps, step: 0.0000038809
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.652E-02
predicted gradient component=    0.1547459760E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.6519916679E-02   0.8292006901E-09 after      9 steps, step: 0.0000002401
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.703E-02
predicted gradient component=    0.1547641659E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.7034992009E-02   0.1301136504E-08 after     10 steps, step: 0.0000026591
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.238E-01
predicted gradient component=    0.1547323336E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.2381196622E-01   0.8009878041E-09 after     11 steps, step: 0.0000015853
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.251E-02
predicted gradient component=    0.1547641659E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.2509244404E-02   0.1478502743E-08 after     12 steps, step: 0.0000011885
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.207E-02
predicted gradient component=    0.1547232387E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.2069448418E-02   0.4020612846E-09 after     13 steps, step: 0.0000001104
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.145E-02
predicted gradient component=    0.1547414286E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.1445078805E-02   0.1224648235E-09 after     14 steps, step: 0.0000008790
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.502E-02
predicted gradient component=    0.1547414286E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.5019372163E-02   0.9205145536E-09 after     15 steps, step: 0.0000004494
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.969E-03
predicted gradient component=    0.1547596185E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.9688492637E-03   0.3756677917E-09 after     16 steps, step: 0.0000002312
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.642E-03
predicted gradient component=    0.1547368811E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.6418648968E-03   0.2733638105E-09 after     17 steps, step: 0.0000000490
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.645E-03
predicted gradient component=    0.1547368811E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.6454647574E-03   0.6964095815E-10 after     18 steps, step: 0.0000002343
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.117E-02
predicted gradient component=    0.1547641659E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.1168167565E-02   0.1098765903E-09 after     19 steps, step: 0.0000000790
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.215E-03
predicted gradient component=    0.1547414286E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.2148235118E-03   0.4991037778E-11 after     20 steps, step: 0.0000000451
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.164E-03
predicted gradient component=    0.1547505235E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.1635413014E-03   0.2886196673E-09 after     21 steps, step: 0.0000000086
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.124E-03
predicted gradient component=    0.1547505235E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.1244340427E-03   0.2136557551E-09 after     22 steps, step: 0.0000000502
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.114E-03
predicted gradient component=    0.1547550710E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.1136802577E-03   0.5959127002E-09 after     23 steps, step: 0.0000000241
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.251E-03
predicted gradient component=    0.1547505235E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.2507031228E-03   0.7338915376E-09 after     24 steps, step: 0.0000000296
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.394E-04
predicted gradient component=    0.1547641659E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.3944361242E-04   0.4314789038E-09 after     25 steps, step: 0.0000000143
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.340E-04
predicted gradient component=    0.1547596185E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.3404897332E-04   0.3675665752E-09 after     26 steps, step: 0.0000000016
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.248E-04
predicted gradient component=    0.1547505235E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.2478943832E-04   0.4595196850E-10 after     27 steps, step: 0.0000000115
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.359E-04
predicted gradient component=    0.1547459760E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.3592948819E-04   0.1594919313E-09 after     28 steps, step: 0.0000000067
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.196E-04
predicted gradient component=    0.1547550710E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.1962583936E-04   0.2510393657E-09 after     29 steps, step: 0.0000000055
D,D2,D3,E+,E-,E,RMS=    -3699.3        -3699.2        -3699.4      -4119.78611409      -4119.78611412      -4119.78609561     0.669E-05
predicted gradient component=    0.1547414286E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.179062       0.6685542231E-05   0.5100447226E-10 after     30 steps, step: 0.0000000020
xmylbfgs> Smallest eigenvalue converged in   30 steps. Eigenvalue=  -3699.1790624 RMS force=      0.0000067 % change=    0.51004E-10
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000049587
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.812834E-07   -0.369918E+04 -0.219734E-10 0.133100E+00    0.748703E-04
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.5761876740E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.1184409718E-02 after      1 steps, step:  0.62725E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.4850034407E-03 after      2 steps, step:  0.22593E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.3609105608E-03 after      3 steps, step:  0.19938E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.4357386989E-03 after      4 steps, step:  0.25282E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.5479730519E-03 after      5 steps, step:  0.40599E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.1500580857E-02 after      6 steps, step:  0.84196E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.3366902917E-03 after      7 steps, step:  0.23580E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.2679034244E-03 after      8 steps, step:  0.61051E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.3331884162E-03 after      9 steps, step:  0.16074E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.3997439690E-03 after     10 steps, step:  0.30841E-06
 bfgsts> RMS grad=      0.0003997 subspace grad=      0.0003997 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    4.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.222E-01
predicted gradient component=    0.1548187356E-03
xmylbfgs> Eigenvalue and RMS=    -3699.158878        0.2221046337E-01 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -3697.4        -3697.3        -3697.5      -4119.78611408      -4119.78611411      -4119.78609561      126.    
predicted gradient component=    0.1388889359E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3697.329977        125.9746421       0.4946546137E-01 after      1 steps, step: 0.0035517937
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.472E-02
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158878       0.4723691317E-02   0.4944101232E-01 after      2 steps, step: 0.0035510988
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.425E-02
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158878       0.4249442958E-02   0.8160514225E-09 after      3 steps, step: 0.0000001439
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.341E-02
predicted gradient component=    0.1548278306E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.3405010152E-02   0.4419993744E-08 after      4 steps, step: 0.0000012272
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.135E-01
predicted gradient component=    0.1548187356E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.1354653823E-01   0.7225857395E-09 after      5 steps, step: 0.0000007725
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.178E-02
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.1779006018E-02   0.9520517973E-09 after      6 steps, step: 0.0000004584
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.132E-02
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.1322602722E-02   0.2373337465E-09 after      7 steps, step: 0.0000000661
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.738E-03
predicted gradient component=    0.1548414730E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.7381837136E-03   0.2227908157E-09 after      8 steps, step: 0.0000003327
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.724E-03
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.7239485608E-03   0.2864084547E-09 after      9 steps, step: 0.0000001223
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.628E-03
predicted gradient component=    0.1548187356E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.6275643653E-03   0.9537113879E-10 after     10 steps, step: 0.0000001118
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.351E-03
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.3506952270E-03   0.3420723522E-09 after     11 steps, step: 0.0000000288
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.262E-03
predicted gradient component=    0.1548141881E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.2622308588E-03   0.1455645340E-09 after     12 steps, step: 0.0000000497
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.208E-03
predicted gradient component=    0.1548278306E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.2075741036E-03   0.2388949910E-09 after     13 steps, step: 0.0000000485
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.597E-03
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.5973109183E-03   0.1422699393E-09 after     14 steps, step: 0.0000000661
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.111E-03
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.1109477493E-03   0.2298594423E-09 after     15 steps, step: 0.0000000176
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.784E-04
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.7843687774E-04   0.3217147077E-09 after     16 steps, step: 0.0000000057
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.555E-04
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.5552881296E-04   0.1237439911E-09 after     17 steps, step: 0.0000000171
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.997E-04
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.9968252187E-04   0.1503834933E-09 after     18 steps, step: 0.0000000121
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.266E-04
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.2660165218E-04   0.5216892262E-09 after     19 steps, step: 0.0000000059
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.174E-04
predicted gradient component=    0.1548414730E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.1738540053E-04   0.8703630609E-11 after     20 steps, step: 0.0000000021
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.131E-04
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.1307175466E-04   0.4598049374E-09 after     21 steps, step: 0.0000000028
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.355E-04
predicted gradient component=    0.1548278306E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.3553569018E-04   0.1954260110E-09 after     22 steps, step: 0.0000000034
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.813E-05
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.158879       0.8130006568E-05   0.1891072735E-09 after     23 steps, step: 0.0000000010
xmylbfgs> Smallest eigenvalue converged in   23 steps. Eigenvalue=  -3699.1588786 RMS force=      0.0000081 % change=    0.18911E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000048936
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.110227E-07   -0.369916E+04 -0.297978E-11 0.146410E+00    0.101454E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.3997439657E-03 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.1372982315E-02 after      1 steps, step:  0.86213E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.4004113645E-03 after      2 steps, step:  0.22675E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.2691632855E-03 after      3 steps, step:  0.16305E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.2992073965E-03 after      4 steps, step:  0.35430E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.2567018910E-03 after      5 steps, step:  0.35793E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.2361141096E-03 after      6 steps, step:  0.63005E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.5165364526E-03 after      7 steps, step:  0.82473E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.2463590370E-03 after      8 steps, step:  0.27868E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.9898543896E-04 after      9 steps, step:  0.16439E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.9751193889E-04 after     10 steps, step:  0.58832E-07
 bfgsts> RMS grad=      0.0000975 subspace grad=      0.0000975 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    5.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.190E-01
predicted gradient component=    0.1548414730E-03
xmylbfgs> Eigenvalue and RMS=    -3699.150883        0.1898315795E-01 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -3698.2        -3698.2        -3698.3      -4119.78611409      -4119.78611412      -4119.78609561      92.3    
predicted gradient component=    0.1477337719E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3698.156296        92.29313667       0.2689414245E-01 after      1 steps, step: 0.0025945941
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.305E-02
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.3050276133E-02   0.2688691659E-01 after      2 steps, step: 0.0025940278
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.271E-02
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.2711221104E-02   0.5718838574E-10 after      3 steps, step: 0.0000000888
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.205E-02
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.2050892958E-02   0.1311816991E-08 after      4 steps, step: 0.0000008647
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.941E-02
predicted gradient component=    0.1548278306E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.9406448528E-02   0.1030337527E-08 after      5 steps, step: 0.0000005245
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.116E-02
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.1157680933E-02   0.9754479861E-09 after      6 steps, step: 0.0000003340
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.857E-03
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.8574258017E-03   0.1367505595E-09 after      7 steps, step: 0.0000000462
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.464E-03
predicted gradient component=    0.1548278306E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.4636776430E-03   0.8006988668E-09 after      8 steps, step: 0.0000002264
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.493E-03
predicted gradient component=    0.1548232831E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.4934755192E-03   0.1142046654E-10 after      9 steps, step: 0.0000000902
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.525E-03
predicted gradient component=    0.1548278306E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.5245281197E-03   0.2325890495E-10 after     10 steps, step: 0.0000000927
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.191E-03
predicted gradient component=    0.1548232831E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.1907434725E-03   0.2410468331E-09 after     11 steps, step: 0.0000000250
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.157E-03
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.1567997421E-03   0.3003988379E-09 after     12 steps, step: 0.0000000096
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.157E-03
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.1565542294E-03   0.1243958029E-09 after     13 steps, step: 0.0000000448
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.370E-03
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.3704757556E-03   0.9373633733E-10 after     14 steps, step: 0.0000000436
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.792E-04
predicted gradient component=    0.1548278306E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.7922399091E-04   0.2674651136E-09 after     15 steps, step: 0.0000000110
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.425E-04
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.4249394929E-04   0.6441684034E-10 after     16 steps, step: 0.0000000052
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.314E-04
predicted gradient component=    0.1548232831E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.3142152342E-04   0.3225390534E-09 after     17 steps, step: 0.0000000082
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.270E-04
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.2700722106E-04   0.2968583703E-09 after     18 steps, step: 0.0000000059
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.574E-04
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.5741226685E-04   0.1130736827E-09 after     19 steps, step: 0.0000000066
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.133E-04
predicted gradient component=    0.1548414730E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.1327949837E-04   0.3564685342E-09 after     20 steps, step: 0.0000000021
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.104E-04
predicted gradient component=    0.1548414730E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.1042097561E-04   0.2092317982E-09 after     21 steps, step: 0.0000000008
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.818E-05
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150884       0.8180620361E-05   0.4639364766E-09 after     22 steps, step: 0.0000000026
xmylbfgs> Smallest eigenvalue converged in   22 steps. Eigenvalue=  -3699.1508837 RMS force=      0.0000082 % change=    0.46394E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000079753
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.946874E-08   -0.369915E+04 -0.255971E-11 0.161051E+00    0.147485E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.9751194045E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.1608271690E-03 after      1 steps, step:  0.26685E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.3471400631E-03 after      2 steps, step:  0.35484E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.1222691702E-03 after      3 steps, step:  0.96741E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.7765014200E-04 after      4 steps, step:  0.94086E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.7928604000E-04 after      5 steps, step:  0.10562E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.1208056943E-03 after      6 steps, step:  0.16198E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.1419034496E-03 after      7 steps, step:  0.24738E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.5166204500E-04 after      8 steps, step:  0.51395E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.4743780750E-04 after      9 steps, step:  0.32000E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.5040238155E-04 after     10 steps, step:  0.50094E-07
 bfgsts> RMS grad=      0.0000504 subspace grad=      0.0000504 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    6.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.111E-01
predicted gradient component=    0.1548414730E-03
xmylbfgs> Eigenvalue and RMS=    -3699.151699        0.1105963049E-01 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -3699.1        -3699.0        -3699.2      -4119.78611409      -4119.78611412      -4119.78609561      32.2    
predicted gradient component=    0.1511170922E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.032785        32.22611358       0.3214721187E-02 after      1 steps, step: 0.0008806711
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.991E-03
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.9908614218E-03   0.3214620466E-02 after      2 steps, step: 0.0008803601
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.825E-03
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.8246659533E-03   0.2077565576E-10 after      3 steps, step: 0.0000000271
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.639E-03
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.6388388579E-03   0.8854732004E-09 after      4 steps, step: 0.0000001984
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.245E-02
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.2454778286E-02   0.3667579372E-09 after      5 steps, step: 0.0000001468
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.477E-03
predicted gradient component=    0.1548687578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.4768835081E-03   0.3851855751E-09 after      6 steps, step: 0.0000000715
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.352E-03
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.3518658595E-03   0.6450410848E-09 after      7 steps, step: 0.0000000171
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.352E-03
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.3519170618E-03   0.4408618739E-09 after      8 steps, step: 0.0000000962
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.231E-03
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.2308829344E-03   0.3135157094E-09 after      9 steps, step: 0.0000000572
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.162E-03
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.1617087636E-03   0.5893401995E-09 after     10 steps, step: 0.0000000559
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.120E-03
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.1204334588E-03   0.2726405287E-09 after     11 steps, step: 0.0000000208
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.616E-04
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.6163392551E-04   0.2410221934E-09 after     12 steps, step: 0.0000000079
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.419E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.4190806489E-04   0.2611954781E-09 after     13 steps, step: 0.0000000093
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.704E-04
predicted gradient component=    0.1548642103E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.7044604525E-04   0.1768512330E-09 after     14 steps, step: 0.0000000104
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.261E-04
predicted gradient component=    0.1548733053E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.2607985125E-04   0.1446674065E-09 after     15 steps, step: 0.0000000037
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.200E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.2001030625E-04   0.1060541907E-09 after     16 steps, step: 0.0000000029
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.177E-04
predicted gradient component=    0.1548642103E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.1765781631E-04   0.5174859345E-09 after     17 steps, step: 0.0000000033
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.391E-04
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.3908300933E-04   0.6100175089E-09 after     18 steps, step: 0.0000000046
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.837E-05
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151699       0.8374963779E-05   0.2426940805E-09 after     19 steps, step: 0.0000000012
xmylbfgs> Smallest eigenvalue converged in   19 steps. Eigenvalue=  -3699.1516989 RMS force=      0.0000084 % change=    0.24269E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000053404
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.400851E-08   -0.369915E+04 -0.108363E-11 0.177156E+00    0.431413E-03
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.5040238221E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.1474077558E-03 after      1 steps, step:  0.12842E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.3830259305E-04 after      2 steps, step:  0.31970E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.3160875141E-04 after      3 steps, step:  0.21406E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.3928952283E-04 after      4 steps, step:  0.60020E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.4923077704E-04 after      5 steps, step:  0.86110E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.1138515004E-03 after      6 steps, step:  0.13569E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.2112791488E-04 after      7 steps, step:  0.55365E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.1823867580E-04 after      8 steps, step:  0.86006E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.2610188341E-04 after      9 steps, step:  0.27967E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.3290907013E-04 after     10 steps, step:  0.49488E-07
 bfgsts> RMS grad=      0.0000329 subspace grad=      0.0000329 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    7.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.848E-03
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue and RMS=    -3699.151237        0.8482513648E-03 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.129    
predicted gradient component=    0.1548733053E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151234       0.1291903155       0.8466440979E-07 after      1 steps, step: 0.0000051806
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.205E-03
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.2053125135E-03   0.8428339152E-07 after      2 steps, step: 0.0000051388
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.175E-03
predicted gradient component=    0.1548687578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.1747735253E-03   0.2702064915E-10 after      3 steps, step: 0.0000000077
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.160E-03
predicted gradient component=    0.1548414730E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.1598453776E-03   0.3356067888E-11 after      4 steps, step: 0.0000000466
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.325E-03
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.3248515006E-03   0.3189493822E-09 after      5 steps, step: 0.0000000420
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.943E-04
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.9432866373E-04   0.4614531879E-09 after      6 steps, step: 0.0000000094
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.740E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.7400439600E-04   0.9117932426E-10 after      7 steps, step: 0.0000000039
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.758E-04
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.7578009788E-04   0.1242728582E-09 after      8 steps, step: 0.0000000206
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.161E-03
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.1612292762E-03   0.2213406678E-09 after      9 steps, step: 0.0000000185
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.269E-04
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.2686710986E-04   0.4262452083E-09 after     10 steps, step: 0.0000000087
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.204E-04
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.2036619283E-04   0.1993848537E-09 after     11 steps, step: 0.0000000012
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.187E-04
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.1874932714E-04   0.6560928321E-09 after     12 steps, step: 0.0000000057
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.259E-04
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.2590266126E-04   0.8600139095E-09 after     13 steps, step: 0.0000000035
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.798E-05
predicted gradient component=    0.1548687578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.151237       0.7978159548E-05   0.5521899538E-09 after     14 steps, step: 0.0000000022
xmylbfgs> Smallest eigenvalue converged in   14 steps. Eigenvalue=  -3699.1512374 RMS force=      0.0000080 % change=    0.55219E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000064462
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.245069E-10   -0.369915E+04 -0.662501E-14 0.194872E+00    0.106602E+00
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.3290907085E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.2701170553E-04 after      1 steps, step:  0.93742E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.2675013249E-04 after      2 steps, step:  0.10481E-06
 mylbfgs> Energy and RMS force=    -4119.786096        0.1374182650E-04 after      3 steps, step:  0.36257E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.1057944938E-04 after      4 steps, step:  0.14726E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.9371040909E-05 after      5 steps, step:  0.16705E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.1475087156E-04 after      6 steps, step:  0.30623E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.1029773888E-04 after      7 steps, step:  0.23228E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.8157942807E-05 after      8 steps, step:  0.15968E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.8715132148E-05 after      9 steps, step:  0.21410E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.1202876491E-04 after     10 steps, step:  0.35854E-07
 bfgsts> RMS grad=      0.0000120 subspace grad=      0.0000120 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    8.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.114E-02
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue and RMS=    -3699.150834        0.1141590975E-02 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.309    
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150824       0.3090818833       0.2684631487E-06 after      1 steps, step: 0.0000093833
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.166E-03
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.1658194846E-03   0.2684113071E-06 after      2 steps, step: 0.0000093459
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.132E-03
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.1323348620E-03   0.4119481581E-10 after      3 steps, step: 0.0000000050
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.655E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.6549350090E-04   0.3060414621E-09 after      4 steps, step: 0.0000000284
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.175E-03
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.1750772009E-03   0.3999990799E-09 after      5 steps, step: 0.0000000134
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.525E-04
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.5251391472E-04   0.1031407057E-09 after      6 steps, step: 0.0000000040
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.340E-04
predicted gradient component=    0.1548778528E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.3403745650E-04   0.4383295591E-09 after      7 steps, step: 0.0000000031
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.403E-04
predicted gradient component=    0.1548687578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.4029628083E-04   0.4270811985E-09 after      8 steps, step: 0.0000000076
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.325E-04
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.3250558716E-04   0.7897209692E-10 after      9 steps, step: 0.0000000075
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.972E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.9719829917E-04   0.6671568649E-10 after     10 steps, step: 0.0000000113
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.129E-04
predicted gradient component=    0.1548733053E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.1291234221E-04   0.3479247022E-09 after     11 steps, step: 0.0000000037
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.104E-04
predicted gradient component=    0.1548687578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.1044694741E-04   0.1751670936E-09 after     12 steps, step: 0.0000000010
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.157E-04
predicted gradient component=    0.1548778528E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.1568181686E-04   0.6994882184E-11 after     13 steps, step: 0.0000000037
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.231E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.2308835089E-04   0.4460128656E-09 after     14 steps, step: 0.0000000017
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.424E-05
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150834       0.4244849129E-05   0.2603104222E-09 after     15 steps, step: 0.0000000010
xmylbfgs> Smallest eigenvalue converged in   15 steps. Eigenvalue=  -3699.1508344 RMS force=      0.0000042 % change=    0.26031E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000038159
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.260893E-09   -0.369915E+04 -0.705279E-13 0.214359E+00    0.283592E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.1202876182E-04 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.1087788655E-04 after      1 steps, step:  0.29827E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.3715893045E-05 after      2 steps, step:  0.81272E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.3250283743E-05 after      3 steps, step:  0.28681E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.5142228490E-05 after      4 steps, step:  0.83244E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.6681985241E-05 after      5 steps, step:  0.14587E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.6433896975E-05 after      6 steps, step:  0.26275E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.1792114615E-04 after      7 steps, step:  0.42516E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.6214186314E-05 after      8 steps, step:  0.76619E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.3631077823E-05 after      9 steps, step:  0.65020E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.4513923968E-05 after     10 steps, step:  0.93180E-08
 bfgsts> RMS grad=      0.0000045 subspace grad=      0.0000045 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle    9.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.301E-03
predicted gradient component=    0.1548232831E-03
xmylbfgs> Eigenvalue and RMS=    -3699.150617        0.3013981591E-03 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.203E-01
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.2033970399E-01   0.5830953800E-09 after      1 steps, step: 0.0000006541
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.490E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.4900864030E-04   0.6132508229E-09 after      2 steps, step: 0.0000006435
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.382E-04
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.3820684710E-04   0.7324342794E-10 after      3 steps, step: 0.0000000015
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.284E-04
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.2836101189E-04   0.4110015989E-09 after      4 steps, step: 0.0000000078
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.584E-04
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.5841106645E-04   0.4499344516E-10 after      5 steps, step: 0.0000000059
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.263E-04
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.2625605780E-04   0.1688975254E-09 after      6 steps, step: 0.0000000024
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.153E-04
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.1534686300E-04   0.1985366501E-09 after      7 steps, step: 0.0000000034
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.130E-04
predicted gradient component=    0.1548642103E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.1304819509E-04   0.1400574647E-09 after      8 steps, step: 0.0000000021
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.262E-04
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.2624819974E-04   0.1644473541E-09 after      9 steps, step: 0.0000000037
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.679E-05
predicted gradient component=    0.1548687578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150617       0.6794320303E-05   0.4261223469E-09 after     10 steps, step: 0.0000000009
xmylbfgs> Smallest eigenvalue converged in   10 steps. Eigenvalue=  -3699.1506171 RMS force=      0.0000068 % change=    0.42612E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000053751
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.144466E-09   -0.369915E+04 -0.390539E-13 0.235795E+00    0.144002E-02
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.4513920156E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.3774514091E-05 after      1 steps, step:  0.12920E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.2533709611E-05 after      2 steps, step:  0.16377E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.3515877254E-05 after      3 steps, step:  0.18637E-07
 mylbfgs> Energy and RMS force=    -4119.786096        0.2531398197E-05 after      4 steps, step:  0.61380E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.2030027239E-05 after      5 steps, step:  0.35604E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.1689430773E-05 after      6 steps, step:  0.91281E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.2061831711E-05 after      7 steps, step:  0.91206E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.1417504653E-05 after      8 steps, step:  0.78069E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.9095930468E-06 after      9 steps, step:  0.36974E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.1011712541E-05 after     10 steps, step:  0.28989E-08
 bfgsts> RMS grad=      0.0000010 subspace grad=      0.0000010 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle   10.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.114E-03
predicted gradient component=    0.1548733053E-03
xmylbfgs> Eigenvalue and RMS=    -3699.150559        0.1137497268E-03 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.175E-02
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150559       0.1746900600E-02   0.1878046100E-09 after      1 steps, step: 0.0000000932
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.252E-04
predicted gradient component=    0.1548369255E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150559       0.2517335737E-04   0.8365584676E-10 after      2 steps, step: 0.0000000864
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.188E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150559       0.1884267231E-04   0.4557123055E-10 after      3 steps, step: 0.0000000012
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.173E-04
predicted gradient component=    0.1548551154E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150559       0.1732115948E-04   0.4213771432E-09 after      4 steps, step: 0.0000000011
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.240E-04
predicted gradient component=    0.1548642103E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150559       0.2395022851E-04   0.4867651592E-09 after      5 steps, step: 0.0000000051
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.420E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150559       0.4195691103E-04   0.1163560014E-09 after      6 steps, step: 0.0000000041
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.876E-05
predicted gradient component=    0.1548687578E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150559       0.8763178205E-05   0.1226624598E-09 after      7 steps, step: 0.0000000021
xmylbfgs> Smallest eigenvalue converged in    7 steps. Eigenvalue=  -3699.1505589 RMS force=      0.0000088 % change=    0.12266E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000035965
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.320105E-12   -0.369915E+04 -0.865348E-16 0.214359E+00    0.301531E+01
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.1011712444E-05 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.1311011170E-05 after      1 steps, step:  0.28623E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.1257400446E-05 after      2 steps, step:  0.46015E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.1381698706E-05 after      3 steps, step:  0.67234E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.5702191355E-06 after      4 steps, step:  0.27989E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.5934508453E-06 after      5 steps, step:  0.15666E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.5225450713E-06 after      6 steps, step:  0.13629E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.5271468251E-06 after      7 steps, step:  0.23518E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.4662216966E-06 after      8 steps, step:  0.25496E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.2798688185E-06 after      9 steps, step:  0.63812E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.2158056883E-06 after     10 steps, step:  0.56845E-09
 bfgsts> RMS grad=      0.0000002 subspace grad=      0.0000002 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle   11.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.475E-04
predicted gradient component=    0.1548460205E-03
xmylbfgs> Eigenvalue and RMS=    -3699.150568        0.4751258276E-04 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.315E-03
predicted gradient component=    0.1548278306E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150568       0.3149845070E-03   0.2799305337E-09 after      1 steps, step: 0.0000000163
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.914E-05
predicted gradient component=    0.1548323780E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150568       0.9141590826E-05   0.3153229190E-10 after      2 steps, step: 0.0000000138
xmylbfgs> Smallest eigenvalue converged in    2 steps. Eigenvalue=  -3699.1505684 RMS force=      0.0000091 % change=    0.31532E-10
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000050415
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1   -0.103414E-10   -0.369915E+04 -0.279562E-14 0.194872E+00    0.200147E+00
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.2158061541E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.1968651044E-06 after      1 steps, step:  0.90263E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.2600444827E-06 after      2 steps, step:  0.11882E-08
 mylbfgs> Energy and RMS force=    -4119.786096        0.1030901248E-06 after      3 steps, step:  0.61115E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.7710042202E-07 after      4 steps, step:  0.19938E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.8158091037E-07 after      5 steps, step:  0.26666E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.9189410167E-07 after      6 steps, step:  0.43016E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.4305286850E-07 after      7 steps, step:  0.31650E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.3374653581E-07 after      8 steps, step:  0.18908E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.3339074570E-07 after      9 steps, step:  0.17121E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.4814564545E-07 after     10 steps, step:  0.23551E-09
 bfgsts> RMS grad=      0.0000000 subspace grad=      0.0000000 unscaled EF step length=      0.0000000
 
 BFGSTS> Beginning of optimization cycle   12.
 ---------------------------------------
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.106E-04
predicted gradient component=    0.1548505679E-03
xmylbfgs> Eigenvalue and RMS=    -3699.150569        0.1063379982E-04 after      0 steps
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.120E-04
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150569       0.1203603694E-04   0.3962127749E-10 after      1 steps, step: 0.0000000008
D,D2,D3,E+,E-,E,RMS=    -3699.2        -3699.2        -3699.3      -4119.78611409      -4119.78611412      -4119.78609561     0.697E-05
predicted gradient component=    0.1548596629E-03
xmylbfgs> Eigenvalue, RMS, % change=   -3699.150569       0.6969787443E-05   0.6126976327E-09 after      2 steps, step: 0.0000000003
xmylbfgs> Smallest eigenvalue converged in    2 steps. Eigenvalue=  -3699.1505695 RMS force=      0.0000070 % change=    0.61270E-09
xmylbfgs> Diagonal inverse Hessian elements are now         0.0000040752
beig> Overlap with previous vector=      1.0000000
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.129320E-11   -0.369915E+04  0.349594E-15 0.177156E+00    0.635424E+00
 -------------------------------------------------------------------------------
 mylbfgs> Not resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.786096        0.4814647155E-07 after      0 steps
 mylbfgs> Energy and RMS force=    -4119.786096        0.1855431938E-07 after      1 steps, step:  0.17844E-09
 mylbfgs> Energy and RMS force=    -4119.786096        0.1557410022E-07 after      2 steps, step:  0.63414E-10
 mylbfgs> Energy and RMS force=    -4119.786096        0.1247302030E-07 after      3 steps, step:  0.65897E-10
 mylbfgs> Energy and RMS force=    -4119.786096        0.1110152676E-07 after      4 steps, step:  0.77981E-10
 mylbfgs> Energy and RMS force=    -4119.786096        0.8094718280E-08 after      5 steps, step:  0.58899E-10
 mylbfgs> Diagonal inverse Hessian elements are now         0.0002104010
 mylbfgs> Final energy is   -4119.7860956112954    
 bfgsts> RMS grad=      0.0000000 subspace grad=      0.0000000 unscaled EF step length=      0.0000000
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=      7.58
 Energies:
  -4120.96450514547     
  -4119.78609561130     
 tryconnect> Resetting DNEB convergence RMS condition to     0.1000000000E-02

 >>>>>  Path run for ts 1 ...
 bfgsts> resetting maximum step sizes to     0.1000000000    
 
 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.174172E+04  0.100000E-01 0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> golden a, b, c, d=     0.000000000        0.1000000000E-01    0.3819660113E-02    0.6180339887E-02 initially
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4120.97123616872        -4120.97130963409       -0.680448862385674E-02
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4120.97130963409        -4120.96428001198       -0.680448862203775E-02
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4120.97254001815        -4120.97130963409       -0.803487268603931E-02
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4120.97242522295        -4120.97254001815       -0.803487268149183E-02
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4120.97254001815        -4120.97229974062       -0.803487268512981E-02
 path> golden section + pushoff, energy, delta, step:     -4120.97254001815       -0.803487268512981E-02    0.517220926915742E-02
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4120.972563         1.132446461     after      0 steps
 energy increase:    -4120.97256329669     to     -3989.88621867927     decreasing step to  0.10000000E-01
 energy increase:    -4120.97256329669     to     -4115.94031388702     decreasing step to  0.10000000E-02
 energy increase:    -4120.97256329669     to     -4120.92029965375     decreasing step to  0.10000000E-03
 mylbfgs> Energy and RMS force=    -4120.972904        0.9397149849     after      1 steps, step:  0.10000E-03
 mylbfgs> Energy and RMS force=    -4120.973124        0.6204488666     after      2 steps, step:  0.34325E-04
 mylbfgs> Energy and RMS force=    -4120.973699        0.6755275350     after      3 steps, step:  0.16269E-03
 mylbfgs> Energy and RMS force=    -4120.974281        0.9401793803     after      4 steps, step:  0.24072E-03
 mylbfgs> Energy and RMS force=    -4120.975215         1.014024405     after      5 steps, step:  0.45852E-03
 mylbfgs> Energy and RMS force=    -4120.975292         2.101728699     after      6 steps, step:  0.97264E-03
 mylbfgs> Energy and RMS force=    -4120.976653        0.5821193244     after      7 steps, step:  0.13373E-03
 mylbfgs> Energy and RMS force=    -4120.977045        0.4732928106     after      8 steps, step:  0.11228E-03
 mylbfgs> Energy and RMS force=    -4120.977664        0.7096674202     after      9 steps, step:  0.41595E-03
 mylbfgs> Energy and RMS force=    -4120.978216         1.479013534     after     10 steps, step:  0.67540E-03
 mylbfgs> Energy and RMS force=    -4120.979153        0.9169981614     after     11 steps, step:  0.48437E-03
 mylbfgs> Energy and RMS force=    -4120.980966        0.9195588946     after     12 steps, step:  0.13379E-02
 mylbfgs> Energy and RMS force=    -4120.982316         1.177642569     after     13 steps, step:  0.12138E-02
 mylbfgs> Energy and RMS force=    -4120.982003         3.104436211     after     14 steps, step:  0.21724E-02
 mylbfgs> Energy and RMS force=    -4120.984344        0.7541274727     after     15 steps, step:  0.41863E-03
 mylbfgs> Energy and RMS force=    -4120.984775        0.4638479603     after     16 steps, step:  0.16498E-03
 mylbfgs> Energy and RMS force=    -4120.985283        0.5380134744     after     17 steps, step:  0.36448E-03
 mylbfgs> Energy and RMS force=    -4120.985624        0.5740325063     after     18 steps, step:  0.34461E-03
 mylbfgs> Energy and RMS force=    -4120.985809        0.6449697406     after     19 steps, step:  0.55831E-03
 mylbfgs> Energy and RMS force=    -4120.986003        0.2815533716     after     20 steps, step:  0.75469E-04
 mylbfgs> Energy and RMS force=    -4120.986101        0.3028772599     after     21 steps, step:  0.70744E-04
 mylbfgs> Energy and RMS force=    -4120.986263        0.3390915783     after     22 steps, step:  0.17216E-03
 mylbfgs> Energy and RMS force=    -4120.986279         1.015932782     after     23 steps, step:  0.39194E-03
 mylbfgs> Energy and RMS force=    -4120.986537        0.3067604233     after     24 steps, step:  0.95827E-04
 mylbfgs> Energy and RMS force=    -4120.986620        0.2315367510     after     25 steps, step:  0.10061E-03
 mylbfgs> Energy and RMS force=    -4120.986765        0.3279639658     after     26 steps, step:  0.25980E-03
 mylbfgs> Energy and RMS force=    -4120.986950        0.3523024015     after     27 steps, step:  0.35773E-03
 mylbfgs> Energy and RMS force=    -4120.987175        0.5756684122     after     28 steps, step:  0.66970E-03
 mylbfgs> Energy and RMS force=    -4120.987312        0.3432280332     after     29 steps, step:  0.42689E-03
 mylbfgs> Energy and RMS force=    -4120.987394        0.1789230135     after     30 steps, step:  0.13669E-03
 mylbfgs> Energy and RMS force=    -4120.987468        0.1826871642     after     31 steps, step:  0.87519E-04
 mylbfgs> Energy and RMS force=    -4120.987570        0.2534941478     after     32 steps, step:  0.21786E-03
 mylbfgs> Energy and RMS force=    -4120.987613        0.5218046548     after     33 steps, step:  0.43270E-03
 mylbfgs> Energy and RMS force=    -4120.987725        0.1949219000     after     34 steps, step:  0.17185E-03
 mylbfgs> Energy and RMS force=    -4120.987773        0.1527883270     after     35 steps, step:  0.14713E-03
 mylbfgs> Energy and RMS force=    -4120.987838        0.2295648443     after     36 steps, step:  0.24020E-03
 mylbfgs> Energy and RMS force=    -4120.987940        0.3056361965     after     37 steps, step:  0.35005E-03
 mylbfgs> Energy and RMS force=    -4120.988095        0.2741278727     after     38 steps, step:  0.50578E-03
 mylbfgs> Energy and RMS force=    -4120.988045        0.7034071804     after     39 steps, step:  0.64652E-03
 mylbfgs> Energy and RMS force=    -4120.988246        0.1057572669     after     40 steps, step:  0.95775E-04
 mylbfgs> Energy and RMS force=    -4120.988261        0.7271564076E-01 after     41 steps, step:  0.10115E-03
 mylbfgs> Energy and RMS force=    -4120.988279        0.6658215795E-01 after     42 steps, step:  0.76120E-04
 mylbfgs> Energy and RMS force=    -4120.988293        0.6435643349E-01 after     43 steps, step:  0.66161E-04
 mylbfgs> Energy and RMS force=    -4120.988305        0.1210716553     after     44 steps, step:  0.18781E-03
 mylbfgs> Energy and RMS force=    -4120.988319        0.5852775242E-01 after     45 steps, step:  0.72461E-04
 mylbfgs> Energy and RMS force=    -4120.988325        0.5457826791E-01 after     46 steps, step:  0.33559E-04
 mylbfgs> Energy and RMS force=    -4120.988343        0.5598705682E-01 after     47 steps, step:  0.11120E-03
 mylbfgs> Energy and RMS force=    -4120.988348        0.1250959574     after     48 steps, step:  0.27089E-03
 mylbfgs> Energy and RMS force=    -4120.988361        0.5693743272E-01 after     49 steps, step:  0.92049E-04
 mylbfgs> Energy and RMS force=    -4120.988365        0.3163839981E-01 after     50 steps, step:  0.57481E-04
 mylbfgs> Energy and RMS force=    -4120.988370        0.3044793396E-01 after     51 steps, step:  0.42426E-04
 mylbfgs> Energy and RMS force=    -4120.988381        0.5195867108E-01 after     52 steps, step:  0.13646E-03
 mylbfgs> Energy and RMS force=    -4120.988388        0.6646142617E-01 after     53 steps, step:  0.17937E-03
 mylbfgs> Energy and RMS force=    -4120.988395        0.3081597475E-01 after     54 steps, step:  0.53149E-04
 mylbfgs> Energy and RMS force=    -4120.988397        0.2494333247E-01 after     55 steps, step:  0.31772E-04
 mylbfgs> Energy and RMS force=    -4120.988399        0.2244861418E-01 after     56 steps, step:  0.19926E-04
 mylbfgs> Energy and RMS force=    -4120.988400        0.2086261070E-01 after     57 steps, step:  0.16800E-04
 mylbfgs> Energy and RMS force=    -4120.988403        0.1839807170E-01 after     58 steps, step:  0.70050E-04
 mylbfgs> Energy and RMS force=    -4120.988405        0.2612408998E-01 after     59 steps, step:  0.59790E-04
 mylbfgs> Energy and RMS force=    -4120.988407        0.1907988784E-01 after     60 steps, step:  0.66286E-04
 mylbfgs> Energy and RMS force=    -4120.988408        0.1348493778E-01 after     61 steps, step:  0.15158E-04
 mylbfgs> Energy and RMS force=    -4120.988410        0.1653872179E-01 after     62 steps, step:  0.35689E-04
 mylbfgs> Energy and RMS force=    -4120.988411        0.1565644329E-01 after     63 steps, step:  0.57404E-04
 mylbfgs> Energy and RMS force=    -4120.988412        0.2188289658E-01 after     64 steps, step:  0.58927E-04
 mylbfgs> Energy and RMS force=    -4120.988412        0.5750544794E-02 after     65 steps, step:  0.10032E-04
 mylbfgs> Energy and RMS force=    -4120.988412        0.5914905534E-02 after     66 steps, step:  0.40762E-05
 mylbfgs> Energy and RMS force=    -4120.988413        0.8384171213E-02 after     67 steps, step:  0.83634E-05
 mylbfgs> Energy and RMS force=    -4120.988413        0.9496066438E-02 after     68 steps, step:  0.16878E-04
 mylbfgs> Energy and RMS force=    -4120.988413        0.8647494499E-02 after     69 steps, step:  0.30743E-04
 mylbfgs> Energy and RMS force=    -4120.988413        0.1480975405E-01 after     70 steps, step:  0.45034E-04
 mylbfgs> Energy and RMS force=    -4120.988414        0.3006864384E-02 after     71 steps, step:  0.14402E-04
 mylbfgs> Energy and RMS force=    -4120.988414        0.2456143690E-02 after     72 steps, step:  0.32781E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.2871535179E-02 after     73 steps, step:  0.88715E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.2288387885E-02 after     74 steps, step:  0.10041E-04
 mylbfgs> Energy and RMS force=    -4120.988414        0.2859202814E-02 after     75 steps, step:  0.15192E-04
 mylbfgs> Energy and RMS force=    -4120.988414        0.1587717274E-02 after     76 steps, step:  0.48851E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.1593309520E-02 after     77 steps, step:  0.20716E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.1454120458E-02 after     78 steps, step:  0.56335E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.2114701715E-02 after     79 steps, step:  0.60249E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.8418907324E-03 after     80 steps, step:  0.12501E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.8234527591E-03 after     81 steps, step:  0.19164E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.8361489768E-03 after     82 steps, step:  0.24043E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.9028332747E-03 after     83 steps, step:  0.45331E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.1926619620E-02 after     84 steps, step:  0.61015E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.4882510854E-03 after     85 steps, step:  0.14167E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.2984142194E-03 after     86 steps, step:  0.44050E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.2675111802E-03 after     87 steps, step:  0.73655E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.2584692588E-03 after     88 steps, step:  0.11663E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.4344905408E-03 after     89 steps, step:  0.15011E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.2077400046E-03 after     90 steps, step:  0.58133E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1671388513E-03 after     91 steps, step:  0.54855E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1839820173E-03 after     92 steps, step:  0.71416E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1548196389E-03 after     93 steps, step:  0.95152E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.2802555136E-03 after     94 steps, step:  0.89704E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1273148593E-03 after     95 steps, step:  0.22925E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1277510832E-03 after     96 steps, step:  0.33124E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1408346274E-03 after     97 steps, step:  0.40447E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1050402276E-03 after     98 steps, step:  0.64484E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1078203466E-03 after     99 steps, step:  0.72485E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.5230725481E-04 after    100 steps, step:  0.35912E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.5128239378E-04 after    101 steps, step:  0.10873E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.5777076112E-04 after    102 steps, step:  0.34270E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.7206974573E-04 after    103 steps, step:  0.43086E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.7160479295E-04 after    104 steps, step:  0.79492E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.2988641251E-04 after    105 steps, step:  0.17563E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.2280115508E-04 after    106 steps, step:  0.69636E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.2503688859E-04 after    107 steps, step:  0.10919E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.3689307239E-04 after    108 steps, step:  0.24903E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.2460016062E-04 after    109 steps, step:  0.31234E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1276769273E-04 after    110 steps, step:  0.11304E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1198107365E-04 after    111 steps, step:  0.44821E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.1198794180E-04 after    112 steps, step:  0.58535E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.3316167491E-04 after    113 steps, step:  0.14955E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.7583347798E-05 after    114 steps, step:  0.70670E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.4862762142E-05 after    115 steps, step:  0.13695E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.4656524740E-05 after    116 steps, step:  0.26853E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.4003898918E-05 after    117 steps, step:  0.29099E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.3744000980E-05 after    118 steps, step:  0.28391E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.1768607376E-05 after    119 steps, step:  0.96628E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1688328469E-05 after    120 steps, step:  0.50529E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1358939276E-05 after    121 steps, step:  0.89223E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1800303201E-05 after    122 steps, step:  0.10692E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.1054586984E-05 after    123 steps, step:  0.42322E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.5861017768E-06 after    124 steps, step:  0.44263E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.3230427729E-06 after    125 steps, step:  0.31749E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.2881274189E-06 after    126 steps, step:  0.15748E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1720125387E-06 after    127 steps, step:  0.62598E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.1925308514E-06 after    128 steps, step:  0.75103E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.1981610819E-06 after    129 steps, step:  0.11939E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1411714334E-06 after    130 steps, step:  0.17057E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1100745250E-06 after    131 steps, step:  0.60811E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.5101473103E-07 after    132 steps, step:  0.16960E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.7079923516E-07 after    133 steps, step:  0.21130E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.9310230367E-07 after    134 steps, step:  0.24644E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.7188734742E-07 after    135 steps, step:  0.45894E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.2999861131E-07 after    136 steps, step:  0.31837E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.1088183100E-07 after    137 steps, step:  0.11011E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.1676127628E-07 after    138 steps, step:  0.45975E-10
 mylbfgs> Energy and RMS force=    -4120.988414        0.2059981740E-07 after    139 steps, step:  0.65246E-10
 mylbfgs> Energy and RMS force=    -4120.988414        0.1351908471E-07 after    140 steps, step:  0.87388E-10
 mylbfgs> Energy and RMS force=    -4120.988414        0.6032650862E-08 after    141 steps, step:  0.47954E-10
 mylbfgs> Diagonal inverse Hessian elements are now         0.0005636301
 mylbfgs> Final energy is   -4120.9884140355507    
 Plus  side of path:                     142 steps. Energy=    -4120.988414       time=       0.64
 golden> golden a, b, c, d=     0.000000000       -0.1000000000E-01   -0.3819660113E-02   -0.6180339887E-02 initially
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4120.98199092367        -4121.01603358241       -0.515284369475921E-01
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4121.01603358245        -4121.04721586791       -0.827107224458814E-01
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4121.04721586794        -4121.07014636794       -0.105641222470695    
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4121.07014636796        -4121.08555828675       -0.121053141280754    
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4120.96450514547        -4121.08555828676        -4121.09550019271       -0.130995047245960    
 path> golden section - pushoff, energy, delta, step:     -4121.09550019271       -0.130995047245960       -0.954915028160108E-02
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4121.098631         5.231291158     after      0 steps
 energy increase:    -4121.09863075336     to     -4017.91373446624     decreasing step to  0.10000000E-01
 energy increase:    -4121.09863075336     to     -4118.45370706653     decreasing step to  0.10000000E-02
 mylbfgs> Energy and RMS force=    -4121.105282         10.51312688     after      1 steps, step:  0.10000E-02
 mylbfgs> Energy and RMS force=    -4121.126271         5.986001236     after      2 steps, step:  0.30473E-03
 mylbfgs> Energy and RMS force=    -4121.170155         5.059719938     after      3 steps, step:  0.12141E-02
 mylbfgs> Energy and RMS force=    -4121.221255         23.15240967     after      4 steps, step:  0.55505E-02
 mylbfgs> Energy and RMS force=    -4121.283350         9.321160344     after      5 steps, step:  0.19443E-02
 mylbfgs> Energy and RMS force=    -4121.329501         5.761971930     after      6 steps, step:  0.13400E-02
 mylbfgs> Energy and RMS force=    -4121.371098         4.948508572     after      7 steps, step:  0.36182E-02
 mylbfgs> Energy and RMS force=    -4121.385433         6.338094989     after      8 steps, step:  0.12440E-02
 mylbfgs> Energy and RMS force=    -4121.396742         2.870303858     after      9 steps, step:  0.60401E-03
 mylbfgs> Energy and RMS force=    -4121.400192         1.732880480     after     10 steps, step:  0.48630E-03
 mylbfgs> Energy and RMS force=    -4121.404295         1.683194111     after     11 steps, step:  0.68811E-03
 mylbfgs> Energy and RMS force=    -4121.410796         2.394234006     after     12 steps, step:  0.10936E-02
 mylbfgs> Energy and RMS force=    -4121.416276         4.081016093     after     13 steps, step:  0.19210E-02
 mylbfgs> Energy and RMS force=    -4121.422502         1.850013191     after     14 steps, step:  0.64199E-03
 mylbfgs> Energy and RMS force=    -4121.425851         1.495122497     after     15 steps, step:  0.48627E-03
 mylbfgs> Energy and RMS force=    -4121.429194         1.637266622     after     16 steps, step:  0.73619E-03
 mylbfgs> Energy and RMS force=    -4121.431663         3.139894146     after     17 steps, step:  0.12718E-02
 mylbfgs> Energy and RMS force=    -4121.435085         1.456622898     after     18 steps, step:  0.61554E-03
 mylbfgs> Energy and RMS force=    -4121.437536         1.201023825     after     19 steps, step:  0.67846E-03
 mylbfgs> Energy and RMS force=    -4121.439825         1.411383608     after     20 steps, step:  0.75364E-03
 mylbfgs> Energy and RMS force=    -4121.443821         1.561710705     after     21 steps, step:  0.13974E-02
 energy increase:    -4121.44382080990     to     -4121.43780143034     decreasing step to  0.29558641E-03
 mylbfgs> Energy and RMS force=    -4121.444726         1.379923820     after     22 steps, step:  0.29559E-03
 mylbfgs> Energy and RMS force=    -4121.448252         1.086586753     after     23 steps, step:  0.16833E-02
 mylbfgs> Energy and RMS force=    -4121.451091         1.010095862     after     24 steps, step:  0.11486E-02
 energy increase:    -4121.45109051742     to     -4121.44986773618     decreasing step to  0.26867802E-03
 mylbfgs> Energy and RMS force=    -4121.451864        0.8296044101     after     25 steps, step:  0.26868E-03
 mylbfgs> Energy and RMS force=    -4121.455096        0.8692922873     after     26 steps, step:  0.17358E-02
 mylbfgs> Energy and RMS force=    -4121.457374         1.182760213     after     27 steps, step:  0.13082E-02
 mylbfgs> Energy and RMS force=    -4121.458632         1.472027055     after     28 steps, step:  0.11145E-02
 mylbfgs> Energy and RMS force=    -4121.459757        0.6558278412     after     29 steps, step:  0.24487E-03
 mylbfgs> Energy and RMS force=    -4121.460436        0.6020023426     after     30 steps, step:  0.25279E-03
 mylbfgs> Energy and RMS force=    -4121.461368        0.7337740931     after     31 steps, step:  0.58260E-03
 mylbfgs> Energy and RMS force=    -4121.462593        0.6427361568     after     32 steps, step:  0.10242E-02
 energy increase:    -4121.46259326081     to     -4121.46144903704     decreasing step to  0.12906117E-03
 mylbfgs> Energy and RMS force=    -4121.462745        0.6003502708     after     33 steps, step:  0.12906E-03
 mylbfgs> Energy and RMS force=    -4121.463399        0.4393545901     after     34 steps, step:  0.83850E-03
 mylbfgs> Energy and RMS force=    -4121.463855        0.4350475630     after     35 steps, step:  0.44340E-03
 mylbfgs> Energy and RMS force=    -4121.464688        0.5459418598     after     36 steps, step:  0.95837E-03
 mylbfgs> Energy and RMS force=    -4121.464539         1.240633244     after     37 steps, step:  0.84511E-03
 mylbfgs> Energy and RMS force=    -4121.465223        0.3600176717     after     38 steps, step:  0.23152E-03
 mylbfgs> Energy and RMS force=    -4121.465377        0.2428487618     after     39 steps, step:  0.98218E-04
 mylbfgs> Energy and RMS force=    -4121.465657        0.3939687294     after     40 steps, step:  0.30182E-03
 mylbfgs> Energy and RMS force=    -4121.465954        0.5042758932     after     41 steps, step:  0.44860E-03
 mylbfgs> Energy and RMS force=    -4121.466448        0.4003346149     after     42 steps, step:  0.84084E-03
 mylbfgs> Energy and RMS force=    -4121.466902        0.2568986577     after     43 steps, step:  0.95266E-03
 mylbfgs> Energy and RMS force=    -4121.466835        0.6899860779     after     44 steps, step:  0.80197E-03
 mylbfgs> Energy and RMS force=    -4121.467135        0.1148507938     after     45 steps, step:  0.23800E-03
 mylbfgs> Energy and RMS force=    -4121.467157        0.9673824104E-01 after     46 steps, step:  0.84688E-04
 mylbfgs> Energy and RMS force=    -4121.467219        0.9035250156E-01 after     47 steps, step:  0.15209E-03
 mylbfgs> Energy and RMS force=    -4121.467257        0.2835043155     after     48 steps, step:  0.26495E-03
 mylbfgs> Energy and RMS force=    -4121.467319        0.1022196032     after     49 steps, step:  0.16765E-03
 mylbfgs> Energy and RMS force=    -4121.467346        0.7370228935E-01 after     50 steps, step:  0.15755E-03
 mylbfgs> Energy and RMS force=    -4121.467369        0.7372909840E-01 after     51 steps, step:  0.16318E-03
 mylbfgs> Energy and RMS force=    -4121.467363        0.3051776045     after     52 steps, step:  0.24447E-03
 mylbfgs> Energy and RMS force=    -4121.467408        0.8307502803E-01 after     53 steps, step:  0.54388E-04
 mylbfgs> Energy and RMS force=    -4121.467419        0.4819241855E-01 after     54 steps, step:  0.44640E-04
 mylbfgs> Energy and RMS force=    -4121.467432        0.6263011688E-01 after     55 steps, step:  0.92105E-04
 mylbfgs> Energy and RMS force=    -4121.467451        0.7204209100E-01 after     56 steps, step:  0.11081E-03
 mylbfgs> Energy and RMS force=    -4121.467496        0.7808542375E-01 after     57 steps, step:  0.34842E-03
 mylbfgs> Energy and RMS force=    -4121.467429        0.2522344754     after     58 steps, step:  0.27931E-03
 mylbfgs> Energy and RMS force=    -4121.467507        0.2565004593E-01 after     59 steps, step:  0.16334E-03
 mylbfgs> Energy and RMS force=    -4121.467509        0.1972875771E-01 after     60 steps, step:  0.15660E-04
 mylbfgs> Energy and RMS force=    -4121.467514        0.3346453150E-01 after     61 steps, step:  0.58470E-04
 mylbfgs> Energy and RMS force=    -4121.467518        0.3921257404E-01 after     62 steps, step:  0.59121E-04
 mylbfgs> Energy and RMS force=    -4121.467522        0.5118482223E-01 after     63 steps, step:  0.14781E-03
 mylbfgs> Energy and RMS force=    -4121.467527        0.2026926752E-01 after     64 steps, step:  0.46386E-04
 mylbfgs> Energy and RMS force=    -4121.467529        0.2086808081E-01 after     65 steps, step:  0.25100E-04
 mylbfgs> Energy and RMS force=    -4121.467531        0.2621989831E-01 after     66 steps, step:  0.40473E-04
 mylbfgs> Energy and RMS force=    -4121.467534        0.2397797976E-01 after     67 steps, step:  0.66260E-04
 mylbfgs> Energy and RMS force=    -4121.467535        0.4290606013E-01 after     68 steps, step:  0.91434E-04
 mylbfgs> Energy and RMS force=    -4121.467537        0.8596072792E-02 after     69 steps, step:  0.21909E-04
 mylbfgs> Energy and RMS force=    -4121.467537        0.7512150000E-02 after     70 steps, step:  0.88458E-05
 mylbfgs> Energy and RMS force=    -4121.467537        0.1003108978E-01 after     71 steps, step:  0.12740E-04
 mylbfgs> Energy and RMS force=    -4121.467538        0.1110518547E-01 after     72 steps, step:  0.24557E-04
 mylbfgs> Energy and RMS force=    -4121.467539        0.1720487442E-01 after     73 steps, step:  0.57197E-04
 mylbfgs> Energy and RMS force=    -4121.467540        0.8368604049E-02 after     74 steps, step:  0.54570E-04
 mylbfgs> Energy and RMS force=    -4121.467540        0.4557130428E-02 after     75 steps, step:  0.89425E-05
 mylbfgs> Energy and RMS force=    -4121.467540        0.4782608719E-02 after     76 steps, step:  0.99364E-05
 mylbfgs> Energy and RMS force=    -4121.467540        0.4041371057E-02 after     77 steps, step:  0.91182E-05
 mylbfgs> Energy and RMS force=    -4121.467540        0.3081133246E-02 after     78 steps, step:  0.13914E-04
 mylbfgs> Energy and RMS force=    -4121.467540        0.2743717216E-02 after     79 steps, step:  0.11341E-04
 mylbfgs> Energy and RMS force=    -4121.467541        0.2593253650E-02 after     80 steps, step:  0.16061E-04
 mylbfgs> Energy and RMS force=    -4121.467541        0.4182823255E-02 after     81 steps, step:  0.17985E-04
 mylbfgs> Energy and RMS force=    -4121.467541        0.1918802937E-02 after     82 steps, step:  0.11549E-04
 mylbfgs> Energy and RMS force=    -4121.467541        0.1445609266E-02 after     83 steps, step:  0.59426E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.1516169106E-02 after     84 steps, step:  0.39215E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.1084784375E-02 after     85 steps, step:  0.52076E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.9356931823E-03 after     86 steps, step:  0.37688E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.8999085965E-03 after     87 steps, step:  0.39431E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.8744684205E-03 after     88 steps, step:  0.38629E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.6037690575E-03 after     89 steps, step:  0.27822E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.4454074849E-03 after     90 steps, step:  0.90176E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.4476066916E-03 after     91 steps, step:  0.13979E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.4239264890E-03 after     92 steps, step:  0.21769E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.8928431760E-03 after     93 steps, step:  0.32610E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.3086639487E-03 after     94 steps, step:  0.13556E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.2368605392E-03 after     95 steps, step:  0.75706E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.2225089220E-03 after     96 steps, step:  0.48516E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.2466492726E-03 after     97 steps, step:  0.11857E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.3602304807E-03 after     98 steps, step:  0.21378E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.2001751482E-03 after     99 steps, step:  0.11001E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.1376075984E-03 after    100 steps, step:  0.98217E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.1200221385E-03 after    101 steps, step:  0.75666E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.1234524913E-03 after    102 steps, step:  0.85450E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.8434971916E-04 after    103 steps, step:  0.44764E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.8985951627E-04 after    104 steps, step:  0.37047E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.9152842453E-04 after    105 steps, step:  0.74171E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.2061129602E-03 after    106 steps, step:  0.12112E-05
 mylbfgs> Energy and RMS force=    -4121.467541        0.5054271734E-04 after    107 steps, step:  0.40844E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.3953256128E-04 after    108 steps, step:  0.13176E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.4523353010E-04 after    109 steps, step:  0.23198E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.6071167449E-04 after    110 steps, step:  0.42825E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.3267950762E-04 after    111 steps, step:  0.39939E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.1782926952E-04 after    112 steps, step:  0.91078E-07
 mylbfgs> Energy and RMS force=    -4121.467541        0.1899962677E-04 after    113 steps, step:  0.48052E-07
 mylbfgs> Energy and RMS force=    -4121.467541        0.1823939087E-04 after    114 steps, step:  0.10460E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.3121370642E-04 after    115 steps, step:  0.18851E-06
 mylbfgs> Energy and RMS force=    -4121.467541        0.6818633855E-05 after    116 steps, step:  0.47498E-07
 mylbfgs> Energy and RMS force=    -4121.467541        0.5386599346E-05 after    117 steps, step:  0.11990E-07
 mylbfgs> Energy and RMS force=    -4121.467541        0.4357052050E-05 after    118 steps, step:  0.15693E-07
 mylbfgs> Energy and RMS force=    -4121.467541        0.4256540465E-05 after    119 steps, step:  0.34937E-07
 mylbfgs> Energy and RMS force=    -4121.467541        0.6106049413E-05 after    120 steps, step:  0.30547E-07
 mylbfgs> Energy and RMS force=    -4121.467541        0.3016480060E-05 after    121 steps, step:  0.16542E-07
 mylbfgs> Energy and RMS force=    -4121.467541        0.1792489117E-05 after    122 steps, step:  0.36016E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.1561833339E-05 after    123 steps, step:  0.27013E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.1911203887E-05 after    124 steps, step:  0.69991E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.2001254460E-05 after    125 steps, step:  0.94615E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.1207483800E-05 after    126 steps, step:  0.11350E-07
 mylbfgs> Energy and RMS force=    -4121.467541        0.8100852101E-06 after    127 steps, step:  0.61224E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.5202986426E-06 after    128 steps, step:  0.24334E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.4057466181E-06 after    129 steps, step:  0.98279E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.1905021768E-06 after    130 steps, step:  0.14105E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.1533685373E-06 after    131 steps, step:  0.86747E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.2030527525E-06 after    132 steps, step:  0.90072E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.2237059724E-06 after    133 steps, step:  0.12022E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.1786448543E-06 after    134 steps, step:  0.18677E-08
 mylbfgs> Energy and RMS force=    -4121.467541        0.2338820820E-06 after    135 steps, step:  0.91945E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.4283722184E-07 after    136 steps, step:  0.29528E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.3388867752E-07 after    137 steps, step:  0.10978E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.3239852370E-07 after    138 steps, step:  0.92003E-10
 mylbfgs> Energy and RMS force=    -4121.467541        0.3503777849E-07 after    139 steps, step:  0.18059E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.2089673591E-07 after    140 steps, step:  0.20913E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.1951622482E-07 after    141 steps, step:  0.14180E-09
 mylbfgs> Energy and RMS force=    -4121.467541        0.5850152729E-08 after    142 steps, step:  0.25196E-10
 mylbfgs> Diagonal inverse Hessian elements are now         0.0001450456
 mylbfgs> Final energy is   -4121.4675407946488    
 Minus side of path:                     143 steps. Energy=    -4121.467541       time=       0.61
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4120.9884140 0.23909E-01    -4120.9645051 0.50304        -4121.4675408   0.045   0.043   6.126   3.918
 minpermdist> initial energy for structure A=                 -4121.467540794648812 RMS=        0.000000005850153
 minpermdist> initial energy for structure B=                 -4121.467540794647903 RMS=        0.000000000027867
 minpermdist> Initial distance before standard orientation=    0.1150429911E-09
 minpermdist> final   energy for structure A=                 -4121.467540794648812 RMS=        0.000000005852182
 minpermdist> final   energy for structure B=                 -4121.467540794647903 RMS=        0.000000000027867
        *NEW* (Placed in 3)                                     Known (#1)
 minpermdist> initial energy for structure A=                 -4120.988414035550704 RMS=        0.000000006032651
 minpermdist> initial energy for structure B=                 -4121.467540794647903 RMS=        0.000000000027867
 minpermdist> Initial distance before standard orientation=    0.4338078324E-01
 minpermdist> final   energy for structure A=                 -4120.988414035551614 RMS=        0.000000006042554
 minpermdist> final   energy for structure B=                 -4121.467540794647903 RMS=        0.000000000027867
 addnewmin> distance from MINPERMDIST/NEWMINDIST=    0.4338078324E-01 for      1 and      3
 addnewmin> Distance between minima     0.043381 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4120.988414    
 minpermdist> initial energy for structure A=                 -4120.988414035551614 RMS=        0.000000006042554
 minpermdist> initial energy for structure B=                 -4119.918652597032633 RMS=        0.000000008720547
 minpermdist> Initial distance before standard orientation=    0.7076324910E-01
 minpermdist> final   energy for structure A=                 -4120.988414035552523 RMS=        0.000000006017110
 minpermdist> final   energy for structure B=                 -4119.918652597032633 RMS=        0.000000008720547
 addnewmin> distance from MINPERMDIST/NEWMINDIST=    0.7076324910E-01 for      2 and      3
 addnewmin> Distance between minima     0.070763 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4120.988414    
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 bfgsts> resetting maximum step sizes to     0.1000000000    
 
 bfgsts> Stepping away from saddle along softest mode + direction
 -------------------------------------------------------------------------------
 Vector      Gradient        Secder       Step          Max step    Trust ratio
 -------------------------------------------------------------------------------
    1    0.000000E+00   -0.369915E+04  0.100000E-01 0.909091E-01    0.100000E+01
 -------------------------------------------------------------------------------
 golden> golden a, b, c, d=     0.000000000        0.1000000000E-01    0.3819660113E-02    0.6180339887E-02 initially
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.81099591561        -4119.84306126510       -0.569656538000345E-01
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.84306126513        -4119.86098086623       -0.748852549377261E-01
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.86098086624        -4119.86766827217       -0.815726608752811E-01
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.86766827217        -4119.86892391327       -0.828283019718583E-01
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.86892391327        -4119.86826297015       -0.828283019709488E-01
 path> golden section + pushoff, energy, delta, step:     -4119.86892391327       -0.828283019709488E-01    0.899186938179785E-02
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.868892         6.992869552     after      0 steps
 energy increase:    -4119.86889220110     to     -4041.01041458425     decreasing step to  0.10000000E-01
 energy increase:    -4119.86889220110     to     -4114.51834299136     decreasing step to  0.10000000E-02
 energy increase:    -4119.86889220110     to     -4119.85421272765     decreasing step to  0.10000000E-03
 mylbfgs> Energy and RMS force=    -4119.874079         5.259201613     after      1 steps, step:  0.10000E-03
 mylbfgs> Energy and RMS force=    -4119.882498         1.879723166     after      2 steps, step:  0.34619E-03
 mylbfgs> Energy and RMS force=    -4119.884373         1.997930167     after      3 steps, step:  0.14782E-03
 mylbfgs> Energy and RMS force=    -4119.893313         2.491041419     after      4 steps, step:  0.10460E-02
 mylbfgs> Energy and RMS force=    -4119.900242         2.322647707     after      5 steps, step:  0.99147E-03
 energy increase:    -4119.90024195541     to     -4119.88107706406     decreasing step to  0.31188265E-03
 mylbfgs> Energy and RMS force=    -4119.902293         1.966754568     after      6 steps, step:  0.31188E-03
 mylbfgs> Energy and RMS force=    -4119.906871         1.066090326     after      7 steps, step:  0.16365E-02
 mylbfgs> Energy and RMS force=    -4119.907957         1.066357259     after      8 steps, step:  0.33866E-03
 mylbfgs> Energy and RMS force=    -4119.908751        0.5883731096     after      9 steps, step:  0.26004E-03
 mylbfgs> Energy and RMS force=    -4119.909566        0.6297957932     after     10 steps, step:  0.31334E-03
 mylbfgs> Energy and RMS force=    -4119.910554         2.159271303     after     11 steps, step:  0.10988E-02
 mylbfgs> Energy and RMS force=    -4119.912005        0.6681867155     after     12 steps, step:  0.54860E-03
 mylbfgs> Energy and RMS force=    -4119.912350        0.4704232315     after     13 steps, step:  0.11321E-03
 mylbfgs> Energy and RMS force=    -4119.912919        0.4589696488     after     14 steps, step:  0.32107E-03
 mylbfgs> Energy and RMS force=    -4119.913344         1.261847269     after     15 steps, step:  0.68083E-03
 mylbfgs> Energy and RMS force=    -4119.914022        0.5924387625     after     16 steps, step:  0.27521E-03
 mylbfgs> Energy and RMS force=    -4119.914528        0.5062360784     after     17 steps, step:  0.36135E-03
 mylbfgs> Energy and RMS force=    -4119.914967        0.4924428365     after     18 steps, step:  0.41322E-03
 mylbfgs> Energy and RMS force=    -4119.915612        0.6371440991     after     19 steps, step:  0.68608E-03
 mylbfgs> Energy and RMS force=    -4119.915081         1.957703695     after     20 steps, step:  0.10992E-02
 mylbfgs> Energy and RMS force=    -4119.916111        0.3142468081     after     21 steps, step:  0.50636E-03
 mylbfgs> Energy and RMS force=    -4119.916189        0.2796391804     after     22 steps, step:  0.56520E-04
 mylbfgs> Energy and RMS force=    -4119.916461        0.2949290031     after     23 steps, step:  0.24517E-03
 mylbfgs> Energy and RMS force=    -4119.916739        0.2809249935     after     24 steps, step:  0.38249E-03
 mylbfgs> Energy and RMS force=    -4119.916917        0.6836113308     after     25 steps, step:  0.78840E-03
 mylbfgs> Energy and RMS force=    -4119.917223        0.3212690095     after     26 steps, step:  0.30293E-03
 mylbfgs> Energy and RMS force=    -4119.917404        0.2440649906     after     27 steps, step:  0.16511E-03
 mylbfgs> Energy and RMS force=    -4119.917657        0.3055768243     after     28 steps, step:  0.48922E-03
 mylbfgs> Energy and RMS force=    -4119.917753        0.6485689817     after     29 steps, step:  0.70617E-03
 mylbfgs> Energy and RMS force=    -4119.917955        0.2380862211     after     30 steps, step:  0.77917E-04
 mylbfgs> Energy and RMS force=    -4119.918040        0.1472049570     after     31 steps, step:  0.12135E-03
 mylbfgs> Energy and RMS force=    -4119.918115        0.1897229331     after     32 steps, step:  0.19367E-03
 mylbfgs> Energy and RMS force=    -4119.918216        0.1733921596     after     33 steps, step:  0.28479E-03
 mylbfgs> Energy and RMS force=    -4119.918213        0.5008031633     after     34 steps, step:  0.44912E-03
 mylbfgs> Energy and RMS force=    -4119.918331        0.1264407150     after     35 steps, step:  0.55783E-04
 mylbfgs> Energy and RMS force=    -4119.918363        0.9613116592E-01 after     36 steps, step:  0.48632E-04
 mylbfgs> Energy and RMS force=    -4119.918420        0.1450965235     after     37 steps, step:  0.17863E-03
 mylbfgs> Energy and RMS force=    -4119.918474        0.1298637050     after     38 steps, step:  0.23286E-03
 mylbfgs> Energy and RMS force=    -4119.918386        0.5835537748     after     39 steps, step:  0.44883E-03
 mylbfgs> Energy and RMS force=    -4119.918533        0.8194935826E-01 after     40 steps, step:  0.10379E-03
 mylbfgs> Energy and RMS force=    -4119.918542        0.5895101715E-01 after     41 steps, step:  0.21894E-04
 mylbfgs> Energy and RMS force=    -4119.918562        0.6584329810E-01 after     42 steps, step:  0.10441E-03
 mylbfgs> Energy and RMS force=    -4119.918579        0.6672217776E-01 after     43 steps, step:  0.10323E-03
 mylbfgs> Energy and RMS force=    -4119.918577        0.1851722038     after     44 steps, step:  0.27013E-03
 mylbfgs> Energy and RMS force=    -4119.918599        0.3558464598E-01 after     45 steps, step:  0.86790E-04
 mylbfgs> Energy and RMS force=    -4119.918601        0.3023446202E-01 after     46 steps, step:  0.17604E-04
 mylbfgs> Energy and RMS force=    -4119.918608        0.4584572961E-01 after     47 steps, step:  0.52860E-04
 mylbfgs> Energy and RMS force=    -4119.918613        0.7766956837E-01 after     48 steps, step:  0.86972E-04
 mylbfgs> Energy and RMS force=    -4119.918618        0.3920960272E-01 after     49 steps, step:  0.43020E-04
 mylbfgs> Energy and RMS force=    -4119.918623        0.2732507837E-01 after     50 steps, step:  0.77330E-04
 mylbfgs> Energy and RMS force=    -4119.918626        0.2642595096E-01 after     51 steps, step:  0.38136E-04
 mylbfgs> Energy and RMS force=    -4119.918631        0.2274987394E-01 after     52 steps, step:  0.83742E-04
 mylbfgs> Energy and RMS force=    -4119.918635        0.3908388953E-01 after     53 steps, step:  0.12606E-03
 mylbfgs> Energy and RMS force=    -4119.918639        0.1886414177E-01 after     54 steps, step:  0.74735E-04
 mylbfgs> Energy and RMS force=    -4119.918641        0.1308322967E-01 after     55 steps, step:  0.20979E-04
 mylbfgs> Energy and RMS force=    -4119.918642        0.1524611502E-01 after     56 steps, step:  0.38988E-04
 mylbfgs> Energy and RMS force=    -4119.918643        0.2694401282E-01 after     57 steps, step:  0.49173E-04
 mylbfgs> Energy and RMS force=    -4119.918645        0.1534484047E-01 after     58 steps, step:  0.28378E-04
 mylbfgs> Energy and RMS force=    -4119.918646        0.1032661484E-01 after     59 steps, step:  0.53976E-04
 mylbfgs> Energy and RMS force=    -4119.918647        0.1105546740E-01 after     60 steps, step:  0.24024E-04
 mylbfgs> Energy and RMS force=    -4119.918647        0.1017529197E-01 after     61 steps, step:  0.43184E-04
 mylbfgs> Energy and RMS force=    -4119.918648        0.9755948902E-02 after     62 steps, step:  0.21719E-04
 mylbfgs> Energy and RMS force=    -4119.918649        0.1063226236E-01 after     63 steps, step:  0.38890E-04
 mylbfgs> Energy and RMS force=    -4119.918650        0.1614336765E-01 after     64 steps, step:  0.60797E-04
 mylbfgs> Energy and RMS force=    -4119.918650        0.7796512487E-02 after     65 steps, step:  0.27590E-04
 mylbfgs> Energy and RMS force=    -4119.918650        0.4936429508E-02 after     66 steps, step:  0.10331E-04
 mylbfgs> Energy and RMS force=    -4119.918651        0.4890515755E-02 after     67 steps, step:  0.10076E-04
 mylbfgs> Energy and RMS force=    -4119.918651        0.6032887726E-02 after     68 steps, step:  0.21416E-04
 mylbfgs> Energy and RMS force=    -4119.918651        0.7685358204E-02 after     69 steps, step:  0.33159E-04
 mylbfgs> Energy and RMS force=    -4119.918652        0.5157599381E-02 after     70 steps, step:  0.47000E-04
 mylbfgs> Energy and RMS force=    -4119.918652        0.3992723517E-02 after     71 steps, step:  0.19961E-04
 mylbfgs> Energy and RMS force=    -4119.918652        0.4170339200E-02 after     72 steps, step:  0.15742E-04
 mylbfgs> Energy and RMS force=    -4119.918652        0.4169944290E-02 after     73 steps, step:  0.18213E-04
 mylbfgs> Energy and RMS force=    -4119.918652        0.4088558119E-02 after     74 steps, step:  0.16047E-04
 mylbfgs> Energy and RMS force=    -4119.918652        0.2389898811E-02 after     75 steps, step:  0.36781E-05
 mylbfgs> Energy and RMS force=    -4119.918652        0.2160049306E-02 after     76 steps, step:  0.44079E-05
 mylbfgs> Energy and RMS force=    -4119.918652        0.2522845445E-02 after     77 steps, step:  0.95947E-05
 mylbfgs> Energy and RMS force=    -4119.918652        0.2276783513E-02 after     78 steps, step:  0.14526E-04
 mylbfgs> Energy and RMS force=    -4119.918653        0.2927292785E-02 after     79 steps, step:  0.16801E-04
 mylbfgs> Energy and RMS force=    -4119.918653        0.1731906210E-02 after     80 steps, step:  0.91722E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.8715137706E-03 after     81 steps, step:  0.28394E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.8206748380E-03 after     82 steps, step:  0.19909E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.1018600671E-02 after     83 steps, step:  0.36053E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.1038868246E-02 after     84 steps, step:  0.72289E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.2006952227E-02 after     85 steps, step:  0.97924E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.4481398074E-03 after     86 steps, step:  0.45708E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.2885146253E-03 after     87 steps, step:  0.10673E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.3041557086E-03 after     88 steps, step:  0.94358E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.5111522311E-03 after     89 steps, step:  0.19965E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.2729657278E-03 after     90 steps, step:  0.19709E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.1687781792E-03 after     91 steps, step:  0.14287E-05
 mylbfgs> Energy and RMS force=    -4119.918653        0.1562014535E-03 after     92 steps, step:  0.89822E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.2157536200E-03 after     93 steps, step:  0.81643E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.1089381001E-03 after     94 steps, step:  0.47349E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.1054861860E-03 after     95 steps, step:  0.44006E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.1296466710E-03 after     96 steps, step:  0.45090E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.9750710710E-04 after     97 steps, step:  0.69868E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.7241785878E-04 after     98 steps, step:  0.27017E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.6350385420E-04 after     99 steps, step:  0.17089E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.6480513682E-04 after    100 steps, step:  0.21563E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.5246869593E-04 after    101 steps, step:  0.46964E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.8526466560E-04 after    102 steps, step:  0.45328E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.1984684896E-04 after    103 steps, step:  0.19743E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.1436029934E-04 after    104 steps, step:  0.48363E-07
 mylbfgs> Energy and RMS force=    -4119.918653        0.1488116823E-04 after    105 steps, step:  0.61406E-07
 mylbfgs> Energy and RMS force=    -4119.918653        0.1927037104E-04 after    106 steps, step:  0.10901E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.9673342856E-05 after    107 steps, step:  0.10570E-06
 mylbfgs> Energy and RMS force=    -4119.918653        0.7750237140E-05 after    108 steps, step:  0.47496E-07
 mylbfgs> Energy and RMS force=    -4119.918653        0.7333473234E-05 after    109 steps, step:  0.48641E-07
 mylbfgs> Energy and RMS force=    -4119.918653        0.1034244701E-04 after    110 steps, step:  0.53500E-07
 mylbfgs> Energy and RMS force=    -4119.918653        0.3815187086E-05 after    111 steps, step:  0.25909E-07
 mylbfgs> Energy and RMS force=    -4119.918653        0.3302284353E-05 after    112 steps, step:  0.13723E-07
 mylbfgs> Energy and RMS force=    -4119.918653        0.2922527309E-05 after    113 steps, step:  0.13257E-07
 mylbfgs> Energy and RMS force=    -4119.918653        0.2999100121E-05 after    114 steps, step:  0.21269E-07
 mylbfgs> Energy and RMS force=    -4119.918653        0.1887322395E-05 after    115 steps, step:  0.37106E-08
 mylbfgs> Energy and RMS force=    -4119.918653        0.9414686447E-06 after    116 steps, step:  0.93414E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.1017573367E-05 after    117 steps, step:  0.16717E-08
 mylbfgs> Energy and RMS force=    -4119.918653        0.1658577173E-05 after    118 steps, step:  0.21112E-08
 mylbfgs> Energy and RMS force=    -4119.918653        0.1827642615E-05 after    119 steps, step:  0.39855E-08
 mylbfgs> Energy and RMS force=    -4119.918653        0.1526878377E-05 after    120 steps, step:  0.60205E-08
 mylbfgs> Energy and RMS force=    -4119.918653        0.9552577388E-06 after    121 steps, step:  0.55908E-08
 mylbfgs> Energy and RMS force=    -4119.918653        0.2521118303E-06 after    122 steps, step:  0.13594E-08
 mylbfgs> Energy and RMS force=    -4119.918653        0.2134844331E-06 after    123 steps, step:  0.49029E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.3845285963E-06 after    124 steps, step:  0.69145E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.4639620902E-06 after    125 steps, step:  0.92621E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.3014134695E-06 after    126 steps, step:  0.12640E-08
 mylbfgs> Energy and RMS force=    -4119.918653        0.5624594969E-07 after    127 steps, step:  0.67542E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.5188701743E-07 after    128 steps, step:  0.14075E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.6449512129E-07 after    129 steps, step:  0.73684E-10
 mylbfgs> Energy and RMS force=    -4119.918653        0.6049668135E-07 after    130 steps, step:  0.10780E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.4043940881E-07 after    131 steps, step:  0.21841E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.2866717063E-07 after    132 steps, step:  0.27759E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.3167349446E-07 after    133 steps, step:  0.16617E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.2272336350E-07 after    134 steps, step:  0.11037E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.1611740691E-07 after    135 steps, step:  0.10757E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.1751428563E-07 after    136 steps, step:  0.11125E-09
 mylbfgs> Energy and RMS force=    -4119.918653        0.1911049599E-07 after    137 steps, step:  0.62643E-10
 mylbfgs> Energy and RMS force=    -4119.918653        0.8662048996E-08 after    138 steps, step:  0.55256E-10
 mylbfgs> Diagonal inverse Hessian elements are now         0.0004681974
 mylbfgs> Final energy is   -4119.9186525970363    
 Plus  side of path:                     139 steps. Energy=    -4119.918653       time=       0.63
 golden> golden a, b, c, d=     0.000000000       -0.1000000000E-01   -0.3819660113E-02   -0.6180339887E-02 initially
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.81321880904        -4119.85604880708       -0.699531957834552E-01
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.85604880713        -4119.89151691415       -0.105421302853756    
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.89151691418        -4119.91657003364       -0.130474422339830    
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.91657003366        -4119.93316892365       -0.147073312353314    
 in golden calling potential
 golden> energy at ts, C and D and diff=    -4119.78609561130        -4119.93316892367        -4119.94383279966       -0.157737188363171    
 path> golden section - pushoff, energy, delta, step:     -4119.94383279966       -0.157737188363171       -0.954915028160108E-02
 mylbfgs> Resetting LBFGS minimiser
 mylbfgs> Energy and RMS force=    -4119.947189         5.256888024     after      0 steps
 energy increase:    -4119.94718884094     to     -4040.27541094471     decreasing step to  0.10000000E-01
 energy increase:    -4119.94718884094     to     -4117.39060616211     decreasing step to  0.10000000E-02
 mylbfgs> Energy and RMS force=    -4119.958459         9.559378471     after      1 steps, step:  0.10000E-02
 mylbfgs> Energy and RMS force=    -4119.979651         6.373204520     after      2 steps, step:  0.33596E-03
 mylbfgs> Energy and RMS force=    -4120.079574         8.382372910     after      3 steps, step:  0.27550E-02
 mylbfgs> Energy and RMS force=    -4120.216600         38.72291719     after      4 steps, step:  0.12606E-01
 mylbfgs> Energy and RMS force=    -4120.376221         19.03681512     after      5 steps, step:  0.44399E-02
 mylbfgs> Energy and RMS force=    -4120.534733         10.63381041     after      6 steps, step:  0.29257E-02
 mylbfgs> Energy and RMS force=    -4120.615423         5.238520212     after      7 steps, step:  0.62974E-02
 mylbfgs> Energy and RMS force=    -4120.650573         5.503190544     after      8 steps, step:  0.19090E-02
 mylbfgs> Energy and RMS force=    -4120.656032         8.339176151     after      9 steps, step:  0.15472E-02
 mylbfgs> Energy and RMS force=    -4120.680745         3.020446360     after     10 steps, step:  0.97103E-03
 mylbfgs> Energy and RMS force=    -4120.700806         3.365701726     after     11 steps, step:  0.17553E-02
 mylbfgs> Energy and RMS force=    -4120.727000         4.722497322     after     12 steps, step:  0.28217E-02
 mylbfgs> Energy and RMS force=    -4120.789671         6.519401286     after     13 steps, step:  0.59879E-02
 energy increase:    -4120.78967149540     to     -4120.68201539308     decreasing step to  0.12055230E-02
 mylbfgs> Energy and RMS force=    -4120.802360         6.159886177     after     14 steps, step:  0.12055E-02
 mylbfgs> Energy and RMS force=    -4120.851988         3.951064832     after     15 steps, step:  0.71232E-02
 mylbfgs> Energy and RMS force=    -4120.883196         3.023990707     after     16 steps, step:  0.36768E-02
 mylbfgs> Energy and RMS force=    -4120.891358         9.115975251     after     17 steps, step:  0.57198E-02
 mylbfgs> Energy and RMS force=    -4120.913247         2.356340002     after     18 steps, step:  0.14529E-02
 mylbfgs> Energy and RMS force=    -4120.915911         1.818827108     after     19 steps, step:  0.44805E-03
 mylbfgs> Energy and RMS force=    -4120.924573         2.323070963     after     20 steps, step:  0.94199E-03
 mylbfgs> Energy and RMS force=    -4120.931984         2.964589535     after     21 steps, step:  0.17419E-02
 mylbfgs> Energy and RMS force=    -4120.934248         5.379812489     after     22 steps, step:  0.30677E-02
 mylbfgs> Energy and RMS force=    -4120.942590         1.757466615     after     23 steps, step:  0.79737E-03
 mylbfgs> Energy and RMS force=    -4120.945398         1.416992775     after     24 steps, step:  0.49403E-03
 mylbfgs> Energy and RMS force=    -4120.949468         2.130100460     after     25 steps, step:  0.10107E-02
 mylbfgs> Energy and RMS force=    -4120.953858         2.207391256     after     26 steps, step:  0.12906E-02
 energy increase:    -4120.95385801230     to     -4120.95284859066     decreasing step to  0.23215784E-03
 mylbfgs> Energy and RMS force=    -4120.954749         2.039957072     after     27 steps, step:  0.23216E-03
 mylbfgs> Energy and RMS force=    -4120.958861         1.091922705     after     28 steps, step:  0.15904E-02
 mylbfgs> Energy and RMS force=    -4120.960897        0.9924344635     after     29 steps, step:  0.60716E-03
 mylbfgs> Energy and RMS force=    -4120.964987         1.378346156     after     30 steps, step:  0.14814E-02
 mylbfgs> Energy and RMS force=    -4120.968218         1.470172451     after     31 steps, step:  0.13419E-02
 energy increase:    -4120.96821820245     to     -4120.96414364270     decreasing step to  0.37384403E-03
 mylbfgs> Energy and RMS force=    -4120.969209         1.297766739     after     32 steps, step:  0.37384E-03
 mylbfgs> Energy and RMS force=    -4120.973070        0.7635760643     after     33 steps, step:  0.22160E-02
 mylbfgs> Energy and RMS force=    -4120.974926        0.8969732833     after     34 steps, step:  0.84653E-03
 mylbfgs> Energy and RMS force=    -4120.977485         1.118729516     after     35 steps, step:  0.20746E-02
 mylbfgs> Energy and RMS force=    -4120.978583        0.8500885607     after     36 steps, step:  0.40064E-03
 mylbfgs> Energy and RMS force=    -4120.979195        0.5873296045     after     37 steps, step:  0.19351E-03
 mylbfgs> Energy and RMS force=    -4120.980014        0.6201376161     after     38 steps, step:  0.51331E-03
 mylbfgs> Energy and RMS force=    -4120.980798        0.7212499642     after     39 steps, step:  0.70152E-03
 mylbfgs> Energy and RMS force=    -4120.982332        0.7760849769     after     40 steps, step:  0.14534E-02
 mylbfgs> Energy and RMS force=    -4120.983041         1.368189478     after     41 steps, step:  0.20823E-02
 mylbfgs> Energy and RMS force=    -4120.984208        0.4543437848     after     42 steps, step:  0.23843E-03
 mylbfgs> Energy and RMS force=    -4120.984642        0.3561286743     after     43 steps, step:  0.24417E-03
 mylbfgs> Energy and RMS force=    -4120.985040        0.4064667195     after     44 steps, step:  0.35550E-03
 mylbfgs> Energy and RMS force=    -4120.985739        0.4523837538     after     45 steps, step:  0.74338E-03
 mylbfgs> Energy and RMS force=    -4120.986198        0.8560938886     after     46 steps, step:  0.18324E-02
 mylbfgs> Energy and RMS force=    -4120.986865        0.3043532014     after     47 steps, step:  0.24177E-03
 mylbfgs> Energy and RMS force=    -4120.987119        0.2887957600     after     48 steps, step:  0.18149E-03
 mylbfgs> Energy and RMS force=    -4120.987449        0.3154462830     after     49 steps, step:  0.52712E-03
 mylbfgs> Energy and RMS force=    -4120.987278        0.8511681246     after     50 steps, step:  0.69671E-03
 mylbfgs> Energy and RMS force=    -4120.987697        0.1570679596     after     51 steps, step:  0.22010E-03
 mylbfgs> Energy and RMS force=    -4120.987738        0.1237656900     after     52 steps, step:  0.59515E-04
 mylbfgs> Energy and RMS force=    -4120.987832        0.1528444157     after     53 steps, step:  0.21691E-03
 mylbfgs> Energy and RMS force=    -4120.987908        0.2527608260     after     54 steps, step:  0.26512E-03
 mylbfgs> Energy and RMS force=    -4120.987985        0.1241968998     after     55 steps, step:  0.24620E-03
 mylbfgs> Energy and RMS force=    -4120.988022        0.8498118546E-01 after     56 steps, step:  0.84161E-04
 mylbfgs> Energy and RMS force=    -4120.988063        0.9898083048E-01 after     57 steps, step:  0.12213E-03
 mylbfgs> Energy and RMS force=    -4120.988113        0.1099451632     after     58 steps, step:  0.18769E-03
 mylbfgs> Energy and RMS force=    -4120.988184        0.1153936742     after     59 steps, step:  0.32825E-03
 mylbfgs> Energy and RMS force=    -4120.988142        0.3481475682     after     60 steps, step:  0.60498E-03
 mylbfgs> Energy and RMS force=    -4120.988255        0.6443199543E-01 after     61 steps, step:  0.20445E-03
 mylbfgs> Energy and RMS force=    -4120.988270        0.5792196714E-01 after     62 steps, step:  0.44432E-04
 mylbfgs> Energy and RMS force=    -4120.988303        0.5789261021E-01 after     63 steps, step:  0.19841E-03
 mylbfgs> Energy and RMS force=    -4120.988327        0.4984325555E-01 after     64 steps, step:  0.20786E-03
 mylbfgs> Energy and RMS force=    -4120.988323        0.1355770836     after     65 steps, step:  0.27574E-03
 mylbfgs> Energy and RMS force=    -4120.988343        0.3680156016E-01 after     66 steps, step:  0.80827E-04
 mylbfgs> Energy and RMS force=    -4120.988347        0.3020544430E-01 after     67 steps, step:  0.21762E-04
 mylbfgs> Energy and RMS force=    -4120.988362        0.4293876456E-01 after     68 steps, step:  0.14133E-03
 mylbfgs> Energy and RMS force=    -4120.988374        0.4134014902E-01 after     69 steps, step:  0.15270E-03
 mylbfgs> Energy and RMS force=    -4120.988381        0.9353488807E-01 after     70 steps, step:  0.29872E-03
 mylbfgs> Energy and RMS force=    -4120.988393        0.2070625017E-01 after     71 steps, step:  0.85724E-04
 mylbfgs> Energy and RMS force=    -4120.988394        0.1383311094E-01 after     72 steps, step:  0.39505E-04
 mylbfgs> Energy and RMS force=    -4120.988396        0.1381959732E-01 after     73 steps, step:  0.34637E-04
 mylbfgs> Energy and RMS force=    -4120.988399        0.2069628178E-01 after     74 steps, step:  0.72259E-04
 mylbfgs> Energy and RMS force=    -4120.988402        0.2128157337E-01 after     75 steps, step:  0.91595E-04
 mylbfgs> Energy and RMS force=    -4120.988404        0.1296343736E-01 after     76 steps, step:  0.58993E-04
 mylbfgs> Energy and RMS force=    -4120.988406        0.1340474608E-01 after     77 steps, step:  0.70191E-04
 mylbfgs> Energy and RMS force=    -4120.988408        0.1535491064E-01 after     78 steps, step:  0.53386E-04
 mylbfgs> Energy and RMS force=    -4120.988409        0.1093232323E-01 after     79 steps, step:  0.79535E-04
 mylbfgs> Energy and RMS force=    -4120.988410        0.9988189272E-02 after     80 steps, step:  0.24164E-04
 mylbfgs> Energy and RMS force=    -4120.988410        0.7915739477E-02 after     81 steps, step:  0.14660E-04
 mylbfgs> Energy and RMS force=    -4120.988411        0.7841703982E-02 after     82 steps, step:  0.34974E-04
 mylbfgs> Energy and RMS force=    -4120.988412        0.1367632474E-01 after     83 steps, step:  0.53411E-04
 mylbfgs> Energy and RMS force=    -4120.988412        0.7496715730E-02 after     84 steps, step:  0.25482E-04
 mylbfgs> Energy and RMS force=    -4120.988413        0.4101178162E-02 after     85 steps, step:  0.31515E-04
 mylbfgs> Energy and RMS force=    -4120.988413        0.3899402456E-02 after     86 steps, step:  0.13114E-04
 mylbfgs> Energy and RMS force=    -4120.988413        0.4418035050E-02 after     87 steps, step:  0.20783E-04
 mylbfgs> Energy and RMS force=    -4120.988413        0.4584278064E-02 after     88 steps, step:  0.19255E-04
 mylbfgs> Energy and RMS force=    -4120.988413        0.3980681956E-02 after     89 steps, step:  0.21790E-04
 mylbfgs> Energy and RMS force=    -4120.988414        0.4937577429E-02 after     90 steps, step:  0.27065E-04
 mylbfgs> Energy and RMS force=    -4120.988414        0.4213358113E-02 after     91 steps, step:  0.28163E-04
 mylbfgs> Energy and RMS force=    -4120.988414        0.2123926185E-02 after     92 steps, step:  0.61479E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.2066839556E-02 after     93 steps, step:  0.35132E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.1395136161E-02 after     94 steps, step:  0.73857E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.1517613450E-02 after     95 steps, step:  0.12529E-04
 mylbfgs> Energy and RMS force=    -4120.988414        0.1209411160E-02 after     96 steps, step:  0.77461E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.9863069841E-03 after     97 steps, step:  0.67709E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.1825834200E-02 after     98 steps, step:  0.85102E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.5169041375E-03 after     99 steps, step:  0.31340E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.5115437905E-03 after    100 steps, step:  0.14007E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.5082206608E-03 after    101 steps, step:  0.18101E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.4261056065E-03 after    102 steps, step:  0.35227E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.6658596066E-03 after    103 steps, step:  0.31115E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.2249618710E-03 after    104 steps, step:  0.68840E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1748814670E-03 after    105 steps, step:  0.43949E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1845258660E-03 after    106 steps, step:  0.91059E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1508009666E-03 after    107 steps, step:  0.16698E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.2606336964E-03 after    108 steps, step:  0.16133E-05
 mylbfgs> Energy and RMS force=    -4120.988414        0.9410303361E-04 after    109 steps, step:  0.64054E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.7789715924E-04 after    110 steps, step:  0.21348E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.5667374943E-04 after    111 steps, step:  0.28187E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.5430519194E-04 after    112 steps, step:  0.45575E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.5065142654E-04 after    113 steps, step:  0.24369E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.2371207318E-04 after    114 steps, step:  0.93276E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.1803030935E-04 after    115 steps, step:  0.53664E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.2036239253E-04 after    116 steps, step:  0.72845E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.2150101058E-04 after    117 steps, step:  0.13375E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.2311582189E-04 after    118 steps, step:  0.13970E-06
 mylbfgs> Energy and RMS force=    -4120.988414        0.1877973075E-04 after    119 steps, step:  0.41245E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.6583605712E-05 after    120 steps, step:  0.10241E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.4185653082E-05 after    121 steps, step:  0.63791E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.4854798324E-05 after    122 steps, step:  0.10864E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.6733508697E-05 after    123 steps, step:  0.19184E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.6002781904E-05 after    124 steps, step:  0.27108E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.2996552121E-05 after    125 steps, step:  0.25769E-07
 mylbfgs> Energy and RMS force=    -4120.988414        0.1797305072E-05 after    126 steps, step:  0.63992E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.7639896284E-06 after    127 steps, step:  0.18120E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.8519568949E-06 after    128 steps, step:  0.17193E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1143720686E-05 after    129 steps, step:  0.15076E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1083519784E-05 after    130 steps, step:  0.28357E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.5526860817E-06 after    131 steps, step:  0.31087E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1551853834E-06 after    132 steps, step:  0.12851E-08
 mylbfgs> Energy and RMS force=    -4120.988414        0.1937987753E-06 after    133 steps, step:  0.50456E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.2862725463E-06 after    134 steps, step:  0.49093E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.2942277658E-06 after    135 steps, step:  0.76172E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.1486085460E-06 after    136 steps, step:  0.91646E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.5231202217E-07 after    137 steps, step:  0.19626E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.5259032931E-07 after    138 steps, step:  0.17304E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.6318764514E-07 after    139 steps, step:  0.66244E-10
 mylbfgs> Energy and RMS force=    -4120.988414        0.6198636346E-07 after    140 steps, step:  0.21896E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.3170440791E-07 after    141 steps, step:  0.17132E-09
 mylbfgs> Energy and RMS force=    -4120.988414        0.9806678673E-08 after    142 steps, step:  0.39043E-10
 mylbfgs> Diagonal inverse Hessian elements are now         0.0001831276
 mylbfgs> Final energy is   -4120.9884140355516    
 Minus side of path:                     143 steps. Energy=    -4120.988414       time=       0.61
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4119.9186526 0.13256        -4119.7860956  1.2023        -4120.9884140   0.072   0.071   8.261   2.905
 minpermdist> initial energy for structure A=                 -4119.918652597036271 RMS=        0.000000008662049
 minpermdist> initial energy for structure B=                 -4119.918652597032633 RMS=        0.000000008720547
 minpermdist> Initial distance before standard orientation=    0.7836446164E-10
 minpermdist> final   energy for structure A=                 -4119.918652597038999 RMS=        0.000000008668808
 minpermdist> final   energy for structure B=                 -4119.918652597032633 RMS=        0.000000008720547
 minpermdist> initial energy for structure A=                 -4120.988414035551614 RMS=        0.000000009806679
 minpermdist> initial energy for structure B=                 -4120.988414035552523 RMS=        0.000000006017110
 minpermdist> Initial distance before standard orientation=    0.1829147376E-09
 minpermdist> final   energy for structure A=                 -4120.988414035551614 RMS=        0.000000009805520
 minpermdist> final   energy for structure B=                 -4120.988414035552523 RMS=        0.000000006017110
        Known (#2)                                              Known (#3)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1    -4121.4675408 0.50304       -4120.9645051 0.23909E-01   -4120.9884140   0.045   0.043   6.126   3.918
   2    -4120.9884140  1.2023       -4119.7860956 0.13256       -4119.9186526   0.072   0.071   8.261   2.905

 Number of TS in the path       =      2
 Number of cycles               =      1
 minpermdist> initial energy for structure A=                 -4120.988414035550704 RMS=        0.000008478004442
 minpermdist> WARNING *** RMS for structure A is outside tolerance
 minpermdist> initial energy for structure B=                 -4120.988414035550704 RMS=        0.000010175106615
 minpermdist> WARNING *** RMS for structure B is outside tolerance - QCI/DNEB endpoint alignment?
 minpermdist> Initial distance before standard orientation=    0.3008835009E-08
 minpermdist> final   energy for structure A=                 -4120.988414035549795 RMS=        0.000008478010790
 minpermdist> final   energy for structure B=                 -4120.988414035550704 RMS=        0.000010175106615
 
 Elapsed time=                               118.74
 OPTIM> # of energy calls=                         40 time=           0.17 %=  0.1
 OPTIM> # of energy+gradient calls=             28867 time=         117.87 %= 99.3
 OPTIM> # of energy+gradient+Hessian calls=         0 time=           0.00 %=  0.0
