
 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    200 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
 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=    -4122.784881     RMS force=    0.9078492274E-06
 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=    -4122.784881        0.9078492274E-06 after      0 steps
 mylbfgs> Energy and RMS force=    -4122.784881        0.8638446609E-06 after      1 steps, step:  0.59342E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.8265338106E-06 after      2 steps, step:  0.18907E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.9414199674E-06 after      3 steps, step:  0.17682E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1348972366E-05 after      4 steps, step:  0.63661E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.2049147566E-05 after      5 steps, step:  0.13427E-08
 mylbfgs> Energy and RMS force=    -4122.784881        0.1268262073E-05 after      6 steps, step:  0.72074E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.6060585173E-06 after      7 steps, step:  0.13523E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.5026446628E-06 after      8 steps, step:  0.23366E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.6603028441E-06 after      9 steps, step:  0.30578E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1057037212E-05 after     10 steps, step:  0.89180E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.9706634296E-06 after     11 steps, step:  0.70804E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.7423219074E-06 after     12 steps, step:  0.45098E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.9029854575E-06 after     13 steps, step:  0.72559E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.7540074799E-06 after     14 steps, step:  0.43536E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.5542494194E-06 after     15 steps, step:  0.36024E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.8650190470E-06 after     16 steps, step:  0.53025E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.4018556078E-06 after     17 steps, step:  0.13748E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.3822214837E-06 after     18 steps, step:  0.82052E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.3900630226E-06 after     19 steps, step:  0.39537E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.3421003977E-06 after     20 steps, step:  0.33195E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1004073861E-05 after     21 steps, step:  0.90693E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.3112402675E-06 after     22 steps, step:  0.26879E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.2041447048E-06 after     23 steps, step:  0.15015E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1690110695E-06 after     24 steps, step:  0.13554E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.2360724341E-06 after     25 steps, step:  0.31100E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.4626139652E-06 after     26 steps, step:  0.55755E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.2681197694E-06 after     27 steps, step:  0.52343E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1747573787E-06 after     28 steps, step:  0.18492E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1711733623E-06 after     29 steps, step:  0.26741E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.2371295554E-06 after     30 steps, step:  0.25749E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1405795833E-06 after     31 steps, step:  0.19319E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1133058998E-06 after     32 steps, step:  0.13283E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.9790417859E-07 after     33 steps, step:  0.60825E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.9363643252E-07 after     34 steps, step:  0.68483E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1289998162E-06 after     35 steps, step:  0.19424E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1543010671E-06 after     36 steps, step:  0.20704E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.5554360955E-07 after     37 steps, step:  0.46722E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.4715720884E-07 after     38 steps, step:  0.25813E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.5728458186E-07 after     39 steps, step:  0.71966E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.7613025537E-07 after     40 steps, step:  0.13187E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.7650172882E-07 after     41 steps, step:  0.23690E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.4323034244E-07 after     42 steps, step:  0.91222E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.3339736683E-07 after     43 steps, step:  0.30913E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.2515789584E-07 after     44 steps, step:  0.37338E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.3068680277E-07 after     45 steps, step:  0.65452E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.3938905372E-07 after     46 steps, step:  0.68890E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1892523749E-07 after     47 steps, step:  0.17884E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1794161629E-07 after     48 steps, step:  0.22726E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.2062415587E-07 after     49 steps, step:  0.26793E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.2589028243E-07 after     50 steps, step:  0.94347E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.6663382792E-07 after     51 steps, step:  0.13920E-09
 mylbfgs> Energy and RMS force=    -4122.784881        0.1936912955E-07 after     52 steps, step:  0.48691E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1060066917E-07 after     53 steps, step:  0.14477E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1230315391E-07 after     54 steps, step:  0.25129E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1913332573E-07 after     55 steps, step:  0.39494E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1458061785E-07 after     56 steps, step:  0.58653E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.7970899113E-08 after     57 steps, step:  0.12376E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.8906010113E-08 after     58 steps, step:  0.15645E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1025753756E-07 after     59 steps, step:  0.21287E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1800543915E-07 after     60 steps, step:  0.61414E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.9843029268E-08 after     61 steps, step:  0.24793E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.6596083168E-08 after     62 steps, step:  0.61125E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.6623181382E-08 after     63 steps, step:  0.13525E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.6770755073E-08 after     64 steps, step:  0.23617E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.5719547135E-08 after     65 steps, step:  0.29688E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.3127907898E-08 after     66 steps, step:  0.17577E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.2427025080E-08 after     67 steps, step:  0.36538E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.2608431513E-08 after     68 steps, step:  0.75300E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.2844886681E-08 after     69 steps, step:  0.97961E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.1802554432E-08 after     70 steps, step:  0.12109E-10
 mylbfgs> Energy and RMS force=    -4122.784881        0.1486830877E-08 after     71 steps, step:  0.90893E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.1932007629E-08 after     72 steps, step:  0.67461E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.6562323446E-09 after     73 steps, step:  0.18763E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.5305509407E-09 after     74 steps, step:  0.94378E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.5627756360E-09 after     75 steps, step:  0.18029E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.5126522537E-09 after     76 steps, step:  0.25358E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.9565292999E-09 after     77 steps, step:  0.43232E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.3565700421E-09 after     78 steps, step:  0.20186E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.1920207391E-09 after     79 steps, step:  0.84161E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.1741067619E-09 after     80 steps, step:  0.47862E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.2365452937E-09 after     81 steps, step:  0.16282E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.1932740951E-09 after     82 steps, step:  0.19623E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.3245351439E-09 after     83 steps, step:  0.17967E-11
 mylbfgs> Energy and RMS force=    -4122.784881        0.6283546376E-10 after     84 steps, step:  0.54895E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.5073376431E-10 after     85 steps, step:  0.11721E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.5746917424E-10 after     86 steps, step:  0.21388E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.5699450604E-10 after     87 steps, step:  0.29441E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.6108371667E-10 after     88 steps, step:  0.45718E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.6746628633E-10 after     89 steps, step:  0.45057E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.3859532835E-10 after     90 steps, step:  0.10672E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.3615506515E-10 after     91 steps, step:  0.14645E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.2908916867E-10 after     92 steps, step:  0.10446E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.3132263330E-10 after     93 steps, step:  0.17303E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.3215480014E-10 after     94 steps, step:  0.11195E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.3687534693E-10 after     95 steps, step:  0.16485E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.3437348761E-10 after     96 steps, step:  0.13850E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.2200897508E-10 after     97 steps, step:  0.11673E-12
 mylbfgs> Energy and RMS force=    -4122.784881        0.1840662609E-10 after     98 steps, step:  0.45508E-13
 mylbfgs> Energy and RMS force=    -4122.784881        0.2882014827E-10 after     99 steps, step:  0.54379E-13
 mylbfgs> Energy and RMS force=    -4122.784881        0.2936582587E-10 after    100 steps, step:  0.60237E-13
 mylbfgs> Final energy is   -4122.7848813991441    
 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        0.05091         0.05486         0.06286       957.63743      1097.27952      1182.42415
 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:
    -2.050399649        0.9815597076       -0.5485516590E-01
    -1.041426586        0.5552152500E-01    -2.251167021    
   -0.1847380163         2.233960535        -1.198170551    
    0.8129042662E-01     1.983735909        0.8641837189    
   -0.2400939867E-01    -2.079672581        -1.362171116    
    0.7158333043        -1.820557250         1.197057284    
    -1.887846058        -1.113159822       -0.7026574120E-01
     1.997371598        -1.218563712        0.7712807239    
   -0.9854322836        0.1846756714E-01     2.044510983    
     2.289313499        0.1390703966        0.1026588289    
     1.078388584        0.2350220561         2.438193580    
    0.7982824005        0.2678163294        -2.192385502    
   -0.2879508800         1.312720979        -2.254952074    
    0.5487745071        -2.503793774       -0.7214640748E-01
    -1.991216541       -0.7759003177E-01    0.9764629414    
   -0.1577904774E-01     1.145552041         2.053229027    
     2.158769599       -0.3572599872E-01     1.525317895    
     1.586389823        0.7003224984       -0.9862040117    
    -2.010559500       -0.5486047161E-01    -1.066052429    
    -1.065040969         2.083988139       -0.4007067050E-01
     1.023612494         1.812374616       -0.2741394630    
    0.1101984747       -0.9064232105         2.216940317    
   -0.8695049253        -2.169667356       -0.1724265780    
    0.2567914396E-01   -0.9900980931        -2.194828569    
 OPTIM> Initial energy=    -4122.784881     RMS force=    0.2936582587E-10
 OPTIM> Final energy  =    -4119.918653     RMS force=    0.8704145052E-08
 KeyConnect> Maximum cycles = 100, maximum images = 50
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 1.00
 KeyConnect> Image density = 100.00, iteration density = 10.00
 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
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise 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 200 images and 2000 iterations in the first NEB run
 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=     1.8022    
 decide> The unconnected minima in the chain and their distances are:
     2        0.59     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 2000-iteration DNEB run for minima 1_S and 2_F using 200 images  (DNEB attempt #1)  ...
 tryconnect> Setting DNEB convergence RMS condition to     0.1000000000E-03 for first run
 imageredistribution> total distance=    0.5890126220     regular spacing     0.2930411055E-02
 imageredistribution> total distance=     3.487179497     regular spacing     0.1734915172E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     6.736076031     regular spacing     0.3351281608E-01
 lbfgs> Images equispaced at      400 steps
 imageredistribution> total distance=     9.465288608     regular spacing     0.4709098810E-01
 lbfgs> Images equispaced at      600 steps
 imageredistribution> total distance=     12.03340036     regular spacing     0.5986766347E-01
 lbfgs> Images equispaced at      800 steps
 imageredistribution> total distance=     11.35387936     regular spacing     0.5648696199E-01
 lbfgs> Images equispaced at     1000 steps
 imageredistribution> total distance=     12.99126614     regular spacing     0.6463316488E-01
 lbfgs> Images equispaced at     1200 steps
 imageredistribution> total distance=     11.74339112     regular spacing     0.5842483144E-01
 lbfgs> Images equispaced at     1400 steps
 imageredistribution> total distance=     12.13864232     regular spacing     0.6039125532E-01
 lbfgs> Images equispaced at     1600 steps
 imageredistribution> total distance=     11.87701305     regular spacing     0.5908961718E-01
 lbfgs> Images equispaced at     1800 steps
 imageredistribution> total distance=     12.33746028     regular spacing     0.6138039941E-01
 lbfgs> Images equispaced at     2000 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    2931.80329900000     
 Double-ended search iterations= 2000 RMS= 1.1036 Dev= 39.80% S= 11.58 time= 2931.80
 Following   23 images are candidates for TS:    1    3   21   27   32   46   52   79   97  100  102  106  109  113  136  143  152  155  159  164  191  194  196
  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         50
 Converged to TS (number of iterations):         15
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         32
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        110
 Converged to TS (number of iterations):         61
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         49
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         33
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         57
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         38
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         40
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        148
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         40
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         33
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         39
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         34
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         43
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         44
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         43
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):         27
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        105
 Converged to TS (number of iterations):         17
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         96
 DNEB run yielded 23 true transition state(s) time=    777.37
 Energies:
  -4113.87489981761     
  -4122.26222496373     
  -4121.61409624433     
  -4121.85261273988     
  -4149.07509103564     
  -4139.65661063400     
  -4139.77126424566     
  -4145.94843651409     
  -4139.82799833384     
  -4140.29232364949     
  -4139.74858323540     
  -4140.48975814094     
  -4140.69530695565     
  -4139.65661063399     
  -4139.98581456996     
  -4139.98581456996     
  -4139.98581456996     
  -4140.31896994198     
  -4140.31896994198     
  -4139.77126424566     
  -4121.27049627845     
  -4121.27049627845     
  -4113.11498192029     
 tryconnect> Resetting DNEB convergence RMS condition to     0.1000000000E-02
 isnewts> transition state is the same as number        6 energy=    -4139.6566106340
 tryconnect> Will not repeat search for TS     14 same as TS      6
 isnewts> transition state is the same as number       14 energy=    -4139.9858145700
 tryconnect> Will not repeat search for TS     16 same as TS     14
 isnewts> transition state is the same as number       14 energy=    -4139.9858145700
 tryconnect> Will not repeat search for TS     17 same as TS     14
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS     19 same as TS     15
 isnewts> transition state is the same as number        7 energy=    -4139.7712642457
 tryconnect> Will not repeat search for TS     20 same as TS      7
 isnewts> transition state is the same as number       16 energy=    -4121.2704962784
 tryconnect> Will not repeat search for TS     22 same as TS     16

 >>>>>  Path run for ts 1 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4113.88401444599       -0.911462838575972E-02    0.954915028160108E-02
 Plus  side of path:                     187 steps. Energy=    -4152.757646       time=       0.93
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4113.88429062247       -0.939080486841704E-02   -0.954915028160108E-02
 Minus side of path:                     163 steps. Energy=    -4122.784881       time=       0.71
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4152.7576459  38.883        -4113.8748998  8.9100        -4122.7848814   1.171   1.029   5.163   4.649
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4122.39702432649       -0.134799362765079        0.954915028160108E-02
 Plus  side of path:                     141 steps. Energy=    -4122.784881       time=       0.66
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4122.41195659718       -0.149731633452575       -0.954915028160108E-02
 Minus side of path:                     142 steps. Energy=    -4122.558060       time=       0.59
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4122.7848814 0.52266        -4122.2622250 0.29584        -4122.5580604   0.067   0.064   5.900   4.068
        Known (#1)                                              *NEW* (Placed in 4)
 addnewmin> Distance between minima     0.064345 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4122.558060    
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 3 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4121.75548134582       -0.141385101493142        0.954915028160108E-02
 Plus  side of path:                     140 steps. Energy=    -4122.134693       time=       0.63
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4121.63052675182       -0.164305074922595E-01   -0.663118960657443E-02
 Minus side of path:                     130 steps. Energy=    -4121.656052       time=       0.53
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4122.1346927 0.52060        -4121.6140962 0.41956E-01    -4121.6560522   0.045   0.043   8.770   2.737
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 addnewmin> Distance between minima     0.116178 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4122.134693    
 addnewmin> Distance between minima     0.092613 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4122.134693    
 addnewmin> Distance between minima     0.122392 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4121.656052    
 addnewmin> Distance between minima     0.101931 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4121.656052    
 addnewmin> Distance between minima     0.042683 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4121.656052    
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4121.86524104780       -0.126283079234781E-01    0.954915028160108E-02
 Plus  side of path:                     129 steps. Energy=    -4121.875975       time=       0.59
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4121.89253326513       -0.399205252497268E-01   -0.954915028160108E-02
 Minus side of path:                     144 steps. Energy=    -4122.784881       time=       0.63
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.8759748 0.23362E-01    -4121.8526127 0.93227        -4122.7848814   0.082   0.082   4.779   5.022
        *NEW* (Placed in 7)                                     Known (#1)
 addnewmin> Distance between minima     0.081784 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4121.875975    
 addnewmin> Distance between minima     0.105424 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4121.875975    
 addnewmin> Distance between minima     0.105974 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4121.875975    
 addnewmin> Distance between minima     0.112921 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4121.875975    
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 5 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4149.11141918569       -0.363281500522135E-01    0.663118960657443E-02
 Plus  side of path:                     139 steps. Energy=    -4149.135078       time=       0.62
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4149.21381605009       -0.138725014448937       -0.954915028160108E-02
 Minus side of path:                     138 steps. Energy=    -4149.675156       time=       0.58
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4149.1350777 0.59987E-01    -4149.0750910 0.60006        -4149.6751558   0.056   0.055   6.129   3.916
        *NEW* (Placed in 8)                                     *NEW* (Placed in 9)
 addnewmin> Distance between minima     0.054893 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4149.675156    
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4139.69650530440       -0.398946704026457E-01    0.954915028160108E-02
 Plus  side of path:                     141 steps. Energy=    -4139.847228       time=       0.64
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4139.65952634139       -0.291570739864255E-02   -0.517220926915742E-02
 Minus side of path:                     129 steps. Energy=    -4139.677929       time=       0.55
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4139.8472285 0.19062        -4139.6566106 0.21319E-01    -4139.6779293   0.048   0.047   3.180   7.546
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 addnewmin> Distance between minima     0.326177 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4139.847228    
 addnewmin> Distance between minima     0.462935 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4139.847228    
 addnewmin> Distance between minima     0.326169 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4139.847228    
 addnewmin> Distance between minima     0.341091 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4139.847228    
 addnewmin> Distance between minima     0.350681 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4139.847228    
 addnewmin> Distance between minima     0.314438 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4139.847228    
 addnewmin> Distance between minima     0.326834 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4139.677929    
 addnewmin> Distance between minima     0.464848 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4139.677929    
 addnewmin> Distance between minima     0.321189 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4139.677929    
 addnewmin> Distance between minima     0.335077 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4139.677929    
 addnewmin> Distance between minima     0.344453 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4139.677929    
 addnewmin> Distance between minima     0.315379 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4139.677929    
 addnewmin> Distance between minima     0.047018 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4139.677929    
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4139.89203284181       -0.120768596147173        0.954915028160108E-02
 Plus  side of path:                     144 steps. Energy=    -4140.510718       time=       0.67
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4139.85209801211       -0.808337664502687E-01   -0.954915028160108E-02
 Minus side of path:                     143 steps. Energy=    -4140.320872       time=       0.61
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.5107178 0.73945        -4139.7712642 0.54961        -4140.3208720   0.105   0.103   6.004   3.997
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 addnewmin> Distance between minima     0.319985 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.510718    
 addnewmin> Distance between minima     0.491484 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4140.510718    
 addnewmin> Distance between minima     0.323888 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4140.510718    
 addnewmin> Distance between minima     0.365885 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4140.510718    
 addnewmin> Distance between minima     0.371466 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4140.510718    
 addnewmin> Distance between minima     0.325942 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.510718    
 addnewmin> Distance between minima     0.479187 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4140.510718    
 addnewmin> Distance between minima     0.475740 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4140.510718    
 addnewmin> Distance between minima     0.113238 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4140.510718    
 addnewmin> Distance between minima     0.129329 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4140.510718    
 addnewmin> Distance between minima     0.318138 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.320872    
 addnewmin> Distance between minima     0.465237 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4140.320872    
 addnewmin> Distance between minima     0.321173 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4140.320872    
 addnewmin> Distance between minima     0.336900 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4140.320872    
 addnewmin> Distance between minima     0.343166 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4140.320872    
 addnewmin> Distance between minima     0.306208 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.320872    
 addnewmin> Distance between minima     0.498907 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4140.320872    
 addnewmin> Distance between minima     0.492322 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4140.320872    
 addnewmin> Distance between minima     0.041387 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4140.320872    
 addnewmin> Distance between minima     0.071127 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4140.320872    
 addnewmin> Distance between minima     0.103233 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4140.320872    
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4146.02438140878       -0.759448946901102E-01    0.954915028160108E-02
 Plus  side of path:                     150 steps. Energy=    -4146.176025       time=       0.69
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4146.14366516433       -0.195228650236459       -0.954915028160108E-02
 Minus side of path:                     148 steps. Energy=    -4148.861720       time=       0.64
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4146.1760252 0.22759        -4145.9484365  2.9133        -4148.8617202   0.129   0.127   4.850   4.948
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 addnewmin> Distance between minima     0.452114 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4146.176025    
 addnewmin> Distance between minima     0.467062 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4146.176025    
 addnewmin> Distance between minima     0.470115 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4146.176025    
 addnewmin> Distance between minima     0.488892 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4146.176025    
 addnewmin> Distance between minima     0.484521 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4146.176025    
 addnewmin> Distance between minima     0.289020 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4146.176025    
 addnewmin> Distance between minima     0.306405 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4146.176025    
 addnewmin> Distance between minima     0.224103 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4146.176025    
 addnewmin> Distance between minima     0.283033 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4146.176025    
 addnewmin> Distance between minima     0.414188 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4148.861720    
 addnewmin> Distance between minima     0.430040 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4148.861720    
 addnewmin> Distance between minima     0.462169 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4148.861720    
 addnewmin> Distance between minima     0.467913 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4148.861720    
 addnewmin> Distance between minima     0.415383 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4148.861720    
 addnewmin> Distance between minima     0.491319 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4148.861720    
 addnewmin> Distance between minima     0.481378 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4148.861720    
 addnewmin> Distance between minima     0.222581 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4148.861720    
 addnewmin> Distance between minima     0.242634 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4148.861720    
 addnewmin> Distance between minima     0.198858 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4148.861720    
 addnewmin> Distance between minima     0.215226 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4148.861720    
 addnewmin> Distance between minima     0.127264 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4148.861720    
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4139.95250991497       -0.124511581125262        0.954915028160108E-02
 Plus  side of path:                     142 steps. Energy=    -4140.320872       time=       0.64
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4139.83442830053       -0.642996669193963E-02   -0.482779073084258E-02
 Minus side of path:                     136 steps. Energy=    -4139.847228       time=       0.58
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.3208720 0.49287        -4139.8279983 0.19230E-01    -4139.8472285   0.043   0.041   6.365   3.771
        Known (#13)                                             Known (#10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4140.43316805070       -0.140844401206778        0.954915028160108E-02
 Plus  side of path:                     146 steps. Energy=    -4141.051592       time=       0.67
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4140.39280058758       -0.100476938088832       -0.954915028160108E-02
 Minus side of path:                     139 steps. Energy=    -4140.830576       time=       0.59
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4141.0515915 0.75927        -4140.2923236 0.53825        -4140.8305759   0.106   0.104   5.856   4.098
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 addnewmin> Distance between minima     0.320450 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4141.051592    
 addnewmin> Distance between minima     0.498384 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4141.051592    
 addnewmin> Distance between minima     0.336788 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4141.051592    
 addnewmin> Distance between minima     0.377729 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4141.051592    
 addnewmin> Distance between minima     0.382730 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4141.051592    
 addnewmin> Distance between minima     0.325921 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4141.051592    
 addnewmin> Distance between minima     0.463261 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4141.051592    
 addnewmin> Distance between minima     0.459511 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4141.051592    
 addnewmin> Distance between minima     0.138178 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4141.051592    
 addnewmin> Distance between minima     0.163104 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4141.051592    
 addnewmin> Distance between minima     0.064353 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4141.051592    
 addnewmin> Distance between minima     0.122430 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4141.051592    
 addnewmin> Distance between minima     0.209571 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4141.051592    
 addnewmin> Distance between minima     0.182084 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4141.051592    
 addnewmin> Distance between minima     0.317541 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.830576    
 addnewmin> Distance between minima     0.471923 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4140.830576    
 addnewmin> Distance between minima     0.333037 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4140.830576    
 addnewmin> Distance between minima     0.348297 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4140.830576    
 addnewmin> Distance between minima     0.353930 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4140.830576    
 addnewmin> Distance between minima     0.304920 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.830576    
 addnewmin> Distance between minima     0.483609 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4140.830576    
 addnewmin> Distance between minima     0.476688 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4140.830576    
 addnewmin> Distance between minima     0.087851 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4140.830576    
 addnewmin> Distance between minima     0.120791 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4140.830576    
 addnewmin> Distance between minima     0.121529 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4140.830576    
 addnewmin> Distance between minima     0.063931 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4140.830576    
 addnewmin> Distance between minima     0.272946 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4140.830576    
 addnewmin> Distance between minima     0.200841 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4140.830576    
 addnewmin> Distance between minima     0.104315 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4140.830576    
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4139.74925687652       -0.673641128742020E-03    0.427050983072769E-02
 Plus  side of path:                     136 steps. Energy=    -4139.750505       time=       0.63
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4139.77191544438       -0.233322089861758E-01   -0.954915028160108E-02
 Minus side of path:                     153 steps. Energy=    -4140.000771       time=       0.69
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4139.7505052 0.19220E-02    -4139.7485832 0.25219        -4140.0007709   0.044   0.043   2.947   8.144
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 addnewmin> Distance between minima     0.326446 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4139.750505    
 addnewmin> Distance between minima     0.490209 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4139.750505    
 addnewmin> Distance between minima     0.322111 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4139.750505    
 addnewmin> Distance between minima     0.362909 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4139.750505    
 addnewmin> Distance between minima     0.371437 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4139.750505    
 addnewmin> Distance between minima     0.332688 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4139.750505    
 addnewmin> Distance between minima     0.110707 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4139.750505    
 addnewmin> Distance between minima     0.104635 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4139.750505    
 addnewmin> Distance between minima     0.068143 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4139.750505    
 addnewmin> Distance between minima     0.120643 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4139.750505    
 addnewmin> Distance between minima     0.248992 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4139.750505    
 addnewmin> Distance between minima     0.224474 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4139.750505    
 addnewmin> Distance between minima     0.118489 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4139.750505    
 addnewmin> Distance between minima     0.154322 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4139.750505    
 addnewmin> Distance between minima     0.327087 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.000771    
 addnewmin> Distance between minima     0.488594 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4140.000771    
 addnewmin> Distance between minima     0.327932 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4140.000771    
 addnewmin> Distance between minima     0.368872 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4140.000771    
 addnewmin> Distance between minima     0.377559 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4140.000771    
 addnewmin> Distance between minima     0.332761 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.000771    
 addnewmin> Distance between minima     0.488922 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4140.000771    
 addnewmin> Distance between minima     0.485621 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4140.000771    
 addnewmin> Distance between minima     0.103022 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4140.000771    
 addnewmin> Distance between minima     0.115664 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4140.000771    
 addnewmin> Distance between minima     0.041338 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4140.000771    
 addnewmin> Distance between minima     0.108943 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4140.000771    
 addnewmin> Distance between minima     0.230929 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4140.000771    
 addnewmin> Distance between minima     0.205850 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4140.000771    
 addnewmin> Distance between minima     0.088309 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4140.000771    
 addnewmin> Distance between minima     0.133810 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4140.000771    
 addnewmin> Distance between minima     0.043444 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4140.000771    
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4140.63978187478       -0.150023733833223        0.954915028160108E-02
 Plus  side of path:                     133 steps. Energy=    -4140.830576       time=       0.60
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4140.57893327562       -0.891751346744059E-01   -0.954915028160108E-02
 Minus side of path:                     131 steps. Energy=    -4140.713382       time=       0.57
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.8305759 0.34082        -4140.4897581 0.22362        -4140.7133825   0.056   0.052   9.742   2.464
        Known (#17)                                             *NEW* (Placed in 20)
 addnewmin> Distance between minima     0.318293 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.713382    
 addnewmin> Distance between minima     0.479597 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4140.713382    
 addnewmin> Distance between minima     0.335197 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4140.713382    
 addnewmin> Distance between minima     0.350148 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4140.713382    
 addnewmin> Distance between minima     0.349538 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4140.713382    
 addnewmin> Distance between minima     0.305561 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.713382    
 addnewmin> Distance between minima     0.490032 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4140.713382    
 addnewmin> Distance between minima     0.482581 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4140.713382    
 addnewmin> Distance between minima     0.119016 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4140.713382    
 addnewmin> Distance between minima     0.144489 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4140.713382    
 addnewmin> Distance between minima     0.136030 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4140.713382    
 addnewmin> Distance between minima     0.088377 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4140.713382    
 addnewmin> Distance between minima     0.281763 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4140.713382    
 addnewmin> Distance between minima     0.211204 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4140.713382    
 addnewmin> Distance between minima     0.116732 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4140.713382    
 addnewmin> Distance between minima     0.052347 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4140.713382    
 addnewmin> Distance between minima     0.173615 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4140.713382    
 addnewmin> Distance between minima     0.156062 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4140.713382    
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4140.84639139063       -0.151084434983204        0.954915028160108E-02
 Plus  side of path:                     142 steps. Energy=    -4141.051592       time=       0.65
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4140.78300292869       -0.876959730476301E-01   -0.954915028160108E-02
 Minus side of path:                     140 steps. Energy=    -4140.914591       time=       0.60
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4141.0515915 0.35628        -4140.6953070 0.21928        -4140.9145907   0.056   0.053   9.674   2.481
        Known (#16)                                             *NEW* (Placed in 21)
 addnewmin> Distance between minima     0.320918 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.914591    
 addnewmin> Distance between minima     0.338655 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4140.914591    
 addnewmin> Distance between minima     0.379240 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4140.914591    
 addnewmin> Distance between minima     0.378450 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4140.914591    
 addnewmin> Distance between minima     0.326362 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.914591    
 addnewmin> Distance between minima     0.469931 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4140.914591    
 addnewmin> Distance between minima     0.465622 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4140.914591    
 addnewmin> Distance between minima     0.160098 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4140.914591    
 addnewmin> Distance between minima     0.181504 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4140.914591    
 addnewmin> Distance between minima     0.088908 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4140.914591    
 addnewmin> Distance between minima     0.137152 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4140.914591    
 addnewmin> Distance between minima     0.221108 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4140.914591    
 addnewmin> Distance between minima     0.193845 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4140.914591    
 addnewmin> Distance between minima     0.052626 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4140.914591    
 addnewmin> Distance between minima     0.117103 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4140.914591    
 addnewmin> Distance between minima     0.142650 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4140.914591    
 addnewmin> Distance between minima     0.119455 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4140.914591    
 addnewmin> Distance between minima     0.104641 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4140.914591    
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4140.10431686633       -0.118502296371844        0.954915028160108E-02
 Plus  side of path:                     143 steps. Energy=    -4140.510718       time=       0.69
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4139.99032974446       -0.451517449346284E-02   -0.427050983103935E-02
 Minus side of path:                     136 steps. Energy=    -4140.000771       time=       0.60
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.5107178 0.52490        -4139.9858146 0.14956E-01    -4140.0007709   0.043   0.041   6.294   3.813
        Known (#12)                                             Known (#19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4140.43501011077       -0.116040168791187        0.954915028160108E-02
 Plus  side of path:                     143 steps. Energy=    -4140.510718       time=       0.67
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4140.47682054392       -0.157850601947757       -0.954915028160108E-02
 Minus side of path:                     152 steps. Energy=    -4141.051592       time=       0.66
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.5107178 0.19175        -4140.3189699 0.73262        -4141.0515915   0.067   0.064   6.193   3.875
        Known (#12)                                             Known (#16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4121.39050008800       -0.120003809552145        0.954915028160108E-02
 Plus  side of path:                     141 steps. Energy=    -4121.467541       time=       0.62
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4121.43056463894       -0.160068360495643       -0.954915028160108E-02
 Minus side of path:                     146 steps. Energy=    -4121.997361       time=       0.61
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.4675408 0.19704        -4121.2704963 0.72686        -4121.9973611   0.066   0.063   6.317   3.799
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 addnewmin> Distance between minima     0.083299 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4121.467541    
 addnewmin> Distance between minima     0.470977 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4121.467541    
 addnewmin> Distance between minima     0.474302 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4121.467541    
 addnewmin> Distance between minima     0.495479 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4121.467541    
 addnewmin> Distance between minima     0.469350 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4121.467541    
 addnewmin> Distance between minima     0.473785 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4121.467541    
 addnewmin> Distance between minima     0.499174 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4121.467541    
 addnewmin> Distance between minima     0.496339 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4121.467541    
 addnewmin> Distance between minima     0.477750 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4121.467541    
 addnewmin> Distance between minima     0.114304 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4121.997361    
 addnewmin> Distance between minima     0.477166 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4121.997361    
 addnewmin> Distance between minima     0.484119 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4121.997361    
 addnewmin> Distance between minima     0.499288 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4121.997361    
 addnewmin> Distance between minima     0.473439 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4121.997361    
 addnewmin> Distance between minima     0.495792 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4121.997361    
 addnewmin> Distance between minima     0.469334 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4121.997361    
 addnewmin> Distance between minima     0.472296 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4121.997361    
 addnewmin> Distance between minima     0.498700 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4121.997361    
 addnewmin> Distance between minima     0.063088 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4121.997361    
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4113.14049878791       -0.255168676239919E-01    0.753288904438083E-02
 Plus  side of path:                     147 steps. Energy=    -4113.186389       time=       0.63
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4113.25911459698       -0.144132676688969       -0.954915028160108E-02
 Minus side of path:                     153 steps. Energy=    -4117.241813       time=       0.62
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4113.1863891 0.71407E-01    -4113.1149819  4.1268        -4117.2418133   0.201   0.197   3.717   6.457
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 addnewmin> Distance between minima     0.483971 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4113.186389    
 addnewmin> Distance between minima     0.477668 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4113.186389    
 addnewmin> Distance between minima     0.442155 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4117.241813    
 addnewmin> Distance between minima     0.434079 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4117.241813    
 addnewmin> Distance between minima     0.449892 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4117.241813    
 addnewmin> Distance between minima     0.197280 is less than tolerance
 addnewmin> Energies are     -4113.186389        -4117.241813    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 25 minima and 17 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1.7572    
 decide> The unconnected minima in the chain and their distances are:
     2        0.56     7 
 

 tryconnect> 500-iteration DNEB run for minima 2_F and 7_S using 50 images  (DNEB attempt #1)  ...
 imageredistribution> total distance=     2.313900821     regular spacing     0.4537060434E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     3.933067785     regular spacing     0.7711897619E-01
 lbfgs> Images equispaced at      400 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    205.816711000000     
 Double-ended search iterations= 500 RMS= 2.4774 Dev= 52.97% S= 3.86 time= 205.82
 Following    9 images are candidates for TS:    2    4   11   13   17   28   38   45   48
  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         41
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         37
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         84
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         52
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        221
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         41
 Converged to TS (number of iterations):         26
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         37
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         27
 DNEB run yielded 9 true transition state(s) time=    399.81
 Energies:
  -4121.63705283791     
  -4121.27049627845     
  -4121.27049627845     
  -4121.63705283791     
  -4140.31896994198     
  -4140.31896994198     
  -4122.07413839422     
  -4121.53382802896     
  -4122.26222496372     
 isnewts> transition state is the same as number       16 energy=    -4121.2704962784
 tryconnect> Will not repeat search for TS      2 same as TS     16
 isnewts> transition state is the same as number       16 energy=    -4121.2704962784
 tryconnect> Will not repeat search for TS      3 same as TS     16
 isnewts> transition state is the same as number       18 energy=    -4121.6370528379
 tryconnect> Will not repeat search for TS      4 same as TS     18
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      5 same as TS     15
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      6 same as TS     15
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS      9 same as TS      2

 >>>>>  Path run for ts 18 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4121.78413956721       -0.147086729301009        0.954915028160108E-02
 Plus  side of path:                     143 steps. Energy=    -4121.997361       time=       0.63
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4121.71631084779       -0.792580098786857E-01   -0.954915028160108E-02
 Minus side of path:                     140 steps. Energy=    -4121.830509       time=       0.58
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.9973611 0.36031        -4121.6370528 0.19346        -4121.8305090   0.056   0.052   9.353   2.566
        Known (#23)                                             *NEW* (Placed in 26)
 addnewmin> Distance between minima     0.141458 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4121.830509    
 addnewmin> Distance between minima     0.483008 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4121.830509    
 addnewmin> Distance between minima     0.489574 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4121.830509    
 addnewmin> Distance between minima     0.476408 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4121.830509    
 addnewmin> Distance between minima     0.497516 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4121.830509    
 addnewmin> Distance between minima     0.471594 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4121.830509    
 addnewmin> Distance between minima     0.468870 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4121.830509    
 addnewmin> Distance between minima     0.495009 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4121.830509    
 addnewmin> Distance between minima     0.086185 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4121.830509    
 addnewmin> Distance between minima     0.052029 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4121.830509    
 addnewmin> Distance between minima     0.484959 is less than tolerance
 addnewmin> Energies are     -4113.186389        -4121.830509    
 addnewmin> Distance between minima     0.462340 is less than tolerance
 addnewmin> Energies are     -4117.241813        -4121.830509    
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4122.21637196151       -0.142233567285984        0.954915028160108E-02
 Plus  side of path:                     139 steps. Energy=    -4122.558060       time=       0.62
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4122.08886350037       -0.147251061553106E-01   -0.628677106907553E-02
 Minus side of path:                     141 steps. Energy=    -4122.115746       time=       0.58
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4122.5580604 0.48392        -4122.0741384 0.41608E-01    -4122.1157464   0.046   0.044   6.759   3.551
        Known (#4)                                              *NEW* (Placed in 27)
 addnewmin> Distance between minima     0.090397 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4122.115746    
 addnewmin> Distance between minima     0.044030 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4122.115746    
 addnewmin> Distance between minima     0.099940 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4122.115746    
 addnewmin> Distance between minima     0.119886 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4122.115746    
 addnewmin> Distance between minima     0.122512 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4122.115746    
 addnewmin> Distance between minima     0.321576 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4122.115746    
 addnewmin> Distance between minima     0.314748 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4122.115746    
 addnewmin> Distance between minima     0.325776 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4122.115746    
 addnewmin> Distance between minima     0.322192 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4122.115746    
 addnewmin> Distance between minima     0.470041 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4122.115746    
 addnewmin> Distance between minima     0.432877 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4122.115746    
 addnewmin> Distance between minima     0.341647 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4122.115746    
 addnewmin> Distance between minima     0.337064 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4122.115746    
 addnewmin> Distance between minima     0.316746 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4122.115746    
 addnewmin> Distance between minima     0.324253 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4122.115746    
 addnewmin> Distance between minima     0.343571 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4122.115746    
 addnewmin> Distance between minima     0.347796 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4122.115746    
 Unconnected minimum 27 found its way to S set.

 >>>>>  Path run for ts 20 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4121.60656605945       -0.727380304870167E-01    0.954915028160108E-02
 Plus  side of path:                     143 steps. Energy=    -4122.115746       time=       0.63
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4121.57342342362       -0.395953946608643E-01   -0.954915028160108E-02
 Minus side of path:                     139 steps. Energy=    -4121.702521       time=       0.59
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4122.1157464 0.58192        -4121.5338280 0.16869        -4121.7025207   0.093   0.092   5.743   4.179
        Known (#27)                                             *NEW* (Placed in 28)
 addnewmin> Distance between minima     0.134090 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4121.702521    
 addnewmin> Distance between minima     0.104901 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4121.702521    
 addnewmin> Distance between minima     0.043952 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4121.702521    
 addnewmin> Distance between minima     0.079486 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4121.702521    
 addnewmin> Distance between minima     0.124892 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4121.702521    
 addnewmin> Distance between minima     0.337308 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4121.702521    
 addnewmin> Distance between minima     0.329545 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4121.702521    
 addnewmin> Distance between minima     0.368066 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4121.702521    
 addnewmin> Distance between minima     0.338469 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4121.702521    
 addnewmin> Distance between minima     0.465117 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4121.702521    
 addnewmin> Distance between minima     0.382513 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4121.702521    
 addnewmin> Distance between minima     0.352678 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4121.702521    
 addnewmin> Distance between minima     0.358699 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4121.702521    
 addnewmin> Distance between minima     0.366122 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4121.702521    
 addnewmin> Distance between minima     0.358673 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4121.702521    
 addnewmin> Distance between minima     0.387844 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4121.702521    
 addnewmin> Distance between minima     0.092440 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4121.702521    
 Unconnected minimum 28 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 28 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     1.7934    
 decide> The unconnected minima in the chain and their distances are:
     2        0.58    28 
 

 tryconnect> 500-iteration DNEB run for minima 2_F and 28_S using 50 images  (DNEB attempt #1)  ...
 imageredistribution> total distance=     2.206172445     regular spacing     0.4325828324E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     2.616151855     regular spacing     0.5129709520E-01
 lbfgs> Images equispaced at      400 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    179.223754000000     
 Double-ended search iterations= 500 RMS= 4.2884 Dev= 55.17% S= 3.45 time= 179.22
 Following   10 images are candidates for TS:    4   12   18   20   27   31   35   40   46   50
  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         32
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         42
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         41
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         40
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         47
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         34
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         39
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         34
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         45
 Converged to TS (number of iterations):         16
 DNEB run yielded 10 true transition state(s) time=    207.77
 Energies:
  -4120.84675251585     
  -4120.96450514547     
  -4139.23492528553     
  -4139.96594651383     
  -4139.98581456996     
  -4139.98581456996     
  -4110.30630867216     
  -4122.42959581807     
  -4122.01708211330     
  -4121.53382802896     
 isnewts> transition state is the same as number       14 energy=    -4139.9858145700
 tryconnect> Will not repeat search for TS      5 same as TS     14
 isnewts> transition state is the same as number       14 energy=    -4139.9858145700
 tryconnect> Will not repeat search for TS      6 same as TS     14
 isnewts> transition state is the same as number       20 energy=    -4121.5338280290
 tryconnect> Will not repeat search for TS     10 same as TS     20

 >>>>>  Path run for ts 21 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4120.99251051091       -0.145757995059284        0.954915028160108E-02
 Plus  side of path:                     144 steps. Energy=    -4121.830509       time=       0.63
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4120.88773461129       -0.409820954391762E-01   -0.718847050688194E-02
 Minus side of path:                     137 steps. Energy=    -4120.915556       time=       0.57
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.8305090 0.98376        -4120.8467525 0.68803E-01    -4120.9155558   0.073   0.071   5.621   4.270
        Known (#26)                                             *NEW* (Placed in 29)
 addnewmin> Distance between minima     0.104659 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4120.915556    
 addnewmin> Distance between minima     0.473291 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4120.915556    
 addnewmin> Distance between minima     0.476319 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4120.915556    
 addnewmin> Distance between minima     0.494958 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4120.915556    
 addnewmin> Distance between minima     0.469396 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4120.915556    
 addnewmin> Distance between minima     0.499650 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4120.915556    
 addnewmin> Distance between minima     0.473875 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4120.915556    
 addnewmin> Distance between minima     0.497974 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4120.915556    
 addnewmin> Distance between minima     0.474117 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4120.915556    
 addnewmin> Distance between minima     0.499971 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4120.915556    
 addnewmin> Distance between minima     0.037182 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4120.915556    
 addnewmin> Distance between minima     0.072985 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4120.915556    
 addnewmin> Distance between minima     0.486255 is less than tolerance
 addnewmin> Energies are     -4113.186389        -4120.915556    
 addnewmin> Distance between minima     0.439793 is less than tolerance
 addnewmin> Energies are     -4117.241813        -4120.915556    
 addnewmin> Distance between minima     0.071368 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4120.915556    
 Connection established between members of the U set.

 >>>>>  Path run for ts 22 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4120.97254001854       -0.803487307257456E-02    0.517220926915742E-02
 Plus  side of path:                     143 steps. Energy=    -4120.988414       time=       0.63
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4121.09550019172       -0.130995046249154       -0.954915028160108E-02
 Minus side of path:                     145 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
        *NEW* (Placed in 30)                                    Known (#22)
 addnewmin> Distance between minima     0.070763 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4120.988414    
 addnewmin> Distance between minima     0.469837 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4120.988414    
 addnewmin> Distance between minima     0.471915 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4120.988414    
 addnewmin> Distance between minima     0.498557 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4120.988414    
 addnewmin> Distance between minima     0.472018 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4120.988414    
 addnewmin> Distance between minima     0.478437 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4120.988414    
 addnewmin> Distance between minima     0.497562 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4120.988414    
 addnewmin> Distance between minima     0.495815 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4120.988414    
 addnewmin> Distance between minima     0.485255 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4120.988414    
 addnewmin> Distance between minima     0.043381 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4120.988414    
 addnewmin> Distance between minima     0.088865 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4120.988414    
 addnewmin> Distance between minima     0.494976 is less than tolerance
 addnewmin> Energies are     -4113.186389        -4120.988414    
 addnewmin> Distance between minima     0.434734 is less than tolerance
 addnewmin> Energies are     -4117.241813        -4120.988414    
 addnewmin> Distance between minima     0.119379 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4120.988414    
 addnewmin> Distance between minima     0.074337 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4120.988414    
 Connection established between members of the U set.

 >>>>>  Path run for ts 23 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4139.37666093408       -0.141735648545364        0.954915028160108E-02
 Plus  side of path:                     142 steps. Energy=    -4139.971938       time=       0.67
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4139.33781073108       -0.102885445549873       -0.954915028160108E-02
 Minus side of path:                     133 steps. Energy=    -4139.794671       time=       0.56
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4139.9719384 0.73701        -4139.2349253 0.55975        -4139.7946705   0.105   0.104   6.040   3.974
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 addnewmin> Distance between minima     0.318334 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4139.971938    
 addnewmin> Distance between minima     0.496813 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4139.971938    
 addnewmin> Distance between minima     0.322580 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4139.971938    
 addnewmin> Distance between minima     0.364907 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4139.971938    
 addnewmin> Distance between minima     0.366212 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4139.971938    
 addnewmin> Distance between minima     0.324627 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4139.971938    
 addnewmin> Distance between minima     0.482061 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4139.971938    
 addnewmin> Distance between minima     0.478277 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4139.971938    
 addnewmin> Distance between minima     0.128800 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4139.971938    
 addnewmin> Distance between minima     0.142322 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4139.971938    
 addnewmin> Distance between minima     0.037287 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4139.971938    
 addnewmin> Distance between minima     0.111092 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4139.971938    
 addnewmin> Distance between minima     0.230042 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4139.971938    
 addnewmin> Distance between minima     0.205375 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4139.971938    
 addnewmin> Distance between minima     0.072919 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4139.971938    
 addnewmin> Distance between minima     0.127428 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4139.971938    
 addnewmin> Distance between minima     0.088887 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4139.971938    
 addnewmin> Distance between minima     0.071970 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4139.971938    
 addnewmin> Distance between minima     0.127308 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4139.971938    
 addnewmin> Distance between minima     0.072777 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4139.971938    
 addnewmin> Distance between minima     0.498146 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4139.971938    
 addnewmin> Distance between minima     0.327903 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4139.971938    
 addnewmin> Distance between minima     0.370119 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4139.971938    
 addnewmin> Distance between minima     0.494902 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4139.971938    
 addnewmin> Distance between minima     0.316367 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4139.794671    
 addnewmin> Distance between minima     0.470496 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4139.794671    
 addnewmin> Distance between minima     0.319723 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4139.794671    
 addnewmin> Distance between minima     0.335640 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4139.794671    
 addnewmin> Distance between minima     0.337278 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4139.794671    
 addnewmin> Distance between minima     0.304561 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4139.794671    
 addnewmin> Distance between minima     0.494609 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4139.794671    
 addnewmin> Distance between minima     0.072097 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4139.794671    
 addnewmin> Distance between minima     0.091258 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4139.794671    
 addnewmin> Distance between minima     0.108773 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4139.794671    
 addnewmin> Distance between minima     0.037253 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4139.794671    
 addnewmin> Distance between minima     0.287436 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4139.794671    
 addnewmin> Distance between minima     0.220628 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4139.794671    
 addnewmin> Distance between minima     0.126367 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4139.794671    
 addnewmin> Distance between minima     0.072671 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4139.794671    
 addnewmin> Distance between minima     0.132798 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4139.794671    
 addnewmin> Distance between minima     0.123040 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4139.794671    
 addnewmin> Distance between minima     0.072444 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4139.794671    
 addnewmin> Distance between minima     0.126563 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4139.794671    
 addnewmin> Distance between minima     0.471765 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4139.794671    
 addnewmin> Distance between minima     0.475590 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4139.794671    
 addnewmin> Distance between minima     0.474619 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4139.794671    
 addnewmin> Distance between minima     0.324236 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4139.794671    
 addnewmin> Distance between minima     0.340529 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4139.794671    
 addnewmin> Distance between minima     0.468933 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4139.794671    
 addnewmin> Distance between minima     0.476710 is less than tolerance
 addnewmin> Energies are     -4120.988414        -4139.794671    
 addnewmin> Distance between minima     0.103629 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4139.794671    
 Connection established between members of the U set.

 >>>>>  Path run for ts 24 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4139.96797111244       -0.202459860975068E-02    0.336881039342557E-02
 Plus  side of path:                     130 steps. Energy=    -4139.971938       time=       0.61
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4140.06017751315       -0.942309993242816E-01   -0.954915028160108E-02
 Minus side of path:                     143 steps. Energy=    -4140.510718       time=       0.63
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4139.9719384 0.59919E-02    -4139.9659465 0.54477        -4140.5107178   0.039   0.037   8.776   2.735
        Known (#31)                                             Known (#12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 25 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4110.37586399493       -0.695553227778873E-01    0.954915028160108E-02
 Plus  side of path:                     153 steps. Energy=    -4111.901913       time=       0.73
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4110.34538760838       -0.390789362236319E-01   -0.954915028160108E-02
 Minus side of path:                     136 steps. Energy=    -4110.434323       time=       0.58
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4111.9019132  1.5956        -4110.3063087 0.12801        -4110.4343226   0.115   0.107   3.768   6.369
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 addnewmin> Distance between minima     0.470741 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4111.901913    
 addnewmin> Distance between minima     0.474755 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4111.901913    
 addnewmin> Distance between minima     0.494448 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4111.901913    
 addnewmin> Distance between minima     0.483277 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4111.901913    
 addnewmin> Distance between minima     0.466344 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4111.901913    
 addnewmin> Distance between minima     0.379589 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4111.901913    
 addnewmin> Distance between minima     0.393113 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4111.901913    
 addnewmin> Distance between minima     0.353105 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4111.901913    
 addnewmin> Distance between minima     0.350753 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4111.901913    
 addnewmin> Distance between minima     0.440590 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4111.901913    
 addnewmin> Distance between minima     0.413180 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4111.901913    
 addnewmin> Distance between minima     0.357037 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4111.901913    
 addnewmin> Distance between minima     0.354669 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4111.901913    
 addnewmin> Distance between minima     0.392824 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4111.901913    
 addnewmin> Distance between minima     0.381202 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4111.901913    
 addnewmin> Distance between minima     0.338045 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4111.901913    
 addnewmin> Distance between minima     0.341008 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4111.901913    
 addnewmin> Distance between minima     0.495975 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4111.901913    
 addnewmin> Distance between minima     0.334885 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4111.901913    
 addnewmin> Distance between minima     0.331547 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4111.901913    
 addnewmin> Distance between minima     0.472554 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4110.434323    
 addnewmin> Distance between minima     0.463534 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4110.434323    
 addnewmin> Distance between minima     0.482949 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4110.434323    
 addnewmin> Distance between minima     0.472221 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4110.434323    
 addnewmin> Distance between minima     0.468976 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4110.434323    
 addnewmin> Distance between minima     0.371676 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4110.434323    
 addnewmin> Distance between minima     0.374215 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4110.434323    
 addnewmin> Distance between minima     0.350187 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4110.434323    
 addnewmin> Distance between minima     0.347209 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4110.434323    
 addnewmin> Distance between minima     0.455204 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4110.434323    
 addnewmin> Distance between minima     0.428405 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4110.434323    
 addnewmin> Distance between minima     0.371167 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4110.434323    
 addnewmin> Distance between minima     0.368151 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4110.434323    
 addnewmin> Distance between minima     0.375430 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4110.434323    
 addnewmin> Distance between minima     0.373882 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4110.434323    
 addnewmin> Distance between minima     0.354601 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4110.434323    
 addnewmin> Distance between minima     0.358136 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4110.434323    
 addnewmin> Distance between minima     0.481475 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4110.434323    
 addnewmin> Distance between minima     0.332583 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4110.434323    
 addnewmin> Distance between minima     0.328588 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4110.434323    
 addnewmin> Distance between minima     0.107403 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4110.434323    
 Connection established between members of the U set.

 >>>>>  Path run for ts 26 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4122.53113618718       -0.101540369117174        0.954915028160108E-02
 Plus  side of path:                     148 steps. Energy=    -4122.707454       time=       0.66
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4122.58324914176       -0.153653323694925       -0.954915028160108E-02
 Minus side of path:                     131 steps. Energy=    -4122.784881       time=       0.55
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4122.7074541 0.27786        -4122.4295958 0.35529        -4122.7848814   0.059   0.056   9.326   2.573
        *NEW* (Placed in 35)                                    Known (#1)
 addnewmin> Distance between minima     0.056042 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4122.707454    
 addnewmin> Distance between minima     0.092125 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4122.707454    
 addnewmin> Distance between minima     0.132903 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4122.707454    
 addnewmin> Distance between minima     0.120381 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4122.707454    
 addnewmin> Distance between minima     0.098530 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4122.707454    
 addnewmin> Distance between minima     0.340677 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4122.707454    
 addnewmin> Distance between minima     0.341058 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4122.707454    
 addnewmin> Distance between minima     0.330468 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4122.707454    
 addnewmin> Distance between minima     0.328647 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4122.707454    
 addnewmin> Distance between minima     0.460798 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4122.707454    
 addnewmin> Distance between minima     0.422843 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4122.707454    
 addnewmin> Distance between minima     0.329078 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4122.707454    
 addnewmin> Distance between minima     0.326229 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4122.707454    
 addnewmin> Distance between minima     0.340768 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4122.707454    
 addnewmin> Distance between minima     0.341566 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4122.707454    
 addnewmin> Distance between minima     0.317888 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4122.707454    
 addnewmin> Distance between minima     0.320485 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4122.707454    
 addnewmin> Distance between minima     0.125238 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4122.707454    
 addnewmin> Distance between minima     0.159045 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4122.707454    
 addnewmin> Distance between minima     0.322783 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4122.707454    
 addnewmin> Distance between minima     0.320826 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4122.707454    
 addnewmin> Distance between minima     0.462048 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4122.707454    
 addnewmin> Distance between minima     0.466011 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4122.707454    
 Unconnected minimum 35 found its way to S set.

 >>>>>  Path run for ts 27 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4122.15503259767       -0.137950484364410        0.954915028160108E-02
 Plus  side of path:                     133 steps. Energy=    -4122.558060       time=       0.60
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4122.03102235729       -0.139402439908736E-01   -0.628677106907553E-02
 Minus side of path:                     124 steps. Energy=    -4122.053190       time=       0.51
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4122.5580604 0.54098        -4122.0170821 0.36108E-01    -4122.0531898   0.044   0.042   8.810   2.724
        Known (#4)                                              *NEW* (Placed in 36)
 addnewmin> Distance between minima     0.074586 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4122.053190    
 addnewmin> Distance between minima     0.042274 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4122.053190    
 addnewmin> Distance between minima     0.102192 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4122.053190    
 addnewmin> Distance between minima     0.092997 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4122.053190    
 addnewmin> Distance between minima     0.112398 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4122.053190    
 addnewmin> Distance between minima     0.336117 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4122.053190    
 addnewmin> Distance between minima     0.330887 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4122.053190    
 addnewmin> Distance between minima     0.330049 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4122.053190    
 addnewmin> Distance between minima     0.327733 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4122.053190    
 addnewmin> Distance between minima     0.472817 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4122.053190    
 addnewmin> Distance between minima     0.436049 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4122.053190    
 addnewmin> Distance between minima     0.342210 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4122.053190    
 addnewmin> Distance between minima     0.338865 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4122.053190    
 addnewmin> Distance between minima     0.331491 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4122.053190    
 addnewmin> Distance between minima     0.337486 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4122.053190    
 addnewmin> Distance between minima     0.334551 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4122.053190    
 addnewmin> Distance between minima     0.337640 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4122.053190    
 addnewmin> Distance between minima     0.079086 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4122.053190    
 addnewmin> Distance between minima     0.124062 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4122.053190    
 addnewmin> Distance between minima     0.323968 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4122.053190    
 addnewmin> Distance between minima     0.321484 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4122.053190    
 addnewmin> Distance between minima     0.463665 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4122.053190    
 addnewmin> Distance between minima     0.452930 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4122.053190    
 addnewmin> Distance between minima     0.072745 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4122.053190    
 Unconnected minimum 36 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 36 minima and 27 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1.7963    
 decide> The unconnected minima in the chain and their distances are:
     2        0.59    27 
 

 tryconnect> 500-iteration DNEB run for minima 2_F and 27_S using 50 images  (DNEB attempt #1)  ...
 imageredistribution> total distance=     1.853420891     regular spacing     0.3634158610E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     2.549851955     regular spacing     0.4999709716E-01
 lbfgs> Images equispaced at      400 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    195.722245000000     
 Double-ended search iterations= 500 RMS= 2.4952 Dev= 65.20% S= 3.51 time= 195.72
 Following   15 images are candidates for TS:    3    5    9   12   14   17   19   21   24   27   29   33   38   45   50
  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         87
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         48
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         75
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         33
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         91
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         42
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         16
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         33
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         28
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        165
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         39
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         37
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         69
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         31
 DNEB run yielded 15 true transition state(s) time=    563.26
 Energies:
  -4091.36425587625     
  -4084.57557638709     
  -4112.13112451784     
  -4129.83637681118     
  -4140.16129508633     
  -4140.48975814095     
  -4139.98581456996     
  -4139.98581456996     
  -4140.31896994198     
  -4139.33653306807     
  -4148.68795524447     
  -4140.31896994198     
  -4122.18084875699     
  -4122.07413839422     
  -4122.26222496373     
 isnewts> transition state is the same as number       12 energy=    -4140.4897581409
 tryconnect> Will not repeat search for TS      6 same as TS     12
 isnewts> transition state is the same as number       14 energy=    -4139.9858145700
 tryconnect> Will not repeat search for TS      7 same as TS     14
 isnewts> transition state is the same as number       14 energy=    -4139.9858145700
 tryconnect> Will not repeat search for TS      8 same as TS     14
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      9 same as TS     15
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS     12 same as TS     15
 isnewts> transition state is the same as number       19 energy=    -4122.0741383942
 tryconnect> Will not repeat search for TS     14 same as TS     19
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS     15 same as TS      2

 >>>>>  Path run for ts 28 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4091.49226366566       -0.128007789407548        0.954915028160108E-02
 Plus  side of path:                     134 steps. Energy=    -4091.607949       time=       0.62
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4091.51926084325       -0.155004967002242       -0.954915028160108E-02
 Minus side of path:                     147 steps. Energy=    -4092.430079       time=       0.64
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4091.6079495 0.24369        -4091.3642559  1.0658        -4092.4300791   0.077   0.075   7.410   3.239
        *NEW* (Placed in 37)                                    *NEW* (Placed in 38)
 addnewmin> Distance between minima     0.430475 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4091.607949    
 addnewmin> Distance between minima     0.400691 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4091.607949    
 addnewmin> Distance between minima     0.401395 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4091.607949    
 addnewmin> Distance between minima     0.383331 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4091.607949    
 addnewmin> Distance between minima     0.379385 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4091.607949    
 addnewmin> Distance between minima     0.432275 is less than tolerance
 addnewmin> Energies are     -4120.988414        -4091.607949    
 addnewmin> Distance between minima     0.472967 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4091.607949    
 addnewmin> Distance between minima     0.488278 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4091.607949    
 addnewmin> Distance between minima     0.442070 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4092.430079    
 addnewmin> Distance between minima     0.399877 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4092.430079    
 addnewmin> Distance between minima     0.400143 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4092.430079    
 addnewmin> Distance between minima     0.381003 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4092.430079    
 addnewmin> Distance between minima     0.377909 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4092.430079    
 addnewmin> Distance between minima     0.431764 is less than tolerance
 addnewmin> Energies are     -4120.988414        -4092.430079    
 addnewmin> Distance between minima     0.481825 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4092.430079    
 addnewmin> Distance between minima     0.497946 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4092.430079    
 addnewmin> Distance between minima     0.075159 is less than tolerance
 addnewmin> Energies are     -4091.607949        -4092.430079    
 Connection established between members of the U set.

 >>>>>  Path run for ts 29 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4086.51953070068        -1.94395431358544        0.954915028160108E-02
 Plus  side of path:                     153 steps. Energy=    -4121.997361       time=       0.68
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4084.96372021888       -0.388143831786692       -0.954915028160108E-02
 Minus side of path:                     151 steps. Energy=    -4091.122171       time=       0.63
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.9973611  37.422        -4084.5755764  6.5466        -4091.1221707   0.377   0.345   2.817   8.521
        Known (#23)                                             *NEW* (Placed in 39)
 addnewmin> Distance between minima     0.389815 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4091.122171    
 addnewmin> Distance between minima     0.344767 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4091.122171    
 addnewmin> Distance between minima     0.344524 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4091.122171    
 addnewmin> Distance between minima     0.324891 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4091.122171    
 addnewmin> Distance between minima     0.322864 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4091.122171    
 addnewmin> Distance between minima     0.376209 is less than tolerance
 addnewmin> Energies are     -4120.988414        -4091.122171    
 addnewmin> Distance between minima     0.482923 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4091.122171    
 addnewmin> Distance between minima     0.498971 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4091.122171    
 addnewmin> Distance between minima     0.122313 is less than tolerance
 addnewmin> Energies are     -4091.607949        -4091.122171    
 addnewmin> Distance between minima     0.086581 is less than tolerance
 addnewmin> Energies are     -4092.430079        -4091.122171    
 Connection established between members of the U set.

 >>>>>  Path run for ts 30 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4112.14119828395       -0.100737661086896E-01    0.954915028160108E-02
 Plus  side of path:                     188 steps. Energy=    -4153.312019       time=       0.97
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4112.14125695153       -0.101324336928883E-01   -0.954915028160108E-02
 Minus side of path:                     168 steps. Energy=    -4121.997361       time=       0.72
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4153.3120188  41.181        -4112.1311245  9.8662        -4121.9973611   1.156   1.020   5.522   4.346
        *NEW* (Placed in 40)                                    Known (#23)
 Connection established between members of the U set.

 >>>>>  Path run for ts 31 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4129.84906868472       -0.126918735359141E-01    0.954915028160108E-02
 Plus  side of path:                     165 steps. Energy=    -4140.510718       time=       0.80
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4129.84893813435       -0.125613231648458E-01   -0.954915028160108E-02
 Minus side of path:                     186 steps. Energy=    -4171.839032       time=       0.95
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.5107178  10.674        -4129.8363768  42.003        -4171.8390323   1.205   1.025   5.158   4.653
        Known (#12)                                             *NEW* (Placed in 41)
 addnewmin> Distance between minima     0.321023 is less than tolerance
 addnewmin> Energies are     -4152.757646        -4171.839032    
 addnewmin> Distance between minima     0.487970 is less than tolerance
 addnewmin> Energies are     -4153.312019        -4171.839032    
 Connection established between members of the U set.

 >>>>>  Path run for ts 32 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4140.26295831762       -0.101663231290331        0.954915028160108E-02
 Plus  side of path:                     138 steps. Energy=    -4140.713382       time=       0.63
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4140.30250821118       -0.141213124850765       -0.954915028160108E-02
 Minus side of path:                     147 steps. Energy=    -4140.914591       time=       0.62
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.7133825 0.55209        -4140.1612951 0.75330        -4140.9145907   0.106   0.105   5.896   4.070
        Known (#20)                                             Known (#21)
 Connection established between members of the U set.

 >>>>>  Path run for ts 33 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4139.49686964821       -0.160336580143849        0.954915028160108E-02
 Plus  side of path:                     147 steps. Energy=    -4140.031775       time=       0.67
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4139.48097069909       -0.144437631020082       -0.954915028160108E-02
 Minus side of path:                     140 steps. Energy=    -4139.588378       time=       0.59
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.0317749 0.69524        -4139.3365331 0.25184        -4139.5883778   0.066   0.064   6.525   3.678
        *NEW* (Placed in 42)                                    *NEW* (Placed in 43)
 addnewmin> Distance between minima     0.304761 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.031775    
 addnewmin> Distance between minima     0.471992 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4140.031775    
 addnewmin> Distance between minima     0.320615 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4140.031775    
 addnewmin> Distance between minima     0.336634 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4140.031775    
 addnewmin> Distance between minima     0.343172 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4140.031775    
 addnewmin> Distance between minima     0.293186 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.031775    
 addnewmin> Distance between minima     0.480432 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4140.031775    
 addnewmin> Distance between minima     0.479363 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4140.031775    
 addnewmin> Distance between minima     0.102029 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4140.031775    
 addnewmin> Distance between minima     0.131174 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4140.031775    
 addnewmin> Distance between minima     0.129101 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4140.031775    
 addnewmin> Distance between minima     0.083067 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4140.031775    
 addnewmin> Distance between minima     0.280978 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4140.031775    
 addnewmin> Distance between minima     0.217280 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4140.031775    
 addnewmin> Distance between minima     0.113399 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4140.031775    
 addnewmin> Distance between minima     0.053054 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4140.031775    
 addnewmin> Distance between minima     0.159687 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4140.031775    
 addnewmin> Distance between minima     0.140221 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4140.031775    
 addnewmin> Distance between minima     0.078764 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4140.031775    
 addnewmin> Distance between minima     0.127754 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4140.031775    
 addnewmin> Distance between minima     0.481596 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4140.031775    
 addnewmin> Distance between minima     0.477199 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4140.031775    
 addnewmin> Distance between minima     0.480090 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4140.031775    
 addnewmin> Distance between minima     0.324513 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4140.031775    
 addnewmin> Distance between minima     0.340908 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4140.031775    
 addnewmin> Distance between minima     0.482148 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4140.031775    
 addnewmin> Distance between minima     0.486042 is less than tolerance
 addnewmin> Energies are     -4120.988414        -4140.031775    
 addnewmin> Distance between minima     0.136246 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4140.031775    
 addnewmin> Distance between minima     0.092398 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4140.031775    
 addnewmin> Distance between minima     0.364926 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4140.031775    
 addnewmin> Distance between minima     0.377596 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4140.031775    
 addnewmin> Distance between minima     0.314825 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4140.031775    
 addnewmin> Distance between minima     0.327391 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4140.031775    
 addnewmin> Distance between minima     0.305818 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4139.588378    
 addnewmin> Distance between minima     0.464821 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4139.588378    
 addnewmin> Distance between minima     0.308686 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4139.588378    
 addnewmin> Distance between minima     0.325084 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4139.588378    
 addnewmin> Distance between minima     0.332312 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4139.588378    
 addnewmin> Distance between minima     0.294834 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4139.588378    
 addnewmin> Distance between minima     0.496032 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4139.588378    
 addnewmin> Distance between minima     0.495130 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4139.588378    
 addnewmin> Distance between minima     0.066797 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4139.588378    
 addnewmin> Distance between minima     0.088069 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4139.588378    
 addnewmin> Distance between minima     0.112740 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4139.588378    
 addnewmin> Distance between minima     0.053447 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4139.588378    
 addnewmin> Distance between minima     0.290720 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4139.588378    
 addnewmin> Distance between minima     0.230259 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4139.588378    
 addnewmin> Distance between minima     0.130887 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4139.588378    
 addnewmin> Distance between minima     0.083390 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4139.588378    
 addnewmin> Distance between minima     0.128184 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4139.588378    
 addnewmin> Distance between minima     0.117443 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4139.588378    
 addnewmin> Distance between minima     0.106421 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4139.588378    
 addnewmin> Distance between minima     0.146916 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4139.588378    
 addnewmin> Distance between minima     0.476798 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4139.588378    
 addnewmin> Distance between minima     0.480813 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4139.588378    
 addnewmin> Distance between minima     0.484404 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4139.588378    
 addnewmin> Distance between minima     0.309465 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4139.588378    
 addnewmin> Distance between minima     0.326458 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4139.588378    
 addnewmin> Distance between minima     0.477315 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4139.588378    
 addnewmin> Distance between minima     0.479303 is less than tolerance
 addnewmin> Energies are     -4120.988414        -4139.588378    
 addnewmin> Distance between minima     0.121757 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4139.588378    
 addnewmin> Distance between minima     0.068476 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4139.588378    
 addnewmin> Distance between minima     0.361114 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4139.588378    
 addnewmin> Distance between minima     0.357234 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4139.588378    
 addnewmin> Distance between minima     0.317751 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4139.588378    
 addnewmin> Distance between minima     0.316262 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4139.588378    
 addnewmin> Distance between minima     0.064025 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4139.588378    
 Connection established between members of the U set.

 >>>>>  Path run for ts 34 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4148.82980282863       -0.141847584158313        0.954915028160108E-02
 Plus  side of path:                     144 steps. Energy=    -4149.675156       time=       0.64
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4148.77938989958       -0.914346551098788E-01   -0.954915028160108E-02
 Minus side of path:                     138 steps. Energy=    -4149.135169       time=       0.57
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4149.6751558 0.98720        -4148.6879552 0.44721        -4149.1351694   0.110   0.108   5.968   4.022
        Known (#9)                                              Known (#8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 35 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4122.21848191922       -0.376331622219368E-01    0.954915028160108E-02
 Plus  side of path:                     133 steps. Energy=    -4122.342134       time=       0.61
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4122.25080276929       -0.699540122977851E-01   -0.954915028160108E-02
 Minus side of path:                     131 steps. Energy=    -4122.784881       time=       0.56
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4122.3421337 0.16128        -4122.1808488 0.60403        -4122.7848814   0.094   0.094   5.587   4.295
        *NEW* (Placed in 44)                                    Known (#1)
 addnewmin> Distance between minima     0.093841 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4122.342134    
 addnewmin> Distance between minima     0.110072 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4122.342134    
 addnewmin> Distance between minima     0.064012 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4122.342134    
 addnewmin> Distance between minima     0.074826 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4122.342134    
 addnewmin> Distance between minima     0.078415 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4122.342134    
 addnewmin> Distance between minima     0.340871 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4122.342134    
 addnewmin> Distance between minima     0.340199 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4122.342134    
 addnewmin> Distance between minima     0.362523 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4122.342134    
 addnewmin> Distance between minima     0.333783 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4122.342134    
 addnewmin> Distance between minima     0.447862 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4122.342134    
 addnewmin> Distance between minima     0.363371 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4122.342134    
 addnewmin> Distance between minima     0.333313 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4122.342134    
 addnewmin> Distance between minima     0.366770 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4122.342134    
 addnewmin> Distance between minima     0.368197 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4122.342134    
 addnewmin> Distance between minima     0.333830 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4122.342134    
 addnewmin> Distance between minima     0.363640 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4122.342134    
 addnewmin> Distance between minima     0.124934 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4122.342134    
 addnewmin> Distance between minima     0.089869 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4122.342134    
 addnewmin> Distance between minima     0.361250 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4122.342134    
 addnewmin> Distance between minima     0.332224 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4122.342134    
 addnewmin> Distance between minima     0.490425 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4122.342134    
 addnewmin> Distance between minima     0.491360 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4122.342134    
 addnewmin> Distance between minima     0.108561 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4122.342134    
 addnewmin> Distance between minima     0.116734 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4122.342134    
 addnewmin> Distance between minima     0.321295 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4122.342134    
 addnewmin> Distance between minima     0.322060 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4122.342134    
 Unconnected minimum 44 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 44 minima and 35 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1.7985    
 decide> The unconnected minima in the chain and their distances are:
     2        0.59    44 
 

 tryconnect> 500-iteration DNEB run for minima 2_F and 44_S using 50 images  (DNEB attempt #1)  ...
 imageredistribution> total distance=     2.298434860     regular spacing     0.4506735020E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     2.998922300     regular spacing     0.5880239804E-01
 lbfgs> Images equispaced at      400 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    188.461349000000     
 Double-ended search iterations= 500 RMS= 3.0072 Dev= 57.83% S= 3.78 time= 188.46
 Following   12 images are candidates for TS:    5    9   11   14   18   20   26   28   32   36   39   43
  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         44
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         37
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         43
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         83
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         35
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         60
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         66
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         43
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         24
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         34
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         65
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         24
 DNEB run yielded 12 true transition state(s) time=    356.67
 Energies:
  -4121.27049627845     
  -4121.27049627845     
  -4111.14199291565     
  -4120.72960979986     
  -4140.31896994198     
  -4139.91935125303     
  -4133.33221295665     
  -4139.82799833384     
  -4140.31896994198     
  -4122.26222496372     
  -4121.85261273988     
  -4122.26222496372     
 isnewts> transition state is the same as number       16 energy=    -4121.2704962784
 tryconnect> Will not repeat search for TS      1 same as TS     16
 isnewts> transition state is the same as number       16 energy=    -4121.2704962784
 tryconnect> Will not repeat search for TS      2 same as TS     16
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      5 same as TS     15
 isnewts> transition state is the same as number        9 energy=    -4139.8279983338
 tryconnect> Will not repeat search for TS      8 same as TS      9
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      9 same as TS     15
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS     10 same as TS      2
 isnewts> transition state is the same as number        4 energy=    -4121.8526127399
 tryconnect> Will not repeat search for TS     11 same as TS      4
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS     12 same as TS      2

 >>>>>  Path run for ts 36 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4111.15514542879       -0.131525131364469E-01    0.954915028160108E-02
 Plus  side of path:                     173 steps. Energy=    -4153.312019       time=       0.84
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4111.15522103609       -0.132281204350875E-01   -0.954915028160108E-02
 Minus side of path:                     159 steps. Energy=    -4121.467541       time=       0.67
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4153.3120188  42.170        -4111.1419929  10.326        -4121.4675408   1.208   1.026   5.294   4.534
        Known (#40)                                             Known (#22)
 Connection established between members of the U set.

 >>>>>  Path run for ts 37 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4120.88078019696       -0.151170397105489        0.954915028160108E-02
 Plus  side of path:                     144 steps. Energy=    -4121.997361       time=       0.66
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4120.78570633654       -0.560965366857999E-01   -0.809016994418406E-02
 Minus side of path:                     146 steps. Energy=    -4120.817766       time=       0.61
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.9973611  1.2678        -4120.7296098 0.88156E-01    -4120.8177659   0.072   0.071   8.223   2.919
        Known (#23)                                             *NEW* (Placed in 45)
 addnewmin> Distance between minima     0.088076 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4120.817766    
 addnewmin> Distance between minima     0.469751 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4120.817766    
 addnewmin> Distance between minima     0.476518 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4120.817766    
 addnewmin> Distance between minima     0.491585 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4120.817766    
 addnewmin> Distance between minima     0.466151 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4120.817766    
 addnewmin> Distance between minima     0.488357 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4120.817766    
 addnewmin> Distance between minima     0.462212 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4120.817766    
 addnewmin> Distance between minima     0.494301 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4120.817766    
 addnewmin> Distance between minima     0.466033 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4120.817766    
 addnewmin> Distance between minima     0.492059 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4120.817766    
 addnewmin> Distance between minima     0.093821 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4120.817766    
 addnewmin> Distance between minima     0.070605 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4120.817766    
 addnewmin> Distance between minima     0.485678 is less than tolerance
 addnewmin> Energies are     -4113.186389        -4120.817766    
 addnewmin> Distance between minima     0.456962 is less than tolerance
 addnewmin> Energies are     -4117.241813        -4120.817766    
 addnewmin> Distance between minima     0.091158 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4120.817766    
 addnewmin> Distance between minima     0.102725 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4120.817766    
 addnewmin> Distance between minima     0.112134 is less than tolerance
 addnewmin> Energies are     -4120.988414        -4120.817766    
 addnewmin> Distance between minima     0.494509 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4120.817766    
 addnewmin> Distance between minima     0.468867 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4120.817766    
 addnewmin> Distance between minima     0.400324 is less than tolerance
 addnewmin> Energies are     -4091.607949        -4120.817766    
 addnewmin> Distance between minima     0.412061 is less than tolerance
 addnewmin> Energies are     -4092.430079        -4120.817766    
 addnewmin> Distance between minima     0.360103 is less than tolerance
 addnewmin> Energies are     -4091.122171        -4120.817766    
 addnewmin> Distance between minima     0.462414 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4120.817766    
 addnewmin> Distance between minima     0.465869 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4120.817766    
 Connection established between members of the U set.

 >>>>>  Path run for ts 38 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4139.97676443383       -0.574131808025413E-01    0.809016994418406E-02
 Plus  side of path:                     141 steps. Energy=    -4140.015027       time=       0.66
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4140.05992907928       -0.140577826247863       -0.954915028160108E-02
 Minus side of path:                     146 steps. Energy=    -4140.510718       time=       0.64
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.0150267 0.95675E-01    -4139.9193513 0.59137        -4140.5107178   0.058   0.057   6.276   3.824
        *NEW* (Placed in 46)                                    Known (#12)
 addnewmin> Distance between minima     0.308134 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.015027    
 addnewmin> Distance between minima     0.498834 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4140.015027    
 addnewmin> Distance between minima     0.311826 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4140.015027    
 addnewmin> Distance between minima     0.357960 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4140.015027    
 addnewmin> Distance between minima     0.364305 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4140.015027    
 addnewmin> Distance between minima     0.318731 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.015027    
 addnewmin> Distance between minima     0.476589 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4140.015027    
 addnewmin> Distance between minima     0.479649 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4140.015027    
 addnewmin> Distance between minima     0.138180 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4140.015027    
 addnewmin> Distance between minima     0.151488 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4140.015027    
 addnewmin> Distance between minima     0.056840 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4140.015027    
 addnewmin> Distance between minima     0.130328 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4140.015027    
 addnewmin> Distance between minima     0.233047 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4140.015027    
 addnewmin> Distance between minima     0.221212 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4140.015027    
 addnewmin> Distance between minima     0.086700 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4140.015027    
 addnewmin> Distance between minima     0.145559 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4140.015027    
 addnewmin> Distance between minima     0.087888 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4140.015027    
 addnewmin> Distance between minima     0.069778 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4140.015027    
 addnewmin> Distance between minima     0.159947 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4140.015027    
 addnewmin> Distance between minima     0.109143 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4140.015027    
 addnewmin> Distance between minima     0.313611 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4140.015027    
 addnewmin> Distance between minima     0.360042 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4140.015027    
 addnewmin> Distance between minima     0.070719 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4140.015027    
 addnewmin> Distance between minima     0.136264 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4140.015027    
 addnewmin> Distance between minima     0.366367 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4140.015027    
 addnewmin> Distance between minima     0.363014 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4140.015027    
 addnewmin> Distance between minima     0.320045 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4140.015027    
 addnewmin> Distance between minima     0.318922 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4140.015027    
 addnewmin> Distance between minima     0.131190 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4140.015027    
 addnewmin> Distance between minima     0.114645 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4140.015027    
 addnewmin> Distance between minima     0.354803 is less than tolerance
 addnewmin> Energies are     -4122.342134        -4140.015027    
 addnewmin> Distance between minima     0.499046 is less than tolerance
 addnewmin> Energies are     -4120.817766        -4140.015027    
 Connection established between members of the U set.

 >>>>>  Path run for ts 39 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4133.38251702579       -0.503040691410206E-01    0.954915028160108E-02
 Plus  side of path:                     150 steps. Energy=    -4135.120760       time=       0.66
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4133.33221335712       -0.400471435568761E-06   -0.450849718398924E-03
 Minus side of path:                     121 steps. Energy=    -4133.332217       time=       0.50
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4135.1207604  1.7885        -4133.3322130 0.38536E-05    -4133.3322168   0.082   0.082   6.290   3.815
        *NEW* (Placed in 47)                                    *NEW* (Placed in 48)
 addnewmin> Distance between minima     0.404400 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4135.120760    
 addnewmin> Distance between minima     0.425620 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4135.120760    
 addnewmin> Distance between minima     0.402498 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4135.120760    
 addnewmin> Distance between minima     0.405517 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4135.120760    
 addnewmin> Distance between minima     0.462679 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4135.120760    
 addnewmin> Distance between minima     0.444852 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4135.120760    
 addnewmin> Distance between minima     0.421658 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4135.120760    
 addnewmin> Distance between minima     0.425092 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4135.120760    
 addnewmin> Distance between minima     0.420625 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4135.120760    
 addnewmin> Distance between minima     0.400844 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4135.120760    
 addnewmin> Distance between minima     0.438595 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4135.120760    
 addnewmin> Distance between minima     0.435803 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4135.120760    
 addnewmin> Distance between minima     0.468855 is less than tolerance
 addnewmin> Energies are     -4117.241813        -4135.120760    
 addnewmin> Distance between minima     0.410266 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4135.120760    
 addnewmin> Distance between minima     0.412517 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4135.120760    
 addnewmin> Distance between minima     0.428560 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4135.120760    
 addnewmin> Distance between minima     0.409239 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4135.120760    
 addnewmin> Distance between minima     0.408874 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4135.120760    
 addnewmin> Distance between minima     0.404571 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4133.332217    
 addnewmin> Distance between minima     0.429172 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4133.332217    
 addnewmin> Distance between minima     0.394179 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4133.332217    
 addnewmin> Distance between minima     0.398126 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4133.332217    
 addnewmin> Distance between minima     0.450570 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4133.332217    
 addnewmin> Distance between minima     0.432672 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4133.332217    
 addnewmin> Distance between minima     0.407698 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4133.332217    
 addnewmin> Distance between minima     0.412113 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4133.332217    
 addnewmin> Distance between minima     0.422991 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4133.332217    
 addnewmin> Distance between minima     0.400138 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4133.332217    
 addnewmin> Distance between minima     0.420092 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4133.332217    
 addnewmin> Distance between minima     0.416337 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4133.332217    
 addnewmin> Distance between minima     0.495207 is less than tolerance
 addnewmin> Energies are     -4113.186389        -4133.332217    
 addnewmin> Distance between minima     0.474457 is less than tolerance
 addnewmin> Energies are     -4117.241813        -4133.332217    
 addnewmin> Distance between minima     0.397766 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4133.332217    
 addnewmin> Distance between minima     0.400928 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4133.332217    
 addnewmin> Distance between minima     0.467452 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4133.332217    
 addnewmin> Distance between minima     0.475756 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4133.332217    
 addnewmin> Distance between minima     0.416011 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4133.332217    
 addnewmin> Distance between minima     0.402220 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4133.332217    
 addnewmin> Distance between minima     0.400910 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4133.332217    
 addnewmin> Distance between minima     0.081849 is less than tolerance
 addnewmin> Energies are     -4135.120760        -4133.332217    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 48 minima and 39 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1.8020    
 decide> The unconnected minima in the chain and their distances are:
     2        0.59     4 
 

 tryconnect> 500-iteration DNEB run for minima 2_F and 4_S using 50 images  (DNEB attempt #1)  ...
 imageredistribution> total distance=     1.782169197     regular spacing     0.3494449405E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     2.744165157     regular spacing     0.5380715995E-01
 lbfgs> Images equispaced at      400 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    234.982277000000     
 Double-ended search iterations= 500 RMS= 8.2132 Dev= 24.54% S= 2.52 time= 234.98
 Following    9 images are candidates for TS:    3    9   20   24   26   33   42   45   49
  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         54
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         40
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         22
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         24
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         51
 Converged to TS (number of iterations):         17
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         40
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         35
 DNEB run yielded 9 true transition state(s) time=    163.72
 Energies:
  -4120.25278912313     
  -4120.96450514547     
  -4140.31896994198     
  -4140.31896994198     
  -4140.31896994198     
  -4122.26222496373     
  -4122.26222496372     
  -4121.46601258061     
  -4122.01708211330     
 isnewts> transition state is the same as number       22 energy=    -4120.9645051455
 tryconnect> Will not repeat search for TS      2 same as TS     22
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      3 same as TS     15
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      4 same as TS     15
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      5 same as TS     15
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS      6 same as TS      2
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS      7 same as TS      2
 isnewts> transition state is the same as number       27 energy=    -4122.0170821133
 tryconnect> Will not repeat search for TS      9 same as TS     27

 >>>>>  Path run for ts 40 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4120.40830672726       -0.155517604124725        0.954915028160108E-02
 Plus  side of path:                     152 steps. Energy=    -4121.467541       time=       0.68
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4120.32855013720       -0.757610140681209E-01   -0.899186938179785E-02
 Minus side of path:                     139 steps. Energy=    -4120.373946       time=       0.58
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.4675408  1.2148        -4120.2527891 0.12116        -4120.3739459   0.072   0.071   8.224   2.918
        Known (#22)                                             *NEW* (Placed in 49)
 addnewmin> Distance between minima     0.042619 is less than tolerance
 addnewmin> Energies are     -4119.918653        -4120.373946    
 addnewmin> Distance between minima     0.463919 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4120.373946    
 addnewmin> Distance between minima     0.467024 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4120.373946    
 addnewmin> Distance between minima     0.488233 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4120.373946    
 addnewmin> Distance between minima     0.462424 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4120.373946    
 addnewmin> Distance between minima     0.493277 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4120.373946    
 addnewmin> Distance between minima     0.467165 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4120.373946    
 addnewmin> Distance between minima     0.491588 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4120.373946    
 addnewmin> Distance between minima     0.488934 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4120.373946    
 addnewmin> Distance between minima     0.471982 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4120.373946    
 addnewmin> Distance between minima     0.497928 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4120.373946    
 addnewmin> Distance between minima     0.070842 is less than tolerance
 addnewmin> Energies are     -4121.467541        -4120.373946    
 addnewmin> Distance between minima     0.095770 is less than tolerance
 addnewmin> Energies are     -4121.997361        -4120.373946    
 addnewmin> Distance between minima     0.492041 is less than tolerance
 addnewmin> Energies are     -4113.186389        -4120.373946    
 addnewmin> Distance between minima     0.441701 is less than tolerance
 addnewmin> Energies are     -4117.241813        -4120.373946    
 addnewmin> Distance between minima     0.115024 is less than tolerance
 addnewmin> Energies are     -4121.830509        -4120.373946    
 addnewmin> Distance between minima     0.082434 is less than tolerance
 addnewmin> Energies are     -4120.915556        -4120.373946    
 addnewmin> Distance between minima     0.082363 is less than tolerance
 addnewmin> Energies are     -4120.988414        -4120.373946    
 addnewmin> Distance between minima     0.491423 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4120.373946    
 addnewmin> Distance between minima     0.465402 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4120.373946    
 addnewmin> Distance between minima     0.399423 is less than tolerance
 addnewmin> Energies are     -4091.607949        -4120.373946    
 addnewmin> Distance between minima     0.411660 is less than tolerance
 addnewmin> Energies are     -4092.430079        -4120.373946    
 addnewmin> Distance between minima     0.360245 is less than tolerance
 addnewmin> Energies are     -4091.122171        -4120.373946    
 addnewmin> Distance between minima     0.467360 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4120.373946    
 addnewmin> Distance between minima     0.462121 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4120.373946    
 addnewmin> Distance between minima     0.063196 is less than tolerance
 addnewmin> Energies are     -4120.817766        -4120.373946    
 addnewmin> Distance between minima     0.495670 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4120.373946    
 Connection established between members of the U set.

 >>>>>  Path run for ts 41 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4121.50952231820       -0.435097375902842E-01    0.954915028160108E-02
 Plus  side of path:                     143 steps. Energy=    -4121.875975       time=       0.66
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4121.46647696292       -0.464382304926403E-03   -0.281152949311806E-02
 Minus side of path:                     126 steps. Energy=    -4121.467004       time=       0.53
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.8759748 0.40996        -4121.4660126 0.99164E-03    -4121.4670042   0.036   0.036   9.152   2.622
        Known (#7)                                              *NEW* (Placed in 50)
 addnewmin> Distance between minima     0.084611 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4121.467004    
 addnewmin> Distance between minima     0.108005 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4121.467004    
 addnewmin> Distance between minima     0.112753 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4121.467004    
 addnewmin> Distance between minima     0.117966 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4121.467004    
 addnewmin> Distance between minima     0.035830 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4121.467004    
 addnewmin> Distance between minima     0.307754 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4121.467004    
 addnewmin> Distance between minima     0.308674 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4121.467004    
 addnewmin> Distance between minima     0.318147 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4121.467004    
 addnewmin> Distance between minima     0.299186 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4121.467004    
 addnewmin> Distance between minima     0.464000 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4121.467004    
 addnewmin> Distance between minima     0.408844 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4121.467004    
 addnewmin> Distance between minima     0.318065 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4121.467004    
 addnewmin> Distance between minima     0.297902 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4121.467004    
 addnewmin> Distance between minima     0.325162 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4121.467004    
 addnewmin> Distance between minima     0.325300 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4121.467004    
 addnewmin> Distance between minima     0.297872 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4121.467004    
 addnewmin> Distance between minima     0.317877 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4121.467004    
 addnewmin> Distance between minima     0.125342 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4121.467004    
 addnewmin> Distance between minima     0.131242 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4121.467004    
 addnewmin> Distance between minima     0.316336 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4121.467004    
 addnewmin> Distance between minima     0.297009 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4121.467004    
 addnewmin> Distance between minima     0.458453 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4121.467004    
 addnewmin> Distance between minima     0.461198 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4121.467004    
 addnewmin> Distance between minima     0.098844 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4121.467004    
 addnewmin> Distance between minima     0.113435 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4121.467004    
 addnewmin> Distance between minima     0.291921 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4121.467004    
 addnewmin> Distance between minima     0.293630 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4121.467004    
 addnewmin> Distance between minima     0.087113 is less than tolerance
 addnewmin> Energies are     -4122.342134        -4121.467004    
 addnewmin> Distance between minima     0.316207 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4121.467004    
 Unconnected minimum 50 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 50 minima and 41 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1.7602    
 decide> The unconnected minima in the chain and their distances are:
     2        0.57    50 
 

 tryconnect> 500-iteration DNEB run for minima 2_F and 50_S using 50 images  (DNEB attempt #1)  ...
 imageredistribution> total distance=     2.291607309     regular spacing     0.4493347665E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     2.795827731     regular spacing     0.5482015159E-01
 lbfgs> Images equispaced at      400 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    213.373562000001     
 Double-ended search iterations= 500 RMS= 2.3944 Dev= 78.63% S= 2.84 time= 213.37
 Following    7 images are candidates for TS:    8   15   22   24   29   35   43
  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         48
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         35
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         49
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         33
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         29
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         29
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         26
 DNEB run yielded 7 true transition state(s) time=    133.60
 Energies:
  -4121.27049627845     
  -4140.29232364949     
  -4154.79605045522     
  -4136.12306978198     
  -4122.26222496372     
  -4122.07413839422     
  -4122.26222496372     
 isnewts> transition state is the same as number       16 energy=    -4121.2704962785
 tryconnect> Will not repeat search for TS      1 same as TS     16
 isnewts> transition state is the same as number       10 energy=    -4140.2923236495
 tryconnect> Will not repeat search for TS      2 same as TS     10
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS      5 same as TS      2
 isnewts> transition state is the same as number       19 energy=    -4122.0741383942
 tryconnect> Will not repeat search for TS      6 same as TS     19
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS      7 same as TS      2

 >>>>>  Path run for ts 42 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4154.92798991542       -0.131939460196008        0.954915028160108E-02
 Plus  side of path:                     137 steps. Energy=    -4155.312227       time=       0.65
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4154.80456974230       -0.851928708107152E-02   -0.517220926915742E-02
 Minus side of path:                     139 steps. Energy=    -4154.820863       time=       0.61
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4155.3122271 0.51618        -4154.7960505 0.24812E-01    -4154.8208626   0.044   0.043   6.226   3.855
        *NEW* (Placed in 51)                                    *NEW* (Placed in 52)
 addnewmin> Distance between minima     0.437225 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4155.312227    
 addnewmin> Distance between minima     0.432844 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4155.312227    
 addnewmin> Distance between minima     0.475686 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4155.312227    
 addnewmin> Distance between minima     0.393325 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4155.312227    
 addnewmin> Distance between minima     0.395648 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4155.312227    
 addnewmin> Distance between minima     0.310217 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4155.312227    
 addnewmin> Distance between minima     0.390093 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4155.312227    
 addnewmin> Distance between minima     0.348584 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4155.312227    
 addnewmin> Distance between minima     0.410315 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4155.312227    
 addnewmin> Distance between minima     0.327247 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4155.312227    
 addnewmin> Distance between minima     0.404444 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4155.312227    
 addnewmin> Distance between minima     0.314412 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4155.312227    
 addnewmin> Distance between minima     0.313807 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4155.312227    
 addnewmin> Distance between minima     0.408878 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4155.312227    
 addnewmin> Distance between minima     0.332504 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4155.312227    
 addnewmin> Distance between minima     0.435109 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4155.312227    
 addnewmin> Distance between minima     0.310272 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4155.312227    
 addnewmin> Distance between minima     0.390119 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4155.312227    
 addnewmin> Distance between minima     0.480310 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4155.312227    
 addnewmin> Distance between minima     0.471341 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4155.312227    
 addnewmin> Distance between minima     0.445168 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4155.312227    
 addnewmin> Distance between minima     0.436331 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4155.312227    
 addnewmin> Distance between minima     0.406836 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4155.312227    
 addnewmin> Distance between minima     0.393322 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4155.312227    
 addnewmin> Distance between minima     0.304740 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4155.312227    
 addnewmin> Distance between minima     0.465502 is less than tolerance
 addnewmin> Energies are     -4121.467004        -4155.312227    
 addnewmin> Distance between minima     0.442325 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4154.820863    
 addnewmin> Distance between minima     0.435613 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4154.820863    
 addnewmin> Distance between minima     0.480341 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4154.820863    
 addnewmin> Distance between minima     0.390234 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4154.820863    
 addnewmin> Distance between minima     0.390958 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4154.820863    
 addnewmin> Distance between minima     0.312718 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4154.820863    
 addnewmin> Distance between minima     0.391516 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4154.820863    
 addnewmin> Distance between minima     0.353076 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4154.820863    
 addnewmin> Distance between minima     0.413867 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4154.820863    
 addnewmin> Distance between minima     0.332734 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4154.820863    
 addnewmin> Distance between minima     0.408316 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4154.820863    
 addnewmin> Distance between minima     0.309375 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4154.820863    
 addnewmin> Distance between minima     0.310650 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4154.820863    
 addnewmin> Distance between minima     0.416038 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4154.820863    
 addnewmin> Distance between minima     0.341950 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4154.820863    
 addnewmin> Distance between minima     0.433563 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4154.820863    
 addnewmin> Distance between minima     0.316118 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4154.820863    
 addnewmin> Distance between minima     0.394240 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4154.820863    
 addnewmin> Distance between minima     0.489034 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4154.820863    
 addnewmin> Distance between minima     0.453405 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4154.820863    
 addnewmin> Distance between minima     0.441760 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4154.820863    
 addnewmin> Distance between minima     0.410562 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4154.820863    
 addnewmin> Distance between minima     0.394625 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4154.820863    
 addnewmin> Distance between minima     0.307225 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4154.820863    
 addnewmin> Distance between minima     0.470337 is less than tolerance
 addnewmin> Energies are     -4121.467004        -4154.820863    
 addnewmin> Distance between minima     0.042753 is less than tolerance
 addnewmin> Energies are     -4155.312227        -4154.820863    
 Connection established between members of the U set.

 >>>>>  Path run for ts 43 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4136.30040386323       -0.177334081251502        0.954915028160108E-02
 Plus  side of path:                     148 steps. Energy=    -4140.510718       time=       0.69
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4137.05710391579       -0.934034133812929       -0.954915028160108E-02
 Minus side of path:                     157 steps. Energy=    -4148.427581       time=       0.66
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.5107178  4.3876        -4136.1230698  12.305        -4148.4275812   0.319   0.186   2.957   8.115
        Known (#12)                                             *NEW* (Placed in 53)
 addnewmin> Distance between minima     0.414393 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4148.427581    
 addnewmin> Distance between minima     0.420573 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4148.427581    
 addnewmin> Distance between minima     0.452843 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4148.427581    
 addnewmin> Distance between minima     0.459068 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4148.427581    
 addnewmin> Distance between minima     0.415539 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4148.427581    
 addnewmin> Distance between minima     0.496359 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4148.427581    
 addnewmin> Distance between minima     0.205208 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4148.427581    
 addnewmin> Distance between minima     0.218764 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4148.427581    
 addnewmin> Distance between minima     0.186095 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4148.427581    
 addnewmin> Distance between minima     0.202152 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4148.427581    
 addnewmin> Distance between minima     0.144292 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4148.427581    
 addnewmin> Distance between minima     0.064842 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4148.427581    
 addnewmin> Distance between minima     0.191192 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4148.427581    
 addnewmin> Distance between minima     0.207696 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4148.427581    
 addnewmin> Distance between minima     0.200536 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4148.427581    
 addnewmin> Distance between minima     0.188347 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4148.427581    
 addnewmin> Distance between minima     0.220030 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4148.427581    
 addnewmin> Distance between minima     0.204920 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4148.427581    
 addnewmin> Distance between minima     0.420984 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4148.427581    
 addnewmin> Distance between minima     0.453577 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4148.427581    
 addnewmin> Distance between minima     0.193692 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4148.427581    
 addnewmin> Distance between minima     0.208436 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4148.427581    
 addnewmin> Distance between minima     0.408889 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4148.427581    
 addnewmin> Distance between minima     0.409433 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4148.427581    
 addnewmin> Distance between minima     0.424488 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4148.427581    
 addnewmin> Distance between minima     0.427150 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4148.427581    
 addnewmin> Distance between minima     0.223886 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4148.427581    
 addnewmin> Distance between minima     0.218301 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4148.427581    
 addnewmin> Distance between minima     0.447483 is less than tolerance
 addnewmin> Energies are     -4122.342134        -4148.427581    
 addnewmin> Distance between minima     0.210114 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4148.427581    
 addnewmin> Distance between minima     0.424927 is less than tolerance
 addnewmin> Energies are     -4135.120760        -4148.427581    
 addnewmin> Distance between minima     0.418166 is less than tolerance
 addnewmin> Energies are     -4133.332217        -4148.427581    
 addnewmin> Distance between minima     0.409015 is less than tolerance
 addnewmin> Energies are     -4121.467004        -4148.427581    
 addnewmin> Distance between minima     0.397760 is less than tolerance
 addnewmin> Energies are     -4155.312227        -4148.427581    
 addnewmin> Distance between minima     0.398805 is less than tolerance
 addnewmin> Energies are     -4154.820863        -4148.427581    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 53 minima and 43 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1.8140    
 decide> The unconnected minima in the chain and their distances are:
     2        0.60    36 
 

 tryconnect> 500-iteration DNEB run for minima 2_F and 36_S using 50 images  (DNEB attempt #1)  ...
 imageredistribution> total distance=     2.292445720     regular spacing     0.4494991609E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     2.195664086     regular spacing     0.4305223698E-01
 lbfgs> Images equispaced at      400 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    199.821623000000     
 Double-ended search iterations= 500 RMS= 2.5677 Dev= 60.60% S= 2.78 time= 199.82
 Following   11 images are candidates for TS:    2    5   15   21   24   29   31   35   38   41   46
  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         49
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         24
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         27
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         31
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         42
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         34
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         41
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        132
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         36
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         87
 DNEB run yielded 11 true transition state(s) time=    331.61
 Energies:
  -4119.89258154567     
  -4121.27049627845     
  -4121.27049627845     
  -4140.31896994198     
  -4139.98581456996     
  -4140.29232364949     
  -4140.31896994198     
  -4140.29232364949     
  -4131.61501293255     
  -4122.07413839422     
  -4122.42959581806     
 isnewts> transition state is the same as number       16 energy=    -4121.2704962784
 tryconnect> Will not repeat search for TS      2 same as TS     16
 isnewts> transition state is the same as number       16 energy=    -4121.2704962784
 tryconnect> Will not repeat search for TS      3 same as TS     16
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      4 same as TS     15
 isnewts> transition state is the same as number       14 energy=    -4139.9858145700
 tryconnect> Will not repeat search for TS      5 same as TS     14
 isnewts> transition state is the same as number       10 energy=    -4140.2923236495
 tryconnect> Will not repeat search for TS      6 same as TS     10
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      7 same as TS     15
 isnewts> transition state is the same as number       10 energy=    -4140.2923236495
 tryconnect> Will not repeat search for TS      8 same as TS     10
 isnewts> transition state is the same as number       19 energy=    -4122.0741383942
 tryconnect> Will not repeat search for TS     10 same as TS     19
 isnewts> transition state is the same as number       26 energy=    -4122.4295958181
 tryconnect> Will not repeat search for TS     11 same as TS     26

 >>>>>  Path run for ts 44 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4120.02574495827       -0.133163412608155        0.954915028160108E-02
 Plus  side of path:                     137 steps. Energy=    -4120.373946       time=       0.62
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4119.90152672987       -0.894518420318491E-02   -0.517220926915742E-02
 Minus side of path:                     143 steps. Energy=    -4119.918653       time=       0.59
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4120.3739459 0.48136        -4119.8925815 0.26071E-01    -4119.9186526   0.044   0.043   6.341   3.785
        Known (#49)                                             Known (#2)
 Unconnected minimum 49 found its way to F set.

 >>>>>  Path run for ts 45 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4131.62818985669       -0.131769241406801E-01    0.954915028160108E-02
 Plus  side of path:                     169 steps. Energy=    -4140.471919       time=       0.84
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4131.62794443717       -0.129315046197007E-01   -0.954915028160108E-02
 Minus side of path:                     171 steps. Energy=    -4169.560771       time=       0.84
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.4719192  8.8569        -4131.6150129  37.946        -4169.5607708   1.131   0.989   5.031   4.770
        *NEW* (Placed in 54)                                    *NEW* (Placed in 55)
 addnewmin> Distance between minima     0.494852 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.471919    
 addnewmin> Distance between minima     0.490623 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.471919    
 addnewmin> Distance between minima     0.494943 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4140.471919    
 addnewmin> Distance between minima     0.483035 is less than tolerance
 addnewmin> Energies are     -4122.342134        -4140.471919    
 addnewmin> Distance between minima     0.497534 is less than tolerance
 addnewmin> Energies are     -4121.467004        -4140.471919    
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 55 minima and 45 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1.7456    
 decide> The unconnected minima in the chain and their distances are:
    45        0.56     7 
 

 tryconnect> 500-iteration DNEB run for minima 7_S and 45_F using 50 images  (DNEB attempt #1)  ...
 imageredistribution> total distance=     2.474507275     regular spacing     0.4851975048E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     3.822255208     regular spacing     0.7494618054E-01
 lbfgs> Images equispaced at      400 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    219.952562000000     
 Double-ended search iterations= 500 RMS= 3.2590 Dev= 75.33% S= 4.06 time= 219.95
 Following    7 images are candidates for TS:    5    9   15   24   38   46   49
  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         55
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         54
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         87
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         63
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         38
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         33
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         43
 DNEB run yielded 7 true transition state(s) time=    273.04
 Energies:
  -4113.17256437873     
  -4112.02578594240     
  -4131.47055160345     
  -4099.21074536130     
  -4121.27049627845     
  -4120.72960979986     
  -4121.63705283791     
 isnewts> transition state is the same as number       16 energy=    -4121.2704962784
 tryconnect> Will not repeat search for TS      5 same as TS     16
 isnewts> transition state is the same as number       37 energy=    -4120.7296097999
 tryconnect> Will not repeat search for TS      6 same as TS     37
 isnewts> transition state is the same as number       18 energy=    -4121.6370528379
 tryconnect> Will not repeat search for TS      7 same as TS     18

 >>>>>  Path run for ts 46 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4113.18187863564       -0.931425690396281E-02    0.954915028160108E-02
 Plus  side of path:                     168 steps. Energy=    -4121.875975       time=       0.78
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4113.18160462699       -0.904024826013483E-02   -0.954915028160108E-02
 Minus side of path:                     187 steps. Energy=    -4152.133303       time=       0.92
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.8759748  8.7034        -4113.1725644  38.961        -4152.1333027   1.170   1.035   5.086   4.719
        Known (#7)                                              *NEW* (Placed in 56)
 addnewmin> Distance between minima     0.090133 is less than tolerance
 addnewmin> Energies are     -4152.757646        -4152.133303    
 addnewmin> Distance between minima     0.357533 is less than tolerance
 addnewmin> Energies are     -4171.839032        -4152.133303    
 addnewmin> Distance between minima     0.497377 is less than tolerance
 addnewmin> Energies are     -4169.560771        -4152.133303    
 Unconnected minimum 56 found its way to S set.

 >>>>>  Path run for ts 47 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4112.05064689009       -0.248609476911952E-01    0.718847050688194E-02
 Plus  side of path:                     131 steps. Energy=    -4112.064879       time=       0.58
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4112.11893431920       -0.931483768063117E-01   -0.954915028160108E-02
 Minus side of path:                     171 steps. Energy=    -4115.859531       time=       0.72
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4112.0648794 0.39093E-01    -4112.0257859  3.8337        -4115.8595311   0.162   0.158   3.837   6.254
        *NEW* (Placed in 57)                                    *NEW* (Placed in 58)
 addnewmin> Distance between minima     0.437762 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4112.064879    
 addnewmin> Distance between minima     0.437106 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4112.064879    
 addnewmin> Distance between minima     0.468163 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4112.064879    
 addnewmin> Distance between minima     0.471304 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4112.064879    
 addnewmin> Distance between minima     0.450717 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4112.064879    
 addnewmin> Distance between minima     0.486766 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4112.064879    
 addnewmin> Distance between minima     0.494012 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4112.064879    
 addnewmin> Distance between minima     0.495210 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4112.064879    
 addnewmin> Distance between minima     0.498658 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4112.064879    
 addnewmin> Distance between minima     0.445465 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4112.064879    
 addnewmin> Distance between minima     0.476461 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4112.064879    
 addnewmin> Distance between minima     0.487159 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4112.064879    
 addnewmin> Distance between minima     0.446464 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4112.064879    
 addnewmin> Distance between minima     0.440620 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4112.064879    
 addnewmin> Distance between minima     0.495770 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4112.064879    
 addnewmin> Distance between minima     0.468685 is less than tolerance
 addnewmin> Energies are     -4122.342134        -4112.064879    
 addnewmin> Distance between minima     0.478508 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4112.064879    
 addnewmin> Distance between minima     0.327586 is less than tolerance
 addnewmin> Energies are     -4135.120760        -4112.064879    
 addnewmin> Distance between minima     0.303429 is less than tolerance
 addnewmin> Energies are     -4133.332217        -4112.064879    
 addnewmin> Distance between minima     0.450532 is less than tolerance
 addnewmin> Energies are     -4121.467004        -4112.064879    
 addnewmin> Distance between minima     0.435968 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4115.859531    
 addnewmin> Distance between minima     0.419843 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4115.859531    
 addnewmin> Distance between minima     0.449195 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4115.859531    
 addnewmin> Distance between minima     0.456777 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4115.859531    
 addnewmin> Distance between minima     0.448747 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4115.859531    
 addnewmin> Distance between minima     0.487424 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4115.859531    
 addnewmin> Distance between minima     0.497731 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4115.859531    
 addnewmin> Distance between minima     0.487436 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4115.859531    
 addnewmin> Distance between minima     0.418277 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4115.859531    
 addnewmin> Distance between minima     0.448271 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4115.859531    
 addnewmin> Distance between minima     0.491462 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4115.859531    
 addnewmin> Distance between minima     0.450735 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4115.859531    
 addnewmin> Distance between minima     0.428098 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4115.859531    
 addnewmin> Distance between minima     0.493583 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4115.859531    
 addnewmin> Distance between minima     0.464240 is less than tolerance
 addnewmin> Energies are     -4122.342134        -4115.859531    
 addnewmin> Distance between minima     0.478538 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4115.859531    
 addnewmin> Distance between minima     0.312555 is less than tolerance
 addnewmin> Energies are     -4135.120760        -4115.859531    
 addnewmin> Distance between minima     0.319040 is less than tolerance
 addnewmin> Energies are     -4133.332217        -4115.859531    
 addnewmin> Distance between minima     0.449020 is less than tolerance
 addnewmin> Energies are     -4121.467004        -4115.859531    
 addnewmin> Distance between minima     0.157611 is less than tolerance
 addnewmin> Energies are     -4112.064879        -4115.859531    
 Connection established between members of the U set.

 >>>>>  Path run for ts 48 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4131.48300832907       -0.124567256216324E-01    0.628677106907553E-02
 Plus  side of path:                     141 steps. Energy=    -4131.509622       time=       0.62
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4131.59650346966       -0.125951866214564       -0.954915028160108E-02
 Minus side of path:                     162 steps. Energy=    -4133.855663       time=       0.68
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4131.5096217 0.39070E-01    -4131.4705516  2.3851        -4133.8556625   0.152   0.147   3.453   6.951
        *NEW* (Placed in 59)                                    *NEW* (Placed in 60)
 addnewmin> Distance between minima     0.470922 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4131.509622    
 addnewmin> Distance between minima     0.499255 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4131.509622    
 addnewmin> Distance between minima     0.469156 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4131.509622    
 addnewmin> Distance between minima     0.482069 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4131.509622    
 addnewmin> Distance between minima     0.465916 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4131.509622    
 addnewmin> Distance between minima     0.495611 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4131.509622    
 addnewmin> Distance between minima     0.480565 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4131.509622    
 addnewmin> Distance between minima     0.474210 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4131.509622    
 addnewmin> Distance between minima     0.498155 is less than tolerance
 addnewmin> Energies are     -4113.186389        -4131.509622    
 addnewmin> Distance between minima     0.474430 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4131.509622    
 addnewmin> Distance between minima     0.498841 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4131.509622    
 addnewmin> Distance between minima     0.473982 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4131.509622    
 addnewmin> Distance between minima     0.238967 is less than tolerance
 addnewmin> Energies are     -4135.120760        -4131.509622    
 addnewmin> Distance between minima     0.198458 is less than tolerance
 addnewmin> Energies are     -4133.332217        -4131.509622    
 addnewmin> Distance between minima     0.485719 is less than tolerance
 addnewmin> Energies are     -4148.427581        -4131.509622    
 addnewmin> Distance between minima     0.335013 is less than tolerance
 addnewmin> Energies are     -4112.064879        -4131.509622    
 addnewmin> Distance between minima     0.403648 is less than tolerance
 addnewmin> Energies are     -4115.859531        -4131.509622    
 addnewmin> Distance between minima     0.456016 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4133.855663    
 addnewmin> Distance between minima     0.479996 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4133.855663    
 addnewmin> Distance between minima     0.418856 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4133.855663    
 addnewmin> Distance between minima     0.449333 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4133.855663    
 addnewmin> Distance between minima     0.444986 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4133.855663    
 addnewmin> Distance between minima     0.456243 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4133.855663    
 addnewmin> Distance between minima     0.431010 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4133.855663    
 addnewmin> Distance between minima     0.461611 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4133.855663    
 addnewmin> Distance between minima     0.448900 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4133.855663    
 addnewmin> Distance between minima     0.425589 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4133.855663    
 addnewmin> Distance between minima     0.468890 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4133.855663    
 addnewmin> Distance between minima     0.439321 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4133.855663    
 addnewmin> Distance between minima     0.421944 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4133.855663    
 addnewmin> Distance between minima     0.451597 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4133.855663    
 addnewmin> Distance between minima     0.497239 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4133.855663    
 addnewmin> Distance between minima     0.464588 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4133.855663    
 addnewmin> Distance between minima     0.452578 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4133.855663    
 addnewmin> Distance between minima     0.421767 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4133.855663    
 addnewmin> Distance between minima     0.148145 is less than tolerance
 addnewmin> Energies are     -4135.120760        -4133.855663    
 addnewmin> Distance between minima     0.116852 is less than tolerance
 addnewmin> Energies are     -4133.332217        -4133.855663    
 addnewmin> Distance between minima     0.474604 is less than tolerance
 addnewmin> Energies are     -4155.312227        -4133.855663    
 addnewmin> Distance between minima     0.481052 is less than tolerance
 addnewmin> Energies are     -4154.820863        -4133.855663    
 addnewmin> Distance between minima     0.443421 is less than tolerance
 addnewmin> Energies are     -4148.427581        -4133.855663    
 addnewmin> Distance between minima     0.306181 is less than tolerance
 addnewmin> Energies are     -4112.064879        -4133.855663    
 addnewmin> Distance between minima     0.328015 is less than tolerance
 addnewmin> Energies are     -4115.859531        -4133.855663    
 addnewmin> Distance between minima     0.147427 is less than tolerance
 addnewmin> Energies are     -4131.509622        -4133.855663    
 Connection established between members of the U set.

 >>>>>  Path run for ts 49 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4099.22099201607       -0.102466547723452E-01    0.954915028160108E-02
 Plus  side of path:                     135 steps. Energy=    -4099.820390       time=       0.62
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4099.22119390271       -0.104485414049122E-01   -0.954915028160108E-02
 Minus side of path:                     154 steps. Energy=    -4111.243087       time=       0.74
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4099.8203899 0.60964        -4099.2107454  12.032        -4111.2430868   0.593   0.590   7.437   3.227
        *NEW* (Placed in 61)                                    *NEW* (Placed in 62)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 62 minima and 49 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     1.7478    
 decide> The unconnected minima in the chain and their distances are:
    49        0.56     7 
 

 tryconnect> 500-iteration DNEB run for minima 7_S and 49_F using 50 images  (DNEB attempt #1)  ...
 imageredistribution> total distance=     1.955672249     regular spacing     0.3834651469E-01
 lbfgs> Images equispaced at      200 steps
 imageredistribution> total distance=     2.827598953     regular spacing     0.5544311673E-01
 lbfgs> Images equispaced at      400 steps
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    228.196309000000     
 Double-ended search iterations= 500 RMS= 6.9119 Dev= 14.32% S= 2.62 time= 228.20
 Following    7 images are candidates for TS:    3    6   16   24   31   42   49
  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         18
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):         21
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         37
 DNEB run yielded 7 true transition state(s) time=     59.57
 Energies:
  -4122.26222496373     
  -4122.26222496373     
  -4113.89094123848     
  -4140.31896994198     
  -4140.10848692899     
  -4107.40604033510     
  -4120.25278912313     
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS      1 same as TS      2
 isnewts> transition state is the same as number        2 energy=    -4122.2622249637
 tryconnect> Will not repeat search for TS      2 same as TS      2
 isnewts> transition state is the same as number       15 energy=    -4140.3189699420
 tryconnect> Will not repeat search for TS      4 same as TS     15
 isnewts> transition state is the same as number       40 energy=    -4120.2527891231
 tryconnect> Will not repeat search for TS      7 same as TS     40

 >>>>>  Path run for ts 50 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4116.19626531990        -2.30532408141516        0.954915028160108E-02
 Plus  side of path:                     146 steps. Energy=    -4140.477289       time=       0.66
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4114.46439279084       -0.573451552355436       -0.954915028160108E-02
 Minus side of path:                     143 steps. Energy=    -4122.784881       time=       0.60
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.4772889  26.586        -4113.8909412  8.8939        -4122.7848814   0.400   0.308   3.251   7.381
        *NEW* (Placed in 63)                                    Known (#1)
 addnewmin> Distance between minima     0.308136 is less than tolerance
 addnewmin> Energies are     -4122.784881        -4140.477289    
 addnewmin> Distance between minima     0.324767 is less than tolerance
 addnewmin> Energies are     -4122.558060        -4140.477289    
 addnewmin> Distance between minima     0.369782 is less than tolerance
 addnewmin> Energies are     -4122.134693        -4140.477289    
 addnewmin> Distance between minima     0.375514 is less than tolerance
 addnewmin> Energies are     -4121.656052        -4140.477289    
 addnewmin> Distance between minima     0.318389 is less than tolerance
 addnewmin> Energies are     -4121.875975        -4140.477289    
 addnewmin> Distance between minima     0.460467 is less than tolerance
 addnewmin> Energies are     -4149.135078        -4140.477289    
 addnewmin> Distance between minima     0.463470 is less than tolerance
 addnewmin> Energies are     -4149.675156        -4140.477289    
 addnewmin> Distance between minima     0.159159 is less than tolerance
 addnewmin> Energies are     -4139.847228        -4140.477289    
 addnewmin> Distance between minima     0.180980 is less than tolerance
 addnewmin> Energies are     -4139.677929        -4140.477289    
 addnewmin> Distance between minima     0.085145 is less than tolerance
 addnewmin> Energies are     -4140.510718        -4140.477289    
 addnewmin> Distance between minima     0.145962 is less than tolerance
 addnewmin> Energies are     -4140.320872        -4140.477289    
 addnewmin> Distance between minima     0.218995 is less than tolerance
 addnewmin> Energies are     -4146.176025        -4140.477289    
 addnewmin> Distance between minima     0.206451 is less than tolerance
 addnewmin> Energies are     -4148.861720        -4140.477289    
 addnewmin> Distance between minima     0.056961 is less than tolerance
 addnewmin> Energies are     -4141.051592        -4140.477289    
 addnewmin> Distance between minima     0.131445 is less than tolerance
 addnewmin> Energies are     -4140.830576        -4140.477289    
 addnewmin> Distance between minima     0.130157 is less than tolerance
 addnewmin> Energies are     -4139.750505        -4140.477289    
 addnewmin> Distance between minima     0.104004 is less than tolerance
 addnewmin> Energies are     -4140.000771        -4140.477289    
 addnewmin> Distance between minima     0.143819 is less than tolerance
 addnewmin> Energies are     -4140.713382        -4140.477289    
 addnewmin> Distance between minima     0.081516 is less than tolerance
 addnewmin> Energies are     -4140.914591        -4140.477289    
 addnewmin> Distance between minima     0.329609 is less than tolerance
 addnewmin> Energies are     -4122.115746        -4140.477289    
 addnewmin> Distance between minima     0.374502 is less than tolerance
 addnewmin> Energies are     -4121.702521        -4140.477289    
 addnewmin> Distance between minima     0.093842 is less than tolerance
 addnewmin> Energies are     -4139.971938        -4140.477289    
 addnewmin> Distance between minima     0.150647 is less than tolerance
 addnewmin> Energies are     -4139.794671        -4140.477289    
 addnewmin> Distance between minima     0.370438 is less than tolerance
 addnewmin> Energies are     -4111.901913        -4140.477289    
 addnewmin> Distance between minima     0.383511 is less than tolerance
 addnewmin> Energies are     -4110.434323        -4140.477289    
 addnewmin> Distance between minima     0.318140 is less than tolerance
 addnewmin> Energies are     -4122.707454        -4140.477289    
 addnewmin> Distance between minima     0.331061 is less than tolerance
 addnewmin> Energies are     -4122.053190        -4140.477289    
 addnewmin> Distance between minima     0.115695 is less than tolerance
 addnewmin> Energies are     -4140.031775        -4140.477289    
 addnewmin> Distance between minima     0.132517 is less than tolerance
 addnewmin> Energies are     -4139.588378        -4140.477289    
 addnewmin> Distance between minima     0.355365 is less than tolerance
 addnewmin> Energies are     -4122.342134        -4140.477289    
 addnewmin> Distance between minima     0.496115 is less than tolerance
 addnewmin> Energies are     -4120.817766        -4140.477289    
 addnewmin> Distance between minima     0.064437 is less than tolerance
 addnewmin> Energies are     -4140.015027        -4140.477289    
 addnewmin> Distance between minima     0.427879 is less than tolerance
 addnewmin> Energies are     -4135.120760        -4140.477289    
 addnewmin> Distance between minima     0.414391 is less than tolerance
 addnewmin> Energies are     -4133.332217        -4140.477289    
 addnewmin> Distance between minima     0.315771 is less than tolerance
 addnewmin> Energies are     -4121.467004        -4140.477289    
 addnewmin> Distance between minima     0.321299 is less than tolerance
 addnewmin> Energies are     -4155.312227        -4140.477289    
 addnewmin> Distance between minima     0.326794 is less than tolerance
 addnewmin> Energies are     -4154.820863        -4140.477289    
 addnewmin> Distance between minima     0.214859 is less than tolerance
 addnewmin> Energies are     -4148.427581        -4140.477289    
 addnewmin> Distance between minima     0.485824 is less than tolerance
 addnewmin> Energies are     -4112.064879        -4140.477289    
 addnewmin> Distance between minima     0.499413 is less than tolerance
 addnewmin> Energies are     -4115.859531        -4140.477289    
 addnewmin> Distance between minima     0.469155 is less than tolerance
 addnewmin> Energies are     -4131.509622        -4140.477289    
 addnewmin> Distance between minima     0.433900 is less than tolerance
 addnewmin> Energies are     -4133.855663        -4140.477289    
 Unconnected minimum 63 found its way to S set.

 >>>>>  Path run for ts 51 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4140.26887963811       -0.160392709115513        0.954915028160108E-02
 Plus  side of path:                     141 steps. Energy=    -4140.830576       time=       0.64
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4140.23573283265       -0.127245903660878       -0.954915028160108E-02
 Minus side of path:                     137 steps. Energy=    -4140.320872       time=       0.58
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4140.8305759 0.72209        -4140.1084869 0.21239        -4140.3208720   0.066   0.064   6.425   3.735
        Known (#17)                                             Known (#13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 52 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4110.48479371967        -3.07875338456506        0.954915028160108E-02
 Plus  side of path:                     151 steps. Energy=    -4121.467541       time=       0.65
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4108.47247118263        -1.06643084752886       -0.954915028160108E-02
 Minus side of path:                     147 steps. Energy=    -4140.510718       time=       0.63
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4121.4675408  14.062        -4107.4060403  33.105        -4140.5107178   0.560   0.495   2.826   8.493
        Known (#22)                                             Known (#12)
 Unconnected minimum 12 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 63 minima and 52 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1.0586    
 decide> The unconnected minima in the chain and their distances are:
    16        0.06    63 
 

 tryconnect> 50-iteration DNEB run for minima 16_F and 63_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      100.0000000    
 Time to go through NEB:    1.07883599999968     
 Double-ended search iterations= 50 RMS= 0.4394 Dev= 18.05% S= 0.07 time= 1.08
 Following    1 images are candidates for TS:    5  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        122
 DNEB run yielded 1 true transition state(s) time=    102.01
 Energies:
  -4140.40734609923     

 >>>>>  Path run for ts 53 ...
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section + pushoff, energy, delta, step:     -4140.54713331688       -0.139787217648518        0.954915028160108E-02
 Plus  side of path:                     141 steps. Energy=    -4141.051592       time=       0.64
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 in golden calling potential
 path> golden section - pushoff, energy, delta, step:     -4140.44930167575       -0.419555765147379E-01   -0.718847050688194E-02
 Minus side of path:                     135 steps. Energy=    -4140.477289       time=       0.56
 
         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
    -4141.0515915 0.64425        -4140.4073461 0.69943E-01    -4140.4772889   0.058   0.057   6.218   3.860
        Known (#16)                                             Known (#63)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  50    -4122.7848814  8.8939       -4113.8909412  26.586       -4140.4772889   0.400   0.308   3.251   7.381
  53    -4140.4772889 0.69943E-01   -4140.4073461 0.64425       -4141.0515915   0.058   0.057   6.218   3.860
  10    -4141.0515915 0.75927       -4140.2923236 0.53825       -4140.8305759   0.106   0.104   5.856   4.098
  51    -4140.8305759 0.72209       -4140.1084869 0.21239       -4140.3208720   0.066   0.064   6.425   3.735
   7    -4140.3208720 0.54961       -4139.7712642 0.73945       -4140.5107178   0.105   0.103   6.004   3.997
  52    -4140.5107178  33.105       -4107.4060403  14.062       -4121.4675408   0.560   0.495   2.826   8.493
  40    -4121.4675408  1.2148       -4120.2527891 0.12116       -4120.3739459   0.072   0.071   8.224   2.918
  44    -4120.3739459 0.48136       -4119.8925815 0.26071E-01   -4119.9186526   0.044   0.043   6.341   3.785

 Number of TS in the path       =      8
 Number of cycles               =     11
 
 Elapsed time=                              8238.24
 OPTIM> # of energy calls=                       1060 time=           4.35 %=  0.1
 OPTIM> # of energy+gradient calls=           2001894 time=        8199.66 %= 99.5
 OPTIM> # of energy+gradient+Hessian calls=         0 time=           0.00 %=  0.0
