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

getparams> OPTIM is running on host name
futsie
 getparams> Number of atoms (or variables)  determined as     38
 getparams> Number of optimisation degrees of freedom    114
 fetchz> Hybrid EF/BFGS transition state search, maximum steps=   200
         maximum tangent space steps=  20 or  200 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> No Hessian: Rayleigh-Ritz max steps=1000 RMS <       0.0005 and |% change|<    0.10E-02
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2

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

 fetchz> Point group checked when RMS force <     0.00100000, highest symmetry axis tested for=  6
 fetchz> Initial distance and eigenvalue tolerances in symmetry determination=     0.00010000     0.00010000
 fetchz> Minimum number of optimization steps=     0
 fetchz> Pathways will be calculated saving    100 frames on each side
 fetchz> Best pathway will be printed to path.info
 fetchz> Extra (d)neb steps allowed if the (d)neb energy is > lowest value times       0.0000
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps=   60000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-03
 fetchz> Number of updates in LBFGS=     1500
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Number of updates in neb=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.1000
 fetchz> Initial guess for diagonal elements in XLBFGS=    0.1000
 fetchz> Maximum step size in LBFGS energy minimization=     0.1000
 fetchz> Maximum step size in XLBFGS=    0.2000
 fetchz> Maximum step size in LBFGS neb image minimization=                 0.2000
 fetchz> Warnings will be issued if atoms become closer than 0.5 units
 fetchz> pushoff from ts determined by golden section search in the range zero to +/-     0.2000000000    
         Maximum golden ratio iterations        100 step size convergence     0.1000000000E-02


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -173.9284266     RMS force=    0.6025238792E-08
 OPTIM> Final energy  =    -173.2523784     RMS force=    0.7462744089E-08
 KeyConnect> Maximum cycles = 1000, maximum images = 10
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 2.00, iteration density = 20.00
 KeyNEB> Initial and final NEB force constants     1.000000000        1.000000000     factor=    1.000000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 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 10 images and 100 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=     96112.    
 decide> The unconnected minima in the chain and their distances are:
     2       11.47     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 100-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 tryconnect> Setting DNEB convergence RMS condition to     0.3000000000     for first run
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    7.7890000000000001E-002
 Double-ended search iterations= 100 RMS= 0.7428 Dev= 17.43% S= 32.44 time= 0.08
 Following    4 images are candidates for TS:    2    5    7    9  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1641175741E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1776915699E-03
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          5
 DNEB run yielded 4 true transition state(s) time=      0.24
 Energies:
  -169.12347068146727     
  -167.17984318791790     
  -164.95809780824331     
  -167.03950108557865     
 tryconnect> Resetting DNEB convergence RMS condition to     0.1000000000E-02

 >>>>>  Path run for ts 1 ...
 path> golden section + pushoff, energy, delta, step:     -169.171578087488       -0.481074060210744E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -169.4268419       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.140292949967       -0.168222684998227E-01   -0.144198596268500    
 Minus side of path:                      73 steps. Energy=    -169.1588412       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4268419 0.30337         -169.1234707 0.35371E-01     -169.1588412   1.400   0.931   2.320  16.377
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 path> golden section + pushoff, energy, delta, step:     -167.237654635019       -0.578114471010736E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8747859608E-02
 Plus  side of path:                     105 steps. Energy=    -168.6305929       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.265066312444       -0.852231245259532E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3837643850E-03
 Minus side of path:                      99 steps. Energy=    -168.5191793       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6305929  1.4507         -167.1798432  1.3393         -168.5191793   3.629   1.499  15.811   2.403
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 path> golden section + pushoff, energy, delta, step:     -165.061243957512       -0.103146149268923        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7492782759E-01
 Plus  side of path:                      84 steps. Energy=    -167.4247154       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.064895389947       -0.106797581703375       -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -166.0647620       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4247154  2.4666         -164.9580978  1.1067         -166.0647620   2.203   1.416  28.936   1.313
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 path> golden section + pushoff, energy, delta, step:     -167.122414222472       -0.829131368930689E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1318005631E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8699109641E-01
 Plus  side of path:                     215 steps. Energy=    -172.8777364       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -167.092166513303       -0.526654277240937E-01   -0.169504831512354    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8689343393E-01
 Minus side of path:                     132 steps. Energy=    -168.1945850       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  5.8382         -167.0395011  1.1551         -168.1945850  11.591   2.767   1.709  22.241
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 10 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      5 missing connections, weight=     595.98    
 decide> The unconnected minima in the chain and their distances are:
     2        3.42     9    10        4.74     8     8        4.95     5     6        5.63     3     3        3.40     1 
 

 tryconnect> 120-iteration DNEB run for minima 2_F and 9_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    5.7340999999999975E-002
 Double-ended search iterations= 120 RMS= 0.2601 Dev= 17.70% S= 8.79 time= 0.06
 Following    3 images are candidates for TS:    1    3    5  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          7
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8547290552E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 3 true transition state(s) time=      0.13
 Energies:
  -170.87749266069073     
  -169.36608833700163     
  -170.22870681247122     

 >>>>>  Path run for ts 5 ...
 path> golden section + pushoff, energy, delta, step:     -170.912272187482       -0.347795267913398E-01    0.166873708012877    
 Plus  side of path:                      38 steps. Energy=    -170.9568946       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -171.045162031026       -0.167669370335631       -0.199689437999062    
 Minus side of path:                      44 steps. Energy=    -173.2523784       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9568946 0.79402E-01     -170.8774927  2.3749         -173.2523784   1.459   1.090   7.776   4.887
        *NEW* (Placed in 11)                                    Known (#2)
 Unconnected minimum 11 found its way to F set.

 >>>>>  Path run for ts 6 ...
 path> golden section + pushoff, energy, delta, step:     -169.404465119236       -0.383767822344794E-01    0.192179943252184    
 Plus  side of path:                      51 steps. Energy=    -169.4307813       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.462864609326       -0.967762723239787E-01   -0.199689437999062    
 Minus side of path:                      60 steps. Energy=    -170.9758958       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4307813 0.64693E-01     -169.3660883  1.6098         -170.9758958   1.804   1.286   1.889  20.120
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 path> golden section + pushoff, energy, delta, step:     -170.339054539336       -0.110347726864347        0.199689437999062    
 Plus  side of path:                      65 steps. Energy=    -173.1343170       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.246144314269       -0.174375017973603E-01   -0.111529493751255    
 Minus side of path:                      87 steps. Energy=    -170.9924926       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.1343170  2.9056         -170.2287068 0.76379         -170.9924926   4.451   2.182   8.826   4.305
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 tryconnect> 180-iteration DNEB run for minima 8_U and 10_U using 9 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.731905296    
 Time to go through NEB:   0.13105199999999995     
 Double-ended search iterations= 180 RMS= 0.7005 Dev= 20.95% S= 17.35 time= 0.13
 Following    3 images are candidates for TS:    1    5    8  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4763832549E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7970648753E-01
 Converged to TS (number of iterations):         14
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7615404037E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2641181218E-01
 Converged to TS (number of iterations):          8
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7015213689E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2418794036E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4252929577E-01
 Converged to TS (number of iterations):         27
 DNEB run yielded 3 true transition state(s) time=      0.51
 Energies:
  -166.42118662740290     
  -167.41806563259414     
  -166.29763618255103     

 >>>>>  Path run for ts 8 ...
 path> golden section + pushoff, energy, delta, step:     -166.423537427293       -0.235079989036535E-02    0.118033988757947    
 Plus  side of path:                      94 steps. Energy=    -166.4513233       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.431192991709       -0.100063643056387E-01   -0.199689437999062    
 Minus side of path:                      96 steps. Energy=    -167.0444904       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4513233 0.30137E-01     -166.4211866 0.62330         -167.0444904   2.374   1.177   4.702   8.082
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 path> golden section + pushoff, energy, delta, step:     -167.418606037864       -0.540405269504163E-03    0.596747752348620E-01
 Plus  side of path:                      79 steps. Energy=    -167.4189941       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.422824984549       -0.475935195444777E-02   -0.143577472264458    
 Minus side of path:                      83 steps. Energy=    -167.5767698       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4189941 0.92847E-03     -167.4180656 0.15870         -167.5767698   0.963   0.571   3.963   9.588
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 path> golden section + pushoff, energy, delta, step:     -166.329183360945       -0.315471783938790E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2747294294E-01
 Plus  side of path:                      96 steps. Energy=    -167.8649598       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.338946228510       -0.413100459590794E-01   -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -168.0489038       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8649598  1.5673         -166.2976362  1.7513         -168.0489038   5.034   1.900   9.861   3.854
        *NEW* (Placed in 20)                                    *NEW* (Placed in 21)
 Connection established between members of the U set.

 tryconnect> 180-iteration DNEB run for minima 5_U and 8_U using 9 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.575082756    
 Time to go through NEB:   0.17061799999999994     
 Double-ended search iterations= 180 RMS= 0.2813 Dev= 22.28% S= 13.71 time= 0.17
 Following    3 images are candidates for TS:    1    6    9  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         10
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2162351859E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 3 true transition state(s) time=      0.27
 Energies:
  -168.22549765934221     
  -163.97286253618736     
  -168.26297087061752     

 >>>>>  Path run for ts 11 ...
 path> golden section + pushoff, energy, delta, step:     -168.236241141494       -0.107434821520940E-01    0.156111965755337    
 Plus  side of path:                      92 steps. Energy=    -168.8287768       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.247398919527       -0.219012601847339E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -168.5800781       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8287768 0.60328         -168.2254977 0.35458         -168.5800781   3.214   1.531   2.934  12.953
        *NEW* (Placed in 22)                                    *NEW* (Placed in 23)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 path> golden section + pushoff, energy, delta, step:     -164.010638004029       -0.377754678412998E-01    0.160606461263519    
 Plus  side of path:                     127 steps. Energy=    -167.2381787       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -164.052715219772       -0.798526835843063E-01   -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -166.8049396       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2381787  3.2653         -163.9728625  2.8321         -166.8049396   6.854   2.302   2.612  14.548
        *NEW* (Placed in 24)                                    *NEW* (Placed in 25)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 path> golden section + pushoff, energy, delta, step:     -168.322583516704       -0.596126460866344E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8119206930E-01
 Plus  side of path:                     133 steps. Energy=    -169.9317839       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.272478271751       -0.950740113302118E-02   -0.145203596016044    
 Minus side of path:                      67 steps. Energy=    -168.2823532       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9317839  1.6688         -168.2629709 0.19382E-01     -168.2823532   2.923   1.643   2.565  14.814
        *NEW* (Placed in 26)                                    *NEW* (Placed in 27)
 Connection established between members of the U set.

 tryconnect> 200-iteration DNEB run for minima 3_U and 6_U using 10 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.898278328    
 Time to go through NEB:   0.19050499999999992     
 Double-ended search iterations= 200 RMS= 0.5984 Dev= 25.80% S= 21.24 time= 0.19
 Following    4 images are candidates for TS:    2    4    6    9  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          8
 DNEB run yielded 4 true transition state(s) time=      0.30
 Energies:
  -169.46581357429517     
  -165.80106647759209     
  -168.89880647309198     
  -166.98125618728190     

 >>>>>  Path run for ts 14 ...
 path> golden section + pushoff, energy, delta, step:     -169.476399508987       -0.105859346914485E-01    0.114160617248351    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8452212057E-01
 Plus  side of path:                      84 steps. Energy=    -170.1053684       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.488414920822       -0.226013465272672E-01   -0.148455843519911    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5549516675E-01
 Minus side of path:                     131 steps. Energy=    -170.7131010       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1053684 0.63955         -169.4658136  1.2473         -170.7131010   3.347   1.059  11.226   3.385
        *NEW* (Placed in 28)                                    *NEW* (Placed in 29)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 path> golden section + pushoff, energy, delta, step:     -165.821827268577       -0.207607909849514E-01    0.156733089760719    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.9834943961E-03
 Plus  side of path:                     139 steps. Energy=    -167.7846192       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.879964709751       -0.788982321587923E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -167.1394115       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7846192  1.9836         -165.8010665  1.3383         -167.1394115   5.202   2.071   1.589  23.921
        *NEW* (Placed in 30)                                    *NEW* (Placed in 31)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 path> golden section + pushoff, energy, delta, step:     -168.902580548029       -0.377407493718351E-02    0.116791740753152    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4896966952E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4904412534E-01
 Plus  side of path:                     234 steps. Energy=    -170.3631506       time=       0.04
 path> golden section - pushoff, energy, delta, step:     -168.919444296602       -0.206378235097304E-01   -0.199068313996838    
 Minus side of path:                      96 steps. Energy=    -170.7113083       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3631506  1.4643         -168.8988065  1.8125         -170.7113083   7.890   2.226   4.349   8.737
        *NEW* (Placed in 32)                                    *NEW* (Placed in 33)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 path> golden section + pushoff, energy, delta, step:     -167.004371654420       -0.231154671383820E-01    0.189786068011859    
 Plus  side of path:                      68 steps. Energy=    -167.0934101       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.989269804029       -0.801361674731993E-02   -0.128795731009468    
 Minus side of path:                      59 steps. Energy=    -166.9959565       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0934101 0.11215         -166.9812562 0.14700E-01     -166.9959565   0.694   0.532   3.139  12.108
        *NEW* (Placed in 34)                                    *NEW* (Placed in 35)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 1_S and 3_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    6.9421000000000177E-002
 Double-ended search iterations= 120 RMS= 0.2380 Dev= 24.44% S= 8.65 time= 0.07
 Following    3 images are candidates for TS:    2    4    6  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 3 true transition state(s) time=      0.08
 Energies:
  -169.45373090314177     
  -168.10863577468351     
  -168.89733791699621     

 >>>>>  Path run for ts 18 ...
 path> golden section + pushoff, energy, delta, step:     -169.579088735855       -0.125357832712922        0.199689437999062    
 Plus  side of path:                      68 steps. Energy=    -171.0264849       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.577917032853       -0.124186129711660       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8932977323E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8861791153E-01
 Minus side of path:                      89 steps. Energy=    -170.8369682       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.0264849  1.5728         -169.4537309  1.3832         -170.8369682   3.235   1.459   5.492   6.919
        *NEW* (Placed in 36)                                    *NEW* (Placed in 37)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 path> golden section + pushoff, energy, delta, step:     -168.140090488306       -0.314547136222245E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -168.3413887       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.120805030575       -0.121692558915356E-01   -0.176393202258480    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8095008900E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7441892120E-01
 Minus side of path:                     145 steps. Energy=    -173.1343170       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3413887 0.23275         -168.1086358  5.0257         -173.1343170   6.367   2.292   2.757  13.781
        *NEW* (Placed in 38)                                    *NEW* (Placed in 39)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 path> golden section + pushoff, energy, delta, step:     -168.940837150314       -0.434992333178457E-01    0.199689437999062    
 Plus  side of path:                      93 steps. Energy=    -169.3685602       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.916039812066       -0.187018950698246E-01   -0.194427191005646    
 Minus side of path:                      88 steps. Energy=    -169.0139009       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3685602 0.47122         -168.8973379 0.11656         -169.0139009   2.049   1.046   3.434  11.067
        *NEW* (Placed in 40)                                    *NEW* (Placed in 41)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 41 minima and 20 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     17 steps with     11 missing connections, weight=     327.64    
 decide> The unconnected minima in the chain and their distances are:
    11        3.05    14    15        0.99     9    10        3.53    19    18        3.50     8     8        3.32    24    25        4.12    22    22        2.48    34    34        4.51    31    31        3.20    40    41        1.91    38    38        2.64     1 
 

 tryconnect> 120-iteration DNEB run for minima 11_F and 14_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    5.4035999999999973E-002
 Double-ended search iterations= 120 RMS= 0.1563 Dev= 16.31% S= 6.89 time= 0.05
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.06
 Energies:
  -169.29541016428351     
  -169.96127687829110     

 >>>>>  Path run for ts 21 ...
 path> golden section + pushoff, energy, delta, step:     -169.494400979737       -0.198990815453129        0.199689437999062    
 Plus  side of path:                      65 steps. Energy=    -170.9758958       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.530223898193       -0.234813733909419       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8112644825E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4714489813E-01
 Minus side of path:                     107 steps. Energy=    -172.8777364       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9758958  1.6805         -169.2954102  3.5823         -172.8777364   4.801   2.011   2.425  15.669
        Known (#13)                                             *NEW* (Placed in 42)
 Connection established between members of the U set.

 >>>>>  Path run for ts 22 ...
 path> golden section + pushoff, energy, delta, step:     -170.162434414474       -0.201157536183217        0.199689437999062    
 Plus  side of path:                      66 steps. Energy=    -171.3425902       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.178040729487       -0.216763851195452       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7366741419E-02
 Minus side of path:                      64 steps. Energy=    -172.2349265       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3425902  1.3813         -169.9612769  2.2736         -172.2349265   2.530   1.521   9.388   4.048
        *NEW* (Placed in 43)                                    *NEW* (Placed in 44)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 9_U and 15_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.7380000000001310E-003
 Double-ended search iterations= 40 RMS= 0.0103 Dev= 1.36% S= 1.08 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -170.97906713206825     

 >>>>>  Path run for ts 23 ...
 path> golden section + pushoff, energy, delta, step:     -170.989985489775       -0.109183577071121E-01    0.934955049888941E-01
 Plus  side of path:                      50 steps. Energy=    -170.9924926       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -171.115807738754       -0.136740606685379       -0.199689437999062    
 Minus side of path:                      56 steps. Energy=    -172.8777364       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9924926 0.13425E-01     -170.9790671  1.8987         -172.8777364   1.548   0.990   6.709   5.664
        Known (#15)                                             Known (#9)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 10_U and 19_U using 7 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.156591268    
 Time to go through NEB:    8.1599999999999895E-002
 Double-ended search iterations= 140 RMS= 0.3287 Dev= 21.42% S= 10.01 time= 0.08
 Following    3 images are candidates for TS:    1    3    6  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4443992435E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1642983373E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7111839434E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6642547348E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1446733220E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3595713135E-02
 Converged to TS (number of iterations):         27
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4930702662E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2046556766E-02
 Converged to TS (number of iterations):         12
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8279399159E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 3 true transition state(s) time=      0.53
 Energies:
  -168.87927963321002     
  -168.22725422319772     
  -165.66134927308875     

 >>>>>  Path run for ts 24 ...
 path> golden section + pushoff, energy, delta, step:     -168.883273385261       -0.399375205057595E-02    0.931116292443509E-01
 Plus  side of path:                     101 steps. Energy=    -169.3505617       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.894386588532       -0.151069553215564E-01   -0.163000336510077    
 Minus side of path:                      79 steps. Energy=    -169.1321710       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3505617 0.47128         -168.8792796 0.25289         -169.1321710   2.507   1.308   2.232  17.025
        *NEW* (Placed in 45)                                    *NEW* (Placed in 46)
 Connection established between members of the U set.

 >>>>>  Path run for ts 25 ...
 path> golden section + pushoff, energy, delta, step:     -168.255801104447       -0.285468812489853E-01    0.199689437999062    
 Plus  side of path:                      98 steps. Energy=    -169.0383106       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.258412611033       -0.311583878348642E-01   -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -168.5803260       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0383106 0.81106         -168.2272542 0.35307         -168.5803260   3.373   1.684   2.505  15.167
        *NEW* (Placed in 47)                                    *NEW* (Placed in 48)
 Connection established between members of the U set.

 >>>>>  Path run for ts 26 ...
 path> golden section + pushoff, energy, delta, step:     -165.708358052360       -0.470087792714082E-01    0.199689437999062    
 Plus  side of path:                     164 steps. Energy=    -169.4416727       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -165.696938029513       -0.355887564241755E-01   -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -165.9919542       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4416727  3.7803         -165.6613493 0.33060         -165.9919542   7.641   2.184   2.602  14.605
        *NEW* (Placed in 49)                                    *NEW* (Placed in 50)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 8_U and 18_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    6.8456000000000294E-002
 Double-ended search iterations= 120 RMS= 0.2980 Dev= 30.74% S= 8.84 time= 0.07
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4285168875E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1501994462E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7430276902E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7178953662E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5044598267E-01
 Converged to TS (number of iterations):         22
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2947630020E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8552668867E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.25
 Energies:
  -166.37285225096539     
  -166.00626680110906     

 >>>>>  Path run for ts 27 ...
 path> golden section + pushoff, energy, delta, step:     -166.417278870601       -0.444266196357148E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1136870434E-01
 Plus  side of path:                     118 steps. Energy=    -169.7628256       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.377971637317       -0.511938635156639E-02   -0.977527522370142E-01
 Minus side of path:                      71 steps. Energy=    -166.7597015       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7628256  3.3900         -166.3728523 0.38685         -166.7597015   5.293   2.000   3.220  11.803
        *NEW* (Placed in 51)                                    *NEW* (Placed in 52)
 Connection established between members of the U set.

 >>>>>  Path run for ts 28 ...
 path> golden section + pushoff, energy, delta, step:     -166.018698740147       -0.124319390375547E-01    0.124301235503106    
 Plus  side of path:                      91 steps. Energy=    -166.1848794       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.066415885738       -0.601490846285913E-01   -0.199689437999062    
 Minus side of path:                     121 steps. Energy=    -167.8599238       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.1848794 0.17861         -166.0062668  1.8537         -167.8599238   4.624   1.706   3.561  10.672
        *NEW* (Placed in 53)                                    *NEW* (Placed in 54)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 8_U and 24_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    4.1188000000000002E-002
 Double-ended search iterations= 120 RMS= 0.1912 Dev= 6.64% S= 9.05 time= 0.04
 Following    2 images are candidates for TS:    1    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          8
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.14
 Energies:
  -165.60593710158167     
  -167.08496023554662     

 >>>>>  Path run for ts 29 ...
 path> golden section + pushoff, energy, delta, step:     -165.608300037455       -0.236293587295222E-02    0.131810730255869    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1123511943E-03
 Plus  side of path:                     111 steps. Energy=    -166.7242746       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.606734584399       -0.797482817262107E-03   -0.858393827454153E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7250863941E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4641411263E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7157573343E-01
 Minus side of path:                     195 steps. Energy=    -166.9970701       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7242746  1.1183         -165.6059371  1.3911         -166.9970701   6.063   1.942   2.599  14.621
        *NEW* (Placed in 55)                                    *NEW* (Placed in 56)
 Connection established between members of the U set.

 >>>>>  Path run for ts 30 ...
 path> golden section + pushoff, energy, delta, step:     -167.147795390896       -0.628351553490063E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3761207971E-01
 Plus  side of path:                      92 steps. Energy=    -167.7859641       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.167863581332       -0.829033457854393E-01   -0.199689437999062    
 Minus side of path:                     124 steps. Energy=    -168.6642079       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7859641 0.70100         -167.0849602  1.5792         -168.6642079   4.965   1.826   3.456  10.994
        *NEW* (Placed in 57)                                    *NEW* (Placed in 58)
 Connection established between members of the U set.

 tryconnect> 160-iteration DNEB run for minima 22_U and 25_U using 8 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.427262471    
 Time to go through NEB:    9.8289999999999544E-002
 Double-ended search iterations= 160 RMS= 0.4712 Dev= 22.58% S= 16.03 time= 0.10
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.14
 Energies:
  -166.66300741700300     
  -167.71357904498339     

 >>>>>  Path run for ts 31 ...
 path> golden section + pushoff, energy, delta, step:     -166.678548480161       -0.155410631581674E-01    0.177014326265680    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8554882238E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6338532962E-01
 Plus  side of path:                     172 steps. Energy=    -168.7260484       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.704331318893       -0.413239018897400E-01   -0.199689437999062    
 Minus side of path:                     110 steps. Energy=    -168.8287768       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7260484  2.0630         -166.6630074  2.1658         -168.8287768   8.346   2.120   2.100  18.099
        *NEW* (Placed in 59)                                    Known (#22)
 Connection established between members of the U set.

 >>>>>  Path run for ts 32 ...
 path> golden section + pushoff, energy, delta, step:     -167.725395265949       -0.118162209654713E-01    0.117650113013404    
 Plus  side of path:                      70 steps. Energy=    -167.7330477       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.773711950097       -0.601329051138748E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3497501044E-01
 Minus side of path:                      93 steps. Energy=    -168.5547578       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7330477 0.19469E-01     -167.7135790 0.84118         -168.5547578   1.700   1.020   2.887  13.163
        *NEW* (Placed in 60)                                    *NEW* (Placed in 61)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 22_U and 34_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.9679000000000002E-002
 Double-ended search iterations= 80 RMS= 0.2153 Dev= 11.83% S= 4.83 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7582065608E-01
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.19
 Energies:
  -167.93383605505977     
  -166.17047233830061     

 >>>>>  Path run for ts 33 ...
 path> golden section + pushoff, energy, delta, step:     -167.982480410532       -0.486443554725327E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -169.9683118       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.980565688163       -0.467296331034959E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6845122844E-03
 Minus side of path:                     132 steps. Energy=    -168.5800781       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9683118  2.0345         -167.9338361 0.64624         -168.5800781   5.645   2.242   2.162  17.576
        *NEW* (Placed in 62)                                    Known (#23)
 Connection established between members of the U set.

 >>>>>  Path run for ts 34 ...
 path> golden section + pushoff, energy, delta, step:     -166.341088284039       -0.170615945738632        0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -167.0934101       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.344546146847       -0.174073808546751       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2352350083E-01
 Minus side of path:                      63 steps. Energy=    -168.6140330       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0934101 0.92294         -166.1704723  2.4436         -168.6140330   2.332   1.482   4.035   9.418
        Known (#34)                                             *NEW* (Placed in 63)
 Connection established between members of the U set.

 tryconnect> 180-iteration DNEB run for minima 31_U and 34_U using 9 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.898278328    
 Time to go through NEB:    9.5487000000000322E-002
 Double-ended search iterations= 180 RMS= 0.4975 Dev= 6.30% S= 18.06 time= 0.10
 Following    3 images are candidates for TS:    2    4    8  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          4
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          9
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6319701633E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1084028469E-01
 Converged to TS (number of iterations):         12
 DNEB run yielded 3 true transition state(s) time=      0.25
 Energies:
  -165.61516145840176     
  -165.00787000060950     
  -168.66628308582423     

 >>>>>  Path run for ts 35 ...
 path> golden section + pushoff, energy, delta, step:     -165.698801574205       -0.836401158037177E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3543944018E-01
 Plus  side of path:                     134 steps. Energy=    -168.5406938       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.700664346822       -0.855028884201943E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -166.2796251       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5406938  2.9255         -165.6151615 0.66446         -166.2796251   5.120   2.158   2.375  15.999
        *NEW* (Placed in 64)                                    *NEW* (Placed in 65)
 Connection established between members of the U set.

 >>>>>  Path run for ts 36 ...
 path> golden section + pushoff, energy, delta, step:     -165.081268223777       -0.733982231672030E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8665670560E-01
 Plus  side of path:                      81 steps. Energy=    -165.8895227       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.104406683569       -0.965366829598793E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7500141677E-01
 Minus side of path:                     127 steps. Energy=    -167.8967991       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8895227 0.88165         -165.0078700  2.8889         -167.8967991   4.892   1.858   2.587  14.688
        *NEW* (Placed in 66)                                    *NEW* (Placed in 67)
 Connection established between members of the U set.

 >>>>>  Path run for ts 37 ...
 path> golden section + pushoff, energy, delta, step:     -168.707169685064       -0.408865992394851E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1397840700E-02
 Plus  side of path:                      94 steps. Energy=    -169.5162385       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.713509447664       -0.472263618397051E-01   -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -168.7731605       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5162385 0.84996         -168.6662831 0.10688         -168.7731605   2.183   1.154   3.601  10.554
        *NEW* (Placed in 68)                                    *NEW* (Placed in 69)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 31_U and 40_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    4.7717000000000453E-002
 Double-ended search iterations= 120 RMS= 0.1517 Dev= 4.50% S= 7.28 time= 0.05
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -164.41666761841392     

 >>>>>  Path run for ts 38 ...
 path> golden section + pushoff, energy, delta, step:     -164.661404975635       -0.244737357221425        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7323737642E-01
 Plus  side of path:                     148 steps. Energy=    -167.6286290       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -164.546853254021       -0.130185635607319       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7766723654E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6120865945E-01
 Minus side of path:                     164 steps. Energy=    -166.4930385       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6286290  3.2120         -164.4166676  2.0764         -166.4930385   5.701   2.144   1.868  20.344
        *NEW* (Placed in 70)                                    *NEW* (Placed in 71)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 38_U and 41_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    9.9099999999996413E-003
 Double-ended search iterations= 60 RMS= 0.1453 Dev= 4.77% S= 3.22 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.86067740428993     

 >>>>>  Path run for ts 39 ...
 path> golden section + pushoff, energy, delta, step:     -167.945760102515       -0.850826982249657E-01    0.199689437999062    
 Plus  side of path:                      67 steps. Energy=    -168.0122456       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.901562792848       -0.408853885585643E-01   -0.163621460513077    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2258109172E-01
 Minus side of path:                     124 steps. Energy=    -168.3413887       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0122456 0.15157         -167.8606774 0.48071         -168.3413887   2.208   1.019  12.886   2.949
        *NEW* (Placed in 72)                                    Known (#38)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 1_S and 38_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.6185999999999829E-002
 Double-ended search iterations= 100 RMS= 0.2292 Dev= 11.28% S= 6.06 time= 0.04
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3870647236E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8745206524E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5360184836E-01
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=      0.25
 Energies:
  -169.37043769511857     

 >>>>>  Path run for ts 40 ...
 path> golden section + pushoff, energy, delta, step:     -169.383291303881       -0.128536087622706E-01    0.137694101254451    
 Plus  side of path:                      75 steps. Energy=    -169.4162518       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.414226969972       -0.437892748531965E-01   -0.199689437999062    
 Minus side of path:                     108 steps. Energy=    -170.0335361       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4162518 0.45814E-01     -169.3704377 0.66310         -170.0335361   2.593   1.435   3.639  10.442
        *NEW* (Placed in 73)                                    *NEW* (Placed in 74)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 74 minima and 40 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     30 steps with     17 missing connections, weight=     255.67    
 decide> The unconnected minima in the chain and their distances are:
    11        1.04    42    12        2.26    44    43        1.08    14    10        1.97    48    48        3.09    18    18        3.39    52    52        1.75     8     8        2.73    57    57        2.34    24    25        3.69    59    23        2.11    63    34        3.59    66    66        2.89    64    65        3.07    71    70        2.01    41    41        1.61    72    72        2.61     1 
 

 tryconnect> 40-iteration DNEB run for minima 11_F and 42_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.9260000000002080E-003
 Double-ended search iterations= 40 RMS= 0.0310 Dev= 4.03% S= 1.26 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.79312343379070     

 >>>>>  Path run for ts 41 ...
 path> golden section + pushoff, energy, delta, step:     -170.977058794255       -0.183935360463948        0.199689437999062    
 Plus  side of path:                      58 steps. Energy=    -172.8777364       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.852550617357       -0.594271835666120E-01   -0.143961348010820    
 Minus side of path:                      53 steps. Energy=    -170.9568946       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  2.0846         -170.7931234 0.16377         -170.9568946   1.992   1.043  12.314   3.086
        Known (#42)                                             Known (#11)
 Unconnected minimum 42 found its way to F set.

 tryconnect> 80-iteration DNEB run for minima 12_F and 44_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.7999999999999794E-002
 Double-ended search iterations= 80 RMS= 0.0390 Dev= 4.75% S= 3.47 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -169.41237360876681     

 >>>>>  Path run for ts 42 ...
 path> golden section + pushoff, energy, delta, step:     -169.458259746152       -0.458861373848265E-01    0.199689437999062    
 Plus  side of path:                      51 steps. Energy=    -169.4864777       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.523532251502       -0.111158642734978       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5792145872E-01
 Minus side of path:                      61 steps. Energy=    -170.9758958       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4864777 0.74104E-01     -169.4123736  1.5635         -170.9758958   1.755   1.236   1.542  24.644
        *NEW* (Placed in 75)                                    Known (#13)
 Unconnected minimum 75 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 14_U and 43_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.4749999999993406E-003
 Double-ended search iterations= 40 RMS= 0.0148 Dev= 2.27% S= 1.21 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -171.14772153931568     

 >>>>>  Path run for ts 43 ...
 path> golden section + pushoff, energy, delta, step:     -171.291683579641       -0.143962040324965        0.199689437999062    
 Plus  side of path:                      51 steps. Energy=    -171.3425902       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -171.329102228112       -0.181380688796423       -0.199689437999062    
 Minus side of path:                      57 steps. Energy=    -173.1343170       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3425902 0.19487         -171.1477215  1.9866         -173.1343170   1.943   1.078   6.609   5.750
        Known (#43)                                             Known (#14)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 10_U and 48_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.1466000000000420E-002
 Double-ended search iterations= 60 RMS= 0.1785 Dev= 20.48% S= 3.66 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8936903683E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5241671901E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6371244573E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6829252782E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8940713840E-01
 Converged to TS (number of iterations):         21
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7996873735E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.29
 Energies:
  -169.23041593346562     
  -168.22725422319772     
 isnewts> transition state is the same as number       25 energy=     -168.2272542232
 tryconnect> Will not repeat search for TS      2 same as TS     25

 >>>>>  Path run for ts 44 ...
 path> golden section + pushoff, energy, delta, step:     -169.243100650687       -0.126847172217879E-01    0.172135955010360    
 Plus  side of path:                      77 steps. Energy=    -169.3588226       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.243117639999       -0.127017065331358E-01   -0.173378203016840    
 Minus side of path:                     126 steps. Energy=    -169.8446588       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3588226 0.12841         -169.2304159 0.61424         -169.8446588   3.509   1.549   2.283  16.647
        *NEW* (Placed in 76)                                    *NEW* (Placed in 77)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 18_U and 48_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    5.0025999999999904E-002
 Double-ended search iterations= 120 RMS= 0.5282 Dev= 20.08% S= 8.51 time= 0.05
 Following    3 images are candidates for TS:    2    4    6  
 Converged to TS (number of iterations):          4
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2223732084E-02
 Converged to TS (number of iterations):         17
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6757989121E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6174939164E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 3 true transition state(s) time=      0.27
 Energies:
  -165.05501778996026     
  -167.91315507359207     
  -167.61356936731667     

 >>>>>  Path run for ts 45 ...
 path> golden section + pushoff, energy, delta, step:     -165.190828911859       -0.135811121898769        0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -167.2681678       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.173374213310       -0.118356423349610       -0.199689437999062    
 Minus side of path:                      99 steps. Energy=    -167.3097453       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2681678  2.2132         -165.0550178  2.2547         -167.3097453   4.718   2.123   2.660  14.285
        *NEW* (Placed in 78)                                    *NEW* (Placed in 79)
 Connection established between members of the U set.

 >>>>>  Path run for ts 46 ...
 path> golden section + pushoff, energy, delta, step:     -167.923315614773       -0.101605411808521E-01    0.159985337260518    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4497093963E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7234576589E-01
 Plus  side of path:                     172 steps. Energy=    -168.5535385       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.918155025348       -0.499995175573531E-02   -0.111529493751255    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6477762123E-01
 Minus side of path:                     122 steps. Energy=    -168.3377866       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5535385 0.64038         -167.9131551 0.42463         -168.3377866   4.545   1.363   2.229  17.051
        *NEW* (Placed in 80)                                    *NEW* (Placed in 81)
 Connection established between members of the U set.

 >>>>>  Path run for ts 47 ...
 path> golden section + pushoff, energy, delta, step:     -167.727033875025       -0.113464507707988        0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -168.5803260       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.761623368011       -0.148054000694032       -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -168.4020418       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5803260 0.96676         -167.6135694 0.78847         -168.4020418   2.403   1.369   3.337  11.386
        Known (#48)                                             *NEW* (Placed in 82)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 18_U and 52_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    4.9634000000000178E-002
 Double-ended search iterations= 120 RMS= 0.2427 Dev= 13.59% S= 7.92 time= 0.05
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5489243636E-01
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5805439526E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=      0.16
 Energies:
  -166.09579000669694     
  -167.11069754838064     

 >>>>>  Path run for ts 48 ...
 path> golden section + pushoff, energy, delta, step:     -166.150292684220       -0.545026775226347E-01    0.199689437999062    
 Plus  side of path:                      75 steps. Energy=    -166.3227454       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.104733333274       -0.894332657657060E-02   -0.123296235756124    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7749488440E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2629375326E-01
 Minus side of path:                     176 steps. Energy=    -168.9231040       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.3227454 0.22696         -166.0957900  2.8273         -168.9231040   5.510   1.821   2.827  13.443
        *NEW* (Placed in 83)                                    *NEW* (Placed in 84)
 Connection established between members of the U set.

 >>>>>  Path run for ts 49 ...
 path> golden section + pushoff, energy, delta, step:     -167.112832212039       -0.213466365852355E-02    0.835921349913910E-01
 Plus  side of path:                      68 steps. Energy=    -167.1141895       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.170988883101       -0.602913347200911E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7703741809E-02
 Minus side of path:                     121 steps. Energy=    -167.8724662       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1141895 0.34920E-02     -167.1106975 0.76177         -167.8724662   1.937   1.038   1.897  20.030
        *NEW* (Placed in 85)                                    *NEW* (Placed in 86)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 8_U and 52_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.0690999999999562E-002
 Double-ended search iterations= 60 RMS= 0.0382 Dev= 0.44% S= 2.53 time= 0.01
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7390579552E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8798544695E-01
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=      0.15
 Energies:
  -164.85629268470174     

 >>>>>  Path run for ts 50 ...
 path> golden section + pushoff, energy, delta, step:     -164.942363485797       -0.860708010957296E-01    0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -165.3238204       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -164.942379031328       -0.860863466261321E-01   -0.199689437999062    
 Minus side of path:                     109 steps. Energy=    -166.0647620       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.3238204 0.46753         -164.8562927  1.2085         -166.0647620   4.317   2.194   1.627  23.356
        *NEW* (Placed in 87)                                    Known (#8)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 8_U and 57_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    2.7419000000000082E-002
 Double-ended search iterations= 100 RMS= 0.3062 Dev= 3.97% S= 7.45 time= 0.03
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.12
 Energies:
  -165.17719912241117     
  -167.06770818260858     

 >>>>>  Path run for ts 51 ...
 path> golden section + pushoff, energy, delta, step:     -165.196193326913       -0.189942045016096E-01    0.168262583507560    
 Plus  side of path:                     137 steps. Energy=    -166.9970701       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.192869436341       -0.156703139295189E-01   -0.156349214015961    
 Minus side of path:                      90 steps. Energy=    -166.0647620       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9970701  1.8199         -165.1771991 0.88756         -166.0647620   5.640   2.087   3.513  10.816
        Known (#56)                                             Known (#8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 52 ...
 path> golden section + pushoff, energy, delta, step:     -167.096782696030       -0.290745134213353E-01    0.199689437999062    
 Plus  side of path:                      96 steps. Energy=    -167.5924167       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.070303226929       -0.259504432034419E-02   -0.862232584961918E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5698854368E-03
 Minus side of path:                     161 steps. Energy=    -169.0036485       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5924167 0.52471         -167.0677082  1.9359         -169.0036485   5.863   1.709   7.640   4.974
        *NEW* (Placed in 88)                                    *NEW* (Placed in 89)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 24_U and 57_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.8146999999999025E-002
 Double-ended search iterations= 80 RMS= 0.4953 Dev= 7.58% S= 6.27 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -167.22982879755190     

 >>>>>  Path run for ts 53 ...
 path> golden section + pushoff, energy, delta, step:     -167.277100505879       -0.472717083274006E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5998466795E-01
 Plus  side of path:                     115 steps. Energy=    -168.6296295       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.234387110279       -0.455831272671503E-02   -0.957427527414470E-01
 Minus side of path:                      77 steps. Energy=    -167.2523546       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6296295  1.3998         -167.2298288 0.22526E-01     -167.2523546   2.562   1.402   5.786   6.567
        *NEW* (Placed in 90)                                    *NEW* (Placed in 91)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 25_U and 59_U using 7 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    7.6430000000000220E-002
 Double-ended search iterations= 140 RMS= 0.3309 Dev= 22.81% S= 11.64 time= 0.08
 Following    2 images are candidates for TS:    3    6  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7880146535E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8363524665E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5380727943E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7712786447E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4022156130E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6648176263E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8762693581E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7641108768E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5207959103E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7813652455E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2001964265E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6332518672E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8148310088E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6975267569E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1091509621E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6770956069E-01
 Converged to TS (number of iterations):         78
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1352502875E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1699580759E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.94
 Energies:
  -170.09778853722904     
  -167.94283850109576     

 >>>>>  Path run for ts 54 ...
 path> golden section + pushoff, energy, delta, step:     -170.147481339896       -0.496928026674084E-01    0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -171.3573395       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.109912003157       -0.121234659279423E-01   -0.121907360263343    
 Minus side of path:                      60 steps. Energy=    -170.1168886       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3573395  1.2596         -170.0977885 0.19100E-01     -170.1168886   1.879   1.025   6.868   5.533
        *NEW* (Placed in 92)                                    *NEW* (Placed in 93)
 Connection established between members of the U set.

 >>>>>  Path run for ts 55 ...
 path> golden section + pushoff, energy, delta, step:     -168.041252541179       -0.984140400834121E-01    0.199689437999062    
 Plus  side of path:                     113 steps. Energy=    -169.8402209       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.073807391310       -0.130968890214092       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2457502582E-01
 Minus side of path:                      89 steps. Energy=    -169.6717907       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8402209  1.8974         -167.9428385  1.7290         -169.6717907   5.413   1.971   2.686  14.149
        *NEW* (Placed in 94)                                    *NEW* (Placed in 95)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 23_U and 63_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.9121000000000166E-002
 Double-ended search iterations= 80 RMS= 0.1619 Dev= 10.25% S= 5.14 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8294681323E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -168.26875855940742     
  -168.79734652998920     

 >>>>>  Path run for ts 56 ...
 path> golden section + pushoff, energy, delta, step:     -168.344064711009       -0.753061516013815E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8970092903E-01
 Plus  side of path:                      74 steps. Energy=    -168.5469514       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.282735942794       -0.139773833862478E-01   -0.134825729499195    
 Minus side of path:                      80 steps. Energy=    -168.5800781       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5469514 0.27819         -168.2687586 0.31132         -168.5800781   2.110   1.011   1.769  21.476
        *NEW* (Placed in 96)                                    Known (#23)
 Connection established between members of the U set.

 >>>>>  Path run for ts 57 ...
 path> golden section + pushoff, energy, delta, step:     -168.906504643439       -0.109158113450178        0.199689437999062    
 Plus  side of path:                      62 steps. Energy=    -169.8983467       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.856447982687       -0.591014526980018E-01   -0.199305562254519    
 Minus side of path:                      70 steps. Energy=    -169.3712771       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8983467  1.1010         -168.7973465 0.57393         -169.3712771   2.711   1.444   1.757  21.633
        *NEW* (Placed in 97)                                    *NEW* (Placed in 98)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 34_U and 66_U using 7 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.287927676    
 Time to go through NEB:    7.6036000000000215E-002
 Double-ended search iterations= 140 RMS= 0.3164 Dev= 9.84% S= 10.82 time= 0.08
 Following    2 images are candidates for TS:    1    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5303403979E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7255821005E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6838547071E-01
 Converged to TS (number of iterations):         13
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.21
 Energies:
  -167.25788916990038     
  -165.46569520964516     

 >>>>>  Path run for ts 58 ...
 path> golden section + pushoff, energy, delta, step:     -167.284339044745       -0.264498748445021E-01    0.159601461515975    
 Plus  side of path:                      98 steps. Energy=    -168.2095530       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.340996063674       -0.831068937739587E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8375671366E-02
 Minus side of path:                     129 steps. Energy=    -170.0519439       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2095530 0.95166         -167.2578892  2.7941         -170.0519439   6.599   2.427   2.355  16.139
        *NEW* (Placed in 99)                                    *NEW* (Placed in 100)
 Connection established between members of the U set.

 >>>>>  Path run for ts 59 ...
 path> golden section + pushoff, energy, delta, step:     -165.549746305936       -0.840510962905228E-01    0.199689437999062    
 Plus  side of path:                     104 steps. Energy=    -166.2780625       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.558535860602       -0.928406509568163E-01   -0.199689437999062    
 Minus side of path:                     109 steps. Energy=    -166.6564315       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.2780625 0.81237         -165.4656952  1.1907         -166.6564315   5.023   1.698   3.318  11.451
        *NEW* (Placed in 101)                                   *NEW* (Placed in 102)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 64_U and 66_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    4.0797999999998780E-002
 Double-ended search iterations= 100 RMS= 0.2629 Dev= 29.79% S= 7.99 time= 0.04
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3355181547E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7530033595E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1300277474E-02
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -167.82622842120949     

 >>>>>  Path run for ts 60 ...
 path> golden section + pushoff, energy, delta, step:     -167.905083477181       -0.788550559717862E-01    0.179645449762776    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2678879189E-01
 Plus  side of path:                     157 steps. Energy=    -168.8283585       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.012639267085       -0.186410845875486       -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -169.0504163       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8283585  1.0021         -167.8262284  1.2242         -169.0504163   4.671   1.611   2.037  18.656
        *NEW* (Placed in 103)                                   *NEW* (Placed in 104)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 65_U and 71_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    5.7394999999999641E-002
 Double-ended search iterations= 120 RMS= 0.3390 Dev= 14.88% S= 9.06 time= 0.06
 Following    2 images are candidates for TS:    1    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5168601575E-01
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.15
 Energies:
  -166.65875849873981     
  -167.03148805445775     

 >>>>>  Path run for ts 61 ...
 path> golden section + pushoff, energy, delta, step:     -166.661038838946       -0.228034020597079E-02    0.150228594756755    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3475095891E-01
 Plus  side of path:                     197 steps. Energy=    -168.8858083       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -166.658781145351       -0.226466111143964E-04   -0.272429209872020E-01
 Minus side of path:                      67 steps. Energy=    -166.6587896       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8858083  2.2270         -166.6587585 0.31120E-04     -166.6587896   4.435   1.505   2.337  16.262
        *NEW* (Placed in 105)                                   *NEW* (Placed in 106)
 Connection established between members of the U set.

 >>>>>  Path run for ts 62 ...
 path> golden section + pushoff, energy, delta, step:     -167.085316335147       -0.538282806888901E-01    0.195669439010441    
 Plus  side of path:                      83 steps. Energy=    -168.4517981       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.060310458953       -0.288224044949175E-01   -0.152475842510565    
 Minus side of path:                     102 steps. Energy=    -167.5661461       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4517981  1.4203         -167.0314881 0.53466         -167.5661461   3.821   1.542   2.771  13.715
        *NEW* (Placed in 107)                                   *NEW* (Placed in 108)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 41_U and 70_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    2.0635000000000403E-002
 Double-ended search iterations= 80 RMS= 0.0999 Dev= 4.23% S= 3.70 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.18137902949951     

 >>>>>  Path run for ts 63 ...
 path> golden section + pushoff, energy, delta, step:     -168.241393445045       -0.600144155455382E-01    0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -168.7554773       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.212815968598       -0.314369390984552E-01   -0.186533820511282    
 Minus side of path:                      86 steps. Energy=    -168.7784988       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7554773 0.57410         -168.1813790 0.59712         -168.7784988   2.260   1.474   1.958  19.411
        *NEW* (Placed in 109)                                   *NEW* (Placed in 110)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 41_U and 72_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.0519000000000389E-002
 Double-ended search iterations= 60 RMS= 0.0821 Dev= 5.06% S= 2.54 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.98616271963209     

 >>>>>  Path run for ts 64 ...
 path> golden section + pushoff, energy, delta, step:     -169.001630669810       -0.154679501774808E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -169.6639251       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.988087811216       -0.192509158387111E-02   -0.101004999741443    
 Minus side of path:                      98 steps. Energy=    -169.0139009       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6639251 0.67776         -168.9861627 0.27738E-01     -169.0139009   2.381   1.338   8.950   4.246
        *NEW* (Placed in 111)                                   Known (#41)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 1_S and 72_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.3535000000000323E-002
 Double-ended search iterations= 100 RMS= 0.3616 Dev= 14.84% S= 7.46 time= 0.04
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5480883425E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -168.10863577468393     
 isnewts> transition state is the same as number       19 energy=     -168.1086357747
 tryconnect> Will not repeat search for TS      1 same as TS     19
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 111 minima and 64 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     37 steps with     15 missing connections, weight=     248.33    
 decide> The unconnected minima in the chain and their distances are:
    75        1.94    44    10        2.13    47    82        3.29    83    83        3.37     8    55        2.33    57    57        2.04    90    91        0.51    24    25        1.77    60    60        3.60    59    96        1.79    63    35        3.68    66    66        2.91   104   104        3.30    70    70        2.01    40   111        2.82     1 
 

 tryconnect> 60-iteration DNEB run for minima 44_U and 75_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.2038999999999689E-002
 Double-ended search iterations= 60 RMS= 0.0531 Dev= 6.53% S= 2.76 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5596603863E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -169.34776229152334     

 >>>>>  Path run for ts 65 ...
 path> golden section + pushoff, energy, delta, step:     -169.386225259399       -0.384629678754038E-01    0.199689437999062    
 Plus  side of path:                      57 steps. Energy=    -169.4864777       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.430940705182       -0.831784136588851E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2127840037E-01
 Minus side of path:                      66 steps. Energy=    -170.8848258       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4864777 0.13872         -169.3477623  1.5371         -170.8848258   1.622   1.151  10.897   3.487
        Known (#75)                                             *NEW* (Placed in 112)
 Unconnected minimum 112 found its way to F set.

 tryconnect> 80-iteration DNEB run for minima 10_U and 47_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.9097999999999402E-002
 Double-ended search iterations= 80 RMS= 0.1764 Dev= 15.16% S= 4.19 time= 0.03
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3572460507E-01
 Converged to TS (number of iterations):          8
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7053306804E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4658315731E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.15
 Energies:
  -167.77311375355720     
  -168.60217413690549     

 >>>>>  Path run for ts 66 ...
 path> golden section + pushoff, energy, delta, step:     -167.815943456038       -0.428297024803328E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3328693369E-01
 Plus  side of path:                      93 steps. Energy=    -168.5142393       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.814192842083       -0.410790885258336E-01   -0.199689437999062    
 Minus side of path:                     109 steps. Energy=    -169.3986548       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5142393 0.74113         -167.7731138  1.6255         -169.3986548   4.243   1.896   1.918  19.815
        *NEW* (Placed in 113)                                   *NEW* (Placed in 114)
 Connection established between members of the U set.

 >>>>>  Path run for ts 67 ...
 path> golden section + pushoff, energy, delta, step:     -168.632055422725       -0.298812858194424E-01    0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -169.0383106       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.604735454070       -0.256131716457730E-02   -0.103873371514010    
 Minus side of path:                      65 steps. Energy=    -168.6073511       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0383106 0.43614         -168.6021741 0.51769E-02     -168.6073511   1.434   0.669   7.296   5.208
        Known (#47)                                             *NEW* (Placed in 115)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 82_U and 83_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    5.2474999999999383E-002
 Double-ended search iterations= 120 RMS= 0.3977 Dev= 15.86% S= 8.77 time= 0.05
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -165.81733840178779     
  -165.99047088684742     

 >>>>>  Path run for ts 68 ...
 path> golden section + pushoff, energy, delta, step:     -165.864611295912       -0.472728941239779E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5001407955E-01
 Plus  side of path:                     148 steps. Energy=    -166.3227673       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.853966264099       -0.366278623110077E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4799912738E-01
 Minus side of path:                     118 steps. Energy=    -168.5959139       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.3227673 0.50543         -165.8173384  2.7786         -168.5959139   4.867   2.127   2.209  17.202
        *NEW* (Placed in 116)                                   *NEW* (Placed in 117)
 Connection established between members of the U set.

 >>>>>  Path run for ts 69 ...
 path> golden section + pushoff, energy, delta, step:     -166.015853211709       -0.253823248615959E-01    0.166252584010654    
 Plus  side of path:                      70 steps. Energy=    -166.1848610       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.121407591339       -0.130936704491461       -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -167.7767406       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.1848610 0.19439         -165.9904709  1.7863         -167.7767406   2.227   1.366   5.088   7.468
        *NEW* (Placed in 118)                                   *NEW* (Placed in 119)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 8_U and 83_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    5.5418999999998775E-002
 Double-ended search iterations= 120 RMS= 0.5910 Dev= 10.00% S= 10.77 time= 0.06
 Following    2 images are candidates for TS:    2    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7985304855E-01
 Converged to TS (number of iterations):         10
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2694609224E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7044436775E-01
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=      0.26
 Energies:
  -166.82721050374104     
  -171.65968340172699     

 >>>>>  Path run for ts 70 ...
 path> golden section + pushoff, energy, delta, step:     -166.849118015516       -0.219075117753675E-01    0.150228594756755    
 Plus  side of path:                      53 steps. Energy=    -167.1142950       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.829072940983       -0.186243724192536E-02   -0.609170232407807E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8106657161E-01
 Minus side of path:                      70 steps. Energy=    -167.0780179       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1142950 0.28708         -166.8272105 0.25081         -167.0780179   1.347   0.883  31.268   1.215
        *NEW* (Placed in 120)                                   *NEW* (Placed in 121)
 Connection established between members of the U set.

 >>>>>  Path run for ts 71 ...
 path> golden section + pushoff, energy, delta, step:     -171.794639862527       -0.134956460800311        0.199689437999062    
 Plus  side of path:                      54 steps. Energy=    -172.2349265       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -171.759779671782       -0.100096270054934       -0.199689437999062    
 Minus side of path:                      48 steps. Energy=    -172.2981288       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.2349265 0.57524         -171.6596834 0.63845         -172.2981288   1.654   1.366   1.478  25.711
        *NEW* (Placed in 122)                                   *NEW* (Placed in 123)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 55_U and 57_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.7364999999999640E-002
 Double-ended search iterations= 80 RMS= 0.7411 Dev= 22.88% S= 5.90 time= 0.03
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6124353085E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6036713507E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=      0.17
 Energies:
  -165.72159185521414     
  -166.42634179739818     

 >>>>>  Path run for ts 72 ...
 path> golden section + pushoff, energy, delta, step:     -165.872932752010       -0.151340896795915        0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -167.0145072       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.871001484299       -0.149409629084460       -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -166.9230037       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0145072  1.2929         -165.7215919  1.2014         -166.9230037   2.421   1.270  25.670   1.480
        *NEW* (Placed in 124)                                   *NEW* (Placed in 125)
 Connection established between members of the U set.

 >>>>>  Path run for ts 73 ...
 path> golden section + pushoff, energy, delta, step:     -166.432862291592       -0.652049419355194E-02    0.158359213510056    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2217717941E-01
 Plus  side of path:                     103 steps. Energy=    -167.7248855       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.442408912363       -0.160671149644998E-01   -0.199689437999062    
 Minus side of path:                      97 steps. Energy=    -166.5306968       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7248855  1.2985         -166.4263418 0.10435         -166.5306968   2.600   1.554   2.767  13.734
        *NEW* (Placed in 126)                                   *NEW* (Placed in 127)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 57_U and 90_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.8792999999998727E-002
 Double-ended search iterations= 80 RMS= 0.2303 Dev= 11.85% S= 4.96 time= 0.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.13916489728288     

 >>>>>  Path run for ts 74 ...
 path> golden section + pushoff, energy, delta, step:     -168.249238848407       -0.110073951124008        0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -168.6947211       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.261200180176       -0.122035282892995       -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -168.3656014       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6947211 0.55556         -168.1391649 0.22644         -168.3656014   1.465   0.870   6.999   5.429
        *NEW* (Placed in 128)                                   *NEW* (Placed in 129)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 24_U and 91_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5340000000013703E-003
 Double-ended search iterations= 40 RMS= 0.0085 Dev= 2.09% S= 0.56 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.22820130479096     

 >>>>>  Path run for ts 75 ...
 path> golden section + pushoff, energy, delta, step:     -167.243815233393       -0.156139286023915E-01    0.160990337008062    
 Plus  side of path:                      73 steps. Energy=    -167.2523546       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.230877096142       -0.267579135120855E-02   -0.904805057437498E-01
 Minus side of path:                      76 steps. Energy=    -167.2329847       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2523546 0.24153E-01     -167.2282013 0.47834E-02     -167.2329847   0.407   0.326   4.797   7.921
        Known (#91)                                             *NEW* (Placed in 130)
 addnewmin> *** WARNING *** Distance between minima     0.257138 is less than tolerance but difference is outside tolerance
 addnewmin> Energies are     -167.2381787        -167.2329847    
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 25_U and 60_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.4342000000000965E-002
 Double-ended search iterations= 60 RMS= 0.0703 Dev= 13.32% S= 2.32 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.07782254393095     

 >>>>>  Path run for ts 76 ...
 path> golden section + pushoff, energy, delta, step:     -166.228302668800       -0.150480124869517        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1676958004E-04
 Plus  side of path:                      60 steps. Energy=    -168.9568585       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.210236572575       -0.132414028643637       -0.199689437999062    
 Minus side of path:                      60 steps. Energy=    -166.8049396       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9568585  2.8790         -166.0778225 0.72712         -166.8049396   2.439   1.488  15.725   2.416
        *NEW* (Placed in 131)                                   Known (#25)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 59_U and 60_U using 7 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    6.7453000000000429E-002
 Double-ended search iterations= 140 RMS= 0.1768 Dev= 12.96% S= 9.95 time= 0.07
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.12
 Energies:
  -168.67902010297288     
  -167.49778672279595     

 >>>>>  Path run for ts 77 ...
 path> golden section + pushoff, energy, delta, step:     -168.696557909603       -0.175378066300880E-01    0.136067977503989    
 Plus  side of path:                      80 steps. Energy=    -169.0296089       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.739021373861       -0.600012708877671E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5993344285E-01
 Minus side of path:                      94 steps. Energy=    -169.5140958       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0296089 0.35059         -168.6790201 0.83508         -169.5140958   2.292   1.183   4.490   8.464
        *NEW* (Placed in 132)                                   *NEW* (Placed in 133)
 Connection established between members of the U set.

 >>>>>  Path run for ts 78 ...
 path> golden section + pushoff, energy, delta, step:     -167.591178195207       -0.933914724111844E-01    0.192179943252184    
 Plus  side of path:                      76 steps. Energy=    -167.7360868       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.526018740889       -0.282320180930924E-01   -0.126164607512372    
 Minus side of path:                      77 steps. Energy=    -167.5913242       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7360868 0.23830         -167.4977867 0.93537E-01     -167.5913242   0.888   0.594  28.819   1.319
        *NEW* (Placed in 134)                                   *NEW* (Placed in 135)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 63_U and 96_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    9.9260000000001014E-003
 Double-ended search iterations= 60 RMS= 0.1353 Dev= 8.68% S= 4.14 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.79734652998891     
 isnewts> transition state is the same as number       57 energy=     -168.7973465300
 tryconnect> Will not repeat search for TS      1 same as TS     57

 tryconnect> 140-iteration DNEB run for minima 35_U and 66_U using 7 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.287927676    
 Time to go through NEB:    7.9983000000000359E-002
 Double-ended search iterations= 140 RMS= 0.4223 Dev= 12.74% S= 11.12 time= 0.08
 Following    3 images are candidates for TS:    1    3    5  
 Converged to TS (number of iterations):          4
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8774512540E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8506002807E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8118297023E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4041971638E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7871417556E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7961834253E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2242875322E-01
 Converged to TS (number of iterations):         20
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8769987417E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5542910496E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3464317140E-01
 Converged to TS (number of iterations):         20
 DNEB run yielded 3 true transition state(s) time=      0.47
 Energies:
  -167.60760387596918     
  -167.28197843407781     
  -167.09816269103712     

 >>>>>  Path run for ts 79 ...
 path> golden section + pushoff, energy, delta, step:     -167.690584184515       -0.829803085460696E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6873843541E-02
 Plus  side of path:                      61 steps. Energy=    -169.2402415       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.725166479486       -0.117562603516774       -0.199689437999062    
 Minus side of path:                      56 steps. Energy=    -168.0231550       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2402415  1.6326         -167.6076039 0.41555         -168.0231550   1.783   1.062  32.278   1.177
        *NEW* (Placed in 136)                                   *NEW* (Placed in 137)
 Connection established between members of the U set.

 >>>>>  Path run for ts 80 ...
 path> golden section + pushoff, energy, delta, step:     -167.351100176799       -0.691217427214212E-01    0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -168.0330151       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.391689727792       -0.109711293714298       -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -168.2580223       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0330151 0.75104         -167.2819784 0.97604         -168.2580223   2.759   1.453   2.847  13.347
        *NEW* (Placed in 138)                                   *NEW* (Placed in 139)
 Connection established between members of the U set.

 >>>>>  Path run for ts 81 ...
 path> golden section + pushoff, energy, delta, step:     -167.153996054743       -0.558333637062560E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8567009207E-01
 Plus  side of path:                     154 steps. Energy=    -170.2748497       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.172805790488       -0.746430994510945E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -167.4220414       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2748497  3.1767         -167.0981627 0.32388         -167.4220414   5.797   2.393   1.819  20.894
        *NEW* (Placed in 140)                                   *NEW* (Placed in 141)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 66_U and 104_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    5.1616000000000994E-002
 Double-ended search iterations= 100 RMS= 0.1398 Dev= 23.72% S= 5.02 time= 0.05
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8910495553E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -165.13853362835559     

 >>>>>  Path run for ts 82 ...
 path> golden section + pushoff, energy, delta, step:     -165.224535700561       -0.860020722052184E-01    0.199689437999062    
 Plus  side of path:                      75 steps. Energy=    -167.4173194       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.184723906170       -0.461902778143326E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -166.3789160       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4173194  2.2788         -165.1385336  1.2404         -166.3789160   4.398   1.431  14.619   2.599
        *NEW* (Placed in 142)                                   *NEW* (Placed in 143)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 70_U and 104_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    7.0071000000000438E-002
 Double-ended search iterations= 120 RMS= 0.2440 Dev= 18.78% S= 8.19 time= 0.07
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4829431098E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.08164324266235     

 >>>>>  Path run for ts 83 ...
 path> golden section + pushoff, energy, delta, step:     -168.247511080311       -0.165867837649131        0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -169.0284186       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.240200055822       -0.158556813159663       -0.199689437999062    
 Minus side of path:                      83 steps. Energy=    -169.4185715       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0284186 0.94678         -168.0816432  1.3369         -169.4185715   3.497   1.669   3.603  10.546
        *NEW* (Placed in 144)                                   *NEW* (Placed in 145)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 40_U and 70_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.5335000000000107E-002
 Double-ended search iterations= 80 RMS= 0.2016 Dev= 14.20% S= 3.91 time= 0.03
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.90163410129909     

 >>>>>  Path run for ts 84 ...
 path> golden section + pushoff, energy, delta, step:     -167.922900539182       -0.212664378832983E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -169.7955179       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.906795063803       -0.516096250356668E-02   -0.146208595763025    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6632931251E-01
 Minus side of path:                      98 steps. Energy=    -168.8369291       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7955179  1.8939         -167.9016341 0.93530         -168.8369291   3.597   1.602   5.974   6.361
        *NEW* (Placed in 146)                                   *NEW* (Placed in 147)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 1_S and 111_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    3.9024000000001280E-002
 Double-ended search iterations= 100 RMS= 0.1593 Dev= 14.26% S= 7.25 time= 0.04
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5819009588E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.10
 Energies:
  -169.59525785512145     
  -167.99460578621765     

 >>>>>  Path run for ts 85 ...
 path> golden section + pushoff, energy, delta, step:     -169.727707544669       -0.132449689547741        0.199689437999062    
 Plus  side of path:                      69 steps. Energy=    -170.8269505       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.710758506944       -0.115500651822146       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3631925843E-01
 Minus side of path:                      61 steps. Energy=    -173.9284266       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.8269505  1.2317         -169.5952579  4.3332         -173.9284266   3.356   1.962   6.603   5.755
        *NEW* (Placed in 148)                                   Known (#1)
 Unconnected minimum 148 found its way to S set.

 >>>>>  Path run for ts 86 ...
 path> golden section + pushoff, energy, delta, step:     -168.059123226706       -0.645174404883448E-01    0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -168.7786245       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.047725456605       -0.531196703875310E-01   -0.199689437999062    
 Minus side of path:                      96 steps. Energy=    -168.9895914       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7786245 0.78402         -167.9946058 0.99499         -168.9895914   4.039   1.761   1.817  20.908
        *NEW* (Placed in 149)                                   *NEW* (Placed in 150)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 150 minima and 86 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     42 steps with     15 missing connections, weight=     238.50    
 decide> The unconnected minima in the chain and their distances are:
   112        1.63    44    10        2.07   115    48        3.08   119   118        3.40     8    55        2.89    90   130        0.26    24   131        3.72    59    22        2.11    63    34        0.78   137   136        3.50    66    66        2.97   105   106        3.28    71    70        1.98     3     3        0.52    40   111        2.69   148 
 

 tryconnect> 60-iteration DNEB run for minima 44_U and 112_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    1.1428000000000438E-002
 Double-ended search iterations= 60 RMS= 0.0492 Dev= 1.10% S= 2.19 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.04129618178592     

 >>>>>  Path run for ts 87 ...
 path> golden section + pushoff, energy, delta, step:     -170.178961348795       -0.137665167009402        0.199689437999062    
 Plus  side of path:                      61 steps. Energy=    -170.8848258       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.179162923539       -0.137866741752674       -0.199689437999062    
 Minus side of path:                      63 steps. Energy=    -170.8848258       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.8848258 0.84353         -170.0412962 0.84353         -170.8848258   1.826   1.269   3.298  11.521
        Known (#112)                                            *NEW* (Placed in 151)
 Minima rack redimentioned to hold 300 minima.
 Unconnected minimum 151 found its way to F set.

 tryconnect> 80-iteration DNEB run for minima 10_U and 115_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.7054000000001466E-002
 Double-ended search iterations= 80 RMS= 0.2376 Dev= 17.75% S= 4.63 time= 0.03
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5712724612E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6406415465E-01
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.18
 Energies:
  -167.72165061211822     
  -167.63340705106279     

 >>>>>  Path run for ts 88 ...
 path> golden section + pushoff, energy, delta, step:     -167.750868286281       -0.292176741626520E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4432036833E-01
 Plus  side of path:                     125 steps. Energy=    -169.3986548       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.743416563173       -0.217659510543058E-01   -0.176393202259604    
 Minus side of path:                     105 steps. Energy=    -168.7624871       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3986548  1.6770         -167.7216506  1.0408         -168.7624871   5.887   2.568   2.299  16.527
        Known (#114)                                            *NEW* (Placed in 152)
 Connection established between members of the U set.

 >>>>>  Path run for ts 89 ...
 path> golden section + pushoff, energy, delta, step:     -167.692708113716       -0.593010626533896E-01    0.199689437999062    
 Plus  side of path:                     106 steps. Energy=    -169.0383106       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.694096163279       -0.606891122166644E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6512373399E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7457000850E-01
 Minus side of path:                     157 steps. Energy=    -168.8425930       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0383106  1.4049         -167.6334071  1.2092         -168.8425930   4.965   1.761   6.206   6.124
        Known (#47)                                             *NEW* (Placed in 153)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 48_U and 119_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    4.9023000000000039E-002
 Double-ended search iterations= 120 RMS= 0.1728 Dev= 15.83% S= 7.77 time= 0.05
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6764179437E-01
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=      0.20
 Energies:
  -166.16449901049231     
  -167.38258614257327     

 >>>>>  Path run for ts 90 ...
 path> golden section + pushoff, energy, delta, step:     -166.204142346631       -0.396433361390507E-01    0.199689437999062    
 Plus  side of path:                      96 steps. Energy=    -166.4330486       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.241767032928       -0.772680224355327E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -166.5337316       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4330486 0.26855         -166.1644990 0.36923         -166.5337316   1.990   1.025  17.305   2.196
        *NEW* (Placed in 154)                                   *NEW* (Placed in 155)
 Connection established between members of the U set.

 >>>>>  Path run for ts 91 ...
 path> golden section + pushoff, energy, delta, step:     -167.519806803835       -0.137220661262148        0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -168.1168087       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.443325316988       -0.607391744144934E-01   -0.159601461515975    
 Minus side of path:                      80 steps. Energy=    -167.4871830       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1168087 0.73422         -167.3825861 0.10460         -167.4871830   1.651   0.950   5.072   7.493
        *NEW* (Placed in 156)                                   *NEW* (Placed in 157)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 8_U and 118_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    5.2123000000001696E-002
 Double-ended search iterations= 120 RMS= 0.4969 Dev= 9.94% S= 9.92 time= 0.05
 Following    1 images are candidates for TS:    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1242103018E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8461270112E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.9624426629E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6773636829E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5243390741E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1637268631E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4157431140E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5373197970E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3029015697E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6147318575E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1023633546E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1750227909E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3965577326E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1919443977E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1179014802E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2348667017E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8628043383E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7155901182E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4754705502E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2405901546E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5902925140E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3442580042E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1569455690E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5632595734E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6754828995E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7549046148E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1936066977E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3465145554E-01
 Failed to converge to TS (number of iterations):        201
 DNEB run yielded 0 true transition state(s) time=      2.25

 tryconnect> 100-iteration DNEB run for minima 55_U and 90_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    2.8603000000000378E-002
 Double-ended search iterations= 100 RMS= 0.2944 Dev= 11.47% S= 9.03 time= 0.03
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1639056412E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.9771403969E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1417053640E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1622447350E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1679091817E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1475535960E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8462979418E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1539383364E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3938682737E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2775079404E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2481123213E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1341327893E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4929850624E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4256785510E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1208844322E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2210864221E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2832931607E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6421012989E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1007094296E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1016384397E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2242447894E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2942207600E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.9834317036E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1364155026E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2390067588E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4357020176E-01
 Failed to converge to TS (number of iterations):        201
 DNEB run yielded 1 true transition state(s) time=      2.44
 Energies:
  -167.06735537335678     

 >>>>>  Path run for ts 92 ...
 path> golden section + pushoff, energy, delta, step:     -167.095017324515       -0.276619511577678E-01    0.199689437999062    
 Plus  side of path:                     118 steps. Energy=    -169.3780016       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.087018602553       -0.196632291965955E-01   -0.163000336510077    
 Minus side of path:                      78 steps. Energy=    -167.1119254       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3780016  2.3106         -167.0673554 0.44570E-01     -167.1119254   3.857   1.779   3.533  10.756
        *NEW* (Placed in 158)                                   *NEW* (Placed in 159)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 24_U and 130_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    4.0140000000015164E-003
 Double-ended search iterations= 31 RMS= 0.0010 Dev= 0.19% S= 0.26 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.23175751146513     

 >>>>>  Path run for ts 93 ...
 path> golden section + pushoff, energy, delta, step:     -167.232506335852       -0.748824387216018E-03    0.701992692387885E-01
 Plus  side of path:                      72 steps. Energy=    -167.2329847       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.234511966378       -0.275445491251958E-02   -0.112387866011507    
 Minus side of path:                      74 steps. Energy=    -167.2381787       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2329847 0.12272E-02     -167.2317575 0.64211E-02     -167.2381787   0.302   0.257   1.967  19.321
        Known (#130)                                            Known (#24)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 59_U and 131_U using 7 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    8.8438000000000017E-002
 Double-ended search iterations= 140 RMS= 0.3389 Dev= 18.67% S= 11.82 time= 0.09
 Following    2 images are candidates for TS:    3    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5101267507E-01
 Converged to TS (number of iterations):          7
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5658298420E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5130043473E-01
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=      0.20
 Energies:
  -167.13701289580422     
  -167.97331901318873     

 >>>>>  Path run for ts 94 ...
 path> golden section + pushoff, energy, delta, step:     -167.194310055407       -0.572971596032232E-01    0.199689437999062    
 Plus  side of path:                      94 steps. Energy=    -167.5751543       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.204654423242       -0.676415274375586E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -167.6012019       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5751543 0.43814         -167.1370129 0.46419         -167.6012019   2.342   1.309   3.307  11.492
        *NEW* (Placed in 160)                                   *NEW* (Placed in 161)
 Connection established between members of the U set.

 >>>>>  Path run for ts 95 ...
 path> golden section + pushoff, energy, delta, step:     -168.085276887822       -0.111957874633276        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8563254888E-01
 Plus  side of path:                      71 steps. Energy=    -169.9473642       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.006529811013       -0.332107978244096E-01   -0.162616460765319    
 Minus side of path:                      75 steps. Energy=    -168.1005891       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9473642  1.9740         -167.9733190 0.12727         -168.1005891   2.636   1.550   3.445  11.030
        *NEW* (Placed in 162)                                   *NEW* (Placed in 163)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 22_U and 63_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.1302000000002153E-002
 Double-ended search iterations= 80 RMS= 0.1492 Dev= 19.52% S= 3.98 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.58551099208049     

 >>>>>  Path run for ts 96 ...
 path> golden section + pushoff, energy, delta, step:     -168.770325693101       -0.184814701020059        0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -169.3712771       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.816997613180       -0.231486621099378       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6102188967E-01
 Minus side of path:                      50 steps. Energy=    -169.9974466       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3712771 0.78577         -168.5855110  1.4119         -169.9974466   1.874   1.095   2.808  13.534
        Known (#98)                                             *NEW* (Placed in 164)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 34_U and 137_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    5.6790000000006557E-003
 Double-ended search iterations= 40 RMS= 0.0185 Dev= 8.19% S= 0.93 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.08375252185755     

 >>>>>  Path run for ts 97 ...
 path> golden section + pushoff, energy, delta, step:     -167.219978180093       -0.136225658235588        0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -168.0231550       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.091472154337       -0.771963247922258E-02   -0.849810104836925E-01
 Minus side of path:                      52 steps. Energy=    -167.0934101       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0231550 0.93940         -167.0837525 0.96575E-02     -167.0934101   1.535   0.779   4.674   8.130
        Known (#137)                                            Known (#34)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 66_U and 136_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    4.2322999999999666E-002
 Double-ended search iterations= 120 RMS= 0.1882 Dev= 3.01% S= 8.41 time= 0.04
 Following    2 images are candidates for TS:    3    6  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6156609918E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7680663939E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2606097009E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7694786991E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5138585342E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2697821387E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6916299934E-01
 Converged to TS (number of iterations):         29
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6950541278E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5050516750E-02
 Converged to TS (number of iterations):         10
 DNEB run yielded 2 true transition state(s) time=      0.39
 Energies:
  -167.44793034748398     
  -166.87058510307034     

 >>>>>  Path run for ts 98 ...
 path> golden section + pushoff, energy, delta, step:     -167.463850075822       -0.159197283385026E-01    0.146208595763025    
 Plus  side of path:                      75 steps. Energy=    -167.4756410       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.498753892590       -0.508235451055725E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -167.6046913       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4756410 0.27711E-01     -167.4479303 0.15676         -167.6046913   0.856   0.654   4.567   8.321
        *NEW* (Placed in 165)                                   *NEW* (Placed in 166)
 Connection established between members of the U set.

 >>>>>  Path run for ts 99 ...
 path> golden section + pushoff, energy, delta, step:     -166.948495789790       -0.779106867194344E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7699659190E-01
 Plus  side of path:                     104 steps. Energy=    -168.3808359       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.954286161939       -0.837010588682574E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -168.9266908       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3808359  1.5103         -166.8705851  2.0561         -168.9266908   4.457   2.000   4.325   8.786
        *NEW* (Placed in 167)                                   *NEW* (Placed in 168)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 66_U and 105_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.2419000000002427E-002
 Double-ended search iterations= 100 RMS= 0.1117 Dev= 13.31% S= 5.34 time= 0.04
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8865162899E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8348308733E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8263272055E-01
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=      0.25
 Energies:
  -165.89092250272790     

 >>>>>  Path run for ts 100 ...
 path> golden section + pushoff, energy, delta, step:     -165.918708636989       -0.277861342615893E-01    0.156733089760719    
 Plus  side of path:                     115 steps. Energy=    -166.7914644       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.934194424515       -0.432719217873228E-01   -0.186296572253602    
 Minus side of path:                      86 steps. Energy=    -166.1365114       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7914644 0.90054         -165.8909225 0.24559         -166.1365114   3.962   1.344   1.577  24.094
        *NEW* (Placed in 169)                                   *NEW* (Placed in 170)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 71_U and 106_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    7.2583000000001618E-002
 Double-ended search iterations= 120 RMS= 0.3317 Dev= 15.85% S= 8.03 time= 0.07
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -167.63835203445137     
 TS rack redimentioned to hold 200 ts.

 >>>>>  Path run for ts 101 ...
 path> golden section + pushoff, energy, delta, step:     -167.670724365820       -0.323723313687481E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8008795052E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6795196602E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5461443830E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8995228914E-01
 Plus  side of path:                     266 steps. Energy=    -169.7873031       time=       0.04
 path> golden section - pushoff, energy, delta, step:     -167.656441022872       -0.180889884202315E-01   -0.195432190752761    
 Minus side of path:                      92 steps. Energy=    -167.9860065       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7873031  2.1490         -167.6383520 0.34765         -167.9860065   7.561   2.096   1.713  22.179
        *NEW* (Placed in 171)                                   *NEW* (Placed in 172)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 3_U and 70_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.0010000000001185E-002
 Double-ended search iterations= 60 RMS= 0.1235 Dev= 6.31% S= 3.24 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.54792327744849     

 >>>>>  Path run for ts 102 ...
 path> golden section + pushoff, energy, delta, step:     -168.559420428381       -0.114971509320299E-01    0.141951348514691    
 Plus  side of path:                      89 steps. Energy=    -168.6985434       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.612208308063       -0.642850306147409E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -168.9143805       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6985434 0.15062         -168.5479233 0.36646         -168.9143805   2.138   1.057   2.493  15.243
        *NEW* (Placed in 173)                                   *NEW* (Placed in 174)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 3_U and 40_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.7209999999999752E-003
 Double-ended search iterations= 40 RMS= 0.0098 Dev= 0.96% S= 0.55 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -169.36742146748153     

 >>>>>  Path run for ts 103 ...
 path> golden section + pushoff, energy, delta, step:     -169.368315633218       -0.894165736440300E-03    0.623058987354631E-01
 Plus  side of path:                      75 steps. Energy=    -169.3685602       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.380281736507       -0.128602690257082E-01   -0.156733089760504    
 Minus side of path:                      82 steps. Energy=    -169.4268419       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3685602 0.11387E-02     -169.3674215 0.59420E-01     -169.4268419   0.718   0.521   2.780  13.667
        Known (#40)                                             Known (#3)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 111_U and 148_S using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.8506000000000142E-002
 Double-ended search iterations= 100 RMS= 0.2893 Dev= 6.22% S= 6.64 time= 0.03
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3957797731E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -169.58924921104907     

 >>>>>  Path run for ts 104 ...
 path> golden section + pushoff, energy, delta, step:     -169.680223712584       -0.909745015346175E-01    0.199689437999062    
 Plus  side of path:                      68 steps. Energy=    -169.9411189       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.591032941691       -0.178373064167658E-02   -0.635481467503433E-01
 Minus side of path:                      55 steps. Energy=    -169.5915621       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9411189 0.35187         -169.5892492 0.23129E-02     -169.5915621   0.799   0.446  27.664   1.374
        *NEW* (Placed in 175)                                   *NEW* (Placed in 176)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 176 minima and 104 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     52 steps with     19 missing connections, weight=     229.87    
 decide> The unconnected minima in the chain and their distances are:
   151        0.95    44    10        1.99   153    82        2.29   117   116        2.48   119   118        3.47     7    55        1.34   159   159        2.50    90   131        3.20   161   161        2.56    59    96        1.41   164    97        2.11   167   167        3.38    66    66        2.97   106   105        0.78    64    65        2.33    31    31        3.03   110   110        1.23    41   111        2.37   175   175        1.33   148 
 

 tryconnect> 40-iteration DNEB run for minima 44_U and 151_F using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    6.3650000000023965E-003
 Double-ended search iterations= 40 RMS= 0.0825 Dev= 11.11% S= 1.24 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.84431535756440     

 >>>>>  Path run for ts 105 ...
 path> golden section + pushoff, energy, delta, step:     -170.875790243704       -0.314748861397618E-01    0.129179606758988    
 Plus  side of path:                      51 steps. Energy=    -170.8848258       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.983432554762       -0.139117197198004       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1493145112E-01
 Minus side of path:                      63 steps. Energy=    -173.1343170       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.8848258 0.40510E-01     -170.8443154  2.2900         -173.1343170   1.754   1.050   6.684   5.685
        Known (#151)                                            *NEW* (Placed in 177)
 Unconnected minimum 177 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 10_U and 153_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.0158000000000555E-002
 Double-ended search iterations= 60 RMS= 0.1176 Dev= 7.64% S= 3.01 time= 0.01
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1977931581E-01
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.13
 Energies:
  -168.05973821241619     

 >>>>>  Path run for ts 106 ...
 path> golden section + pushoff, energy, delta, step:     -168.094332861589       -0.345946491729308E-01    0.159364213258295    
 Plus  side of path:                      66 steps. Energy=    -168.1372305       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.077337033205       -0.175988207886064E-01   -0.143340224006777    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7517327853E-01
 Minus side of path:                     100 steps. Energy=    -169.3986548       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1372305 0.77492E-01     -168.0597382  1.3389         -169.3986548   2.447   1.485   3.817   9.955
        *NEW* (Placed in 178)                                   Known (#114)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 82_U and 117_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.8739000000000061E-002
 Double-ended search iterations= 80 RMS= 0.1287 Dev= 9.71% S= 4.23 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5276544569E-01
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.10
 Energies:
  -166.39325992187966     
  -167.61360202565248     

 >>>>>  Path run for ts 107 ...
 path> golden section + pushoff, energy, delta, step:     -166.508575106641       -0.115315184761130        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8978409088E-01
 Plus  side of path:                     105 steps. Energy=    -169.4276780       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.422242065619       -0.289821437396540E-01   -0.179645449762776    
 Minus side of path:                      94 steps. Energy=    -168.4020418       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4276780  3.0344         -166.3932599  2.0088         -168.4020418   5.274   1.899   4.560   8.333
        *NEW* (Placed in 179)                                   Known (#82)
 Connection established between members of the U set.

 >>>>>  Path run for ts 108 ...
 path> golden section + pushoff, energy, delta, step:     -167.648828908897       -0.352268832440359E-01    0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -168.6095607       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.667245842968       -0.536438173153613E-01   -0.199689437999062    
 Minus side of path:                     106 steps. Energy=    -170.0394918       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6095607 0.99596         -167.6136020  2.4259         -170.0394918   4.966   1.883   2.116  17.959
        *NEW* (Placed in 180)                                   *NEW* (Placed in 181)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 116_U and 119_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.8276000000000181E-002
 Double-ended search iterations= 80 RMS= 0.2951 Dev= 15.23% S= 4.55 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -166.07717757991259     
  -166.50583991733450     

 >>>>>  Path run for ts 109 ...
 path> golden section + pushoff, energy, delta, step:     -166.191080083137       -0.113902503223983        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7218929380E-01
 Plus  side of path:                     109 steps. Energy=    -168.8768834       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.155565796842       -0.783882169295396E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -166.3731496       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8768834  2.7997         -166.0771776 0.29597         -166.3731496   3.967   1.612   3.278  11.591
        *NEW* (Placed in 182)                                   *NEW* (Placed in 183)
 Connection established between members of the U set.

 >>>>>  Path run for ts 110 ...
 path> golden section + pushoff, energy, delta, step:     -166.512964497874       -0.712458053988030E-02    0.118033988759071    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3881090387E-01
 Plus  side of path:                     128 steps. Energy=    -167.3150912       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.550720315990       -0.448803986551241E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8175859368E-01
 Minus side of path:                      94 steps. Energy=    -167.7729745       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3150912 0.80925         -166.5058399  1.2671         -167.7729745   4.662   1.397   2.537  14.975
        *NEW* (Placed in 184)                                   *NEW* (Placed in 185)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 7_U and 118_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    4.4415000000000759E-002
 Double-ended search iterations= 120 RMS= 0.3392 Dev= 18.13% S= 9.69 time= 0.04
 Following    2 images are candidates for TS:    2    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2038580258E-01
 Converged to TS (number of iterations):         16
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3342290649E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8793181450E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7561281945E-01
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=      0.39
 Energies:
  -167.41436178798770     
  -165.35559608462924     

 >>>>>  Path run for ts 111 ...
 path> golden section + pushoff, energy, delta, step:     -167.423426318296       -0.906453030856369E-02    0.114160617248351    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1631010958E-01
 Plus  side of path:                     127 steps. Energy=    -167.9793174       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.438565777905       -0.242039899175097E-01   -0.189164944008859    
 Minus side of path:                      92 steps. Energy=    -168.5701148       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9793174 0.56496         -167.4143618  1.1558         -168.5701148   3.872   1.829   3.986   9.532
        *NEW* (Placed in 186)                                   *NEW* (Placed in 187)
 Connection established between members of the U set.

 >>>>>  Path run for ts 112 ...
 path> golden section + pushoff, energy, delta, step:     -165.385565119536       -0.299690349066282E-01    0.130805730508326    
 Plus  side of path:                      68 steps. Energy=    -165.4250017       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.423681788067       -0.680857034377027E-01   -0.174383202764384    
 Minus side of path:                     103 steps. Energy=    -167.5083979       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.4250017 0.69406E-01     -165.3555961  2.1528         -167.5083979   2.968   1.321  17.906   2.122
        *NEW* (Placed in 188)                                   *NEW* (Placed in 189)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 55_U and 159_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.7920000000019058E-003
 Double-ended search iterations= 40 RMS= 0.0539 Dev= 0.54% S= 1.47 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -165.96294273646748     

 >>>>>  Path run for ts 113 ...
 path> golden section + pushoff, energy, delta, step:     -166.065872935331       -0.102930198863277        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5204632468E-01
 Plus  side of path:                      94 steps. Energy=    -167.1119254       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.073285673315       -0.110342936847672       -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -166.7242746       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1119254  1.1490         -165.9629427 0.76133         -166.7242746   2.096   1.342   3.240  11.729
        Known (#159)                                            Known (#55)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 90_U and 159_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.7482999999998583E-002
 Double-ended search iterations= 80 RMS= 0.3497 Dev= 7.10% S= 6.44 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.01039537369465     

 >>>>>  Path run for ts 114 ...
 path> golden section + pushoff, energy, delta, step:     -167.126650537490       -0.116255163795387        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8175748703E-01
 Plus  side of path:                     108 steps. Energy=    -168.0796080       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.109331616682       -0.989362429870937E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2807774867E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4209580243E-01
 Minus side of path:                     110 steps. Energy=    -169.8257833       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0796080  1.0692         -167.0103954  2.8154         -169.8257833   4.564   1.899   3.845   9.883
        *NEW* (Placed in 190)                                   *NEW* (Placed in 191)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 131_U and 161_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    5.6149999999998812E-002
 Double-ended search iterations= 120 RMS= 0.2164 Dev= 8.08% S= 9.14 time= 0.06
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          4
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5994323155E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -168.74121239358996     
  -167.76211331723385     

 >>>>>  Path run for ts 115 ...
 path> golden section + pushoff, energy, delta, step:     -168.797783133268       -0.565707396777668E-01    0.199689437999062    
 Plus  side of path:                      56 steps. Energy=    -169.0434676       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.816571450387       -0.753590567971685E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6479638738E-01
 Minus side of path:                      72 steps. Energy=    -170.1994896       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0434676 0.30226         -168.7412124  1.4583         -170.1994896   2.312   1.306   3.307  11.489
        *NEW* (Placed in 192)                                   *NEW* (Placed in 193)
 Connection established between members of the U set.

 >>>>>  Path run for ts 116 ...
 path> golden section + pushoff, energy, delta, step:     -167.768697657240       -0.658434000615671E-02    0.109519494256250    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5708977789E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8909490252E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4526369370E-01
 Plus  side of path:                     229 steps. Energy=    -170.9516140       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -167.822535753907       -0.604224366733774E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4336945983E-01
 Minus side of path:                     172 steps. Energy=    -169.8134946       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9516140  3.1895         -167.7621133  2.0514         -169.8134946  10.084   3.233   2.065  18.401
        *NEW* (Placed in 194)                                   *NEW* (Placed in 195)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 59_U and 161_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.8983000000000203E-002
 Double-ended search iterations= 100 RMS= 0.1406 Dev= 7.29% S= 5.15 time= 0.03
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -169.50812043980386     
  -166.92799090004132     

 >>>>>  Path run for ts 117 ...
 path> golden section + pushoff, energy, delta, step:     -169.508384280757       -0.263840953294903E-03    0.335101677316661E-01
 Plus  side of path:                      64 steps. Energy=    -169.5086861       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.554938193255       -0.468177534506538E-01   -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -169.8475836       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5086861 0.56566E-03     -169.5081204 0.33946         -169.8475836   0.778   0.597   5.297   7.173
        *NEW* (Placed in 196)                                   *NEW* (Placed in 197)
 Connection established between members of the U set.

 >>>>>  Path run for ts 118 ...
 path> golden section + pushoff, energy, delta, step:     -167.030398133200       -0.102407233158488        0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -167.6012019       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.013579337638       -0.855884375970106E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3034735827E-01
 Minus side of path:                      95 steps. Energy=    -169.9636945       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6012019 0.67321         -166.9279909  3.0357         -169.9636945   2.812   1.592  27.610   1.376
        Known (#161)                                            *NEW* (Placed in 198)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 96_U and 164_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    4.8069999999995616E-003
 Double-ended search iterations= 40 RMS= 0.1190 Dev= 6.60% S= 1.76 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.87259395338378     

 >>>>>  Path run for ts 119 ...
 path> golden section + pushoff, energy, delta, step:     -169.031077171405       -0.158483218021473        0.199689437999062    
 Plus  side of path:                      50 steps. Energy=    -170.0062197       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.955084899497       -0.824909461132393E-01   -0.199689437999062    
 Minus side of path:                      56 steps. Energy=    -169.1250516       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0062197  1.1336         -168.8725940 0.25246         -169.1250516   1.363   0.928  10.210   3.722
        *NEW* (Placed in 199)                                   *NEW* (Placed in 200)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 97_U and 167_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.5829999999999131E-002
 Double-ended search iterations= 80 RMS= 0.0745 Dev= 8.22% S= 3.24 time= 0.03
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -168.12223698541075     
  -166.79204715837921     

 >>>>>  Path run for ts 120 ...
 path> golden section + pushoff, energy, delta, step:     -168.248824568452       -0.126587583041726        0.199689437999062    
 Plus  side of path:                      53 steps. Energy=    -168.5602603       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.258129267180       -0.135892281769003       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4879342088E-01
 Minus side of path:                      58 steps. Energy=    -169.8983467       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5602603 0.43802         -168.1222370  1.7761         -169.8983467   1.403   1.049  30.451   1.248
        *NEW* (Placed in 201)                                   Known (#97)
 Connection established between members of the U set.

 >>>>>  Path run for ts 121 ...
 path> golden section + pushoff, energy, delta, step:     -166.901014668580       -0.108967510200330        0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -168.1663501       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.886815640550       -0.947684821711334E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3245031259E-01
 Minus side of path:                      70 steps. Energy=    -168.5602603       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1663501  1.3743         -166.7920472  1.7682         -168.5602603   3.214   1.591   2.819  13.482
        *NEW* (Placed in 202)                                   Known (#201)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 66_U and 167_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    5.7524999999998272E-002
 Double-ended search iterations= 120 RMS= 0.2766 Dev= 21.24% S= 8.98 time= 0.06
 Following    2 images are candidates for TS:    2    6  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4767107655E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5087013484E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1107419387E-02
 Converged to TS (number of iterations):         14
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8510001947E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6438730297E-02
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=      0.30
 Energies:
  -167.40342006301790     
  -168.10030894421291     

 >>>>>  Path run for ts 122 ...
 path> golden section + pushoff, energy, delta, step:     -167.483568564404       -0.801485013856222E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1107875356E-01
 Plus  side of path:                     136 steps. Energy=    -168.2555630       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.443333883673       -0.399138206551584E-01   -0.152091966766022    
 Minus side of path:                      64 steps. Energy=    -167.4583857       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2555630 0.85214         -167.4034201 0.54966E-01     -167.4583857   2.678   1.333   1.795  21.169
        *NEW* (Placed in 203)                                   *NEW* (Placed in 204)
 Connection established between members of the U set.

 >>>>>  Path run for ts 123 ...
 path> golden section + pushoff, energy, delta, step:     -168.126067353904       -0.257584096912638E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1126090805E-01
 Plus  side of path:                     144 steps. Energy=    -168.9944016       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.109223031785       -0.891408757198064E-02   -0.147834719517340    
 Minus side of path:                      71 steps. Energy=    -168.1722656       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9944016 0.89409         -168.1003089 0.71957E-01     -168.1722656   3.577   1.529   3.566  10.656
        *NEW* (Placed in 205)                                   *NEW* (Placed in 206)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 66_U and 106_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.9205000000001036E-002
 Double-ended search iterations= 100 RMS= 0.4111 Dev= 8.82% S= 7.58 time= 0.03
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -163.68577849691422     
  -167.76202963863020     

 >>>>>  Path run for ts 124 ...
 path> golden section + pushoff, energy, delta, step:     -163.762625237845       -0.768467409307618E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -164.0553790       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -163.686823599209       -0.104510229519406E-02   -0.489130329815219E-01
 Minus side of path:                      69 steps. Energy=    -163.6874134       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.0553790 0.36960         -163.6857785 0.16349E-02     -163.6874134   0.917   0.636   3.499  10.861
        *NEW* (Placed in 207)                                   *NEW* (Placed in 208)
 Connection established between members of the U set.

 >>>>>  Path run for ts 125 ...
 path> golden section + pushoff, energy, delta, step:     -167.825882938392       -0.638532997616892E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -168.0258790       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.839444047685       -0.774144090545406E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -168.0440083       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0258790 0.26385         -167.7620296 0.28198         -168.0440083   1.608   1.012   3.360  11.309
        *NEW* (Placed in 209)                                   *NEW* (Placed in 210)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 64_U and 105_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.1949999999969521E-003
 Double-ended search iterations= 40 RMS= 0.0574 Dev= 2.27% S= 0.91 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5706860936E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5526470727E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.67328615963655     

 >>>>>  Path run for ts 126 ...
 path> golden section + pushoff, energy, delta, step:     -168.722455852218       -0.491696925813869E-01    0.177014326265680    
 Plus  side of path:                      91 steps. Energy=    -168.8669655       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.691400385147       -0.181142255104021E-01   -0.110761742261045    
 Minus side of path:                      75 steps. Energy=    -168.7233682       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8669655 0.19368         -168.6732862 0.50082E-01     -168.7233682   1.219   0.754   2.980  12.751
        *NEW* (Placed in 211)                                   *NEW* (Placed in 212)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 31_U and 65_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.2940000000001959E-002
 Double-ended search iterations= 80 RMS= 0.2628 Dev= 16.36% S= 5.97 time= 0.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -166.65875849902397     
 isnewts> transition state is the same as number       61 energy=     -166.6587584990
 tryconnect> Will not repeat search for TS      1 same as TS     61

 tryconnect> 120-iteration DNEB run for minima 31_U and 110_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    7.7473999999998711E-002
 Double-ended search iterations= 120 RMS= 0.1042 Dev= 20.64% S= 6.85 time= 0.08
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8658459307E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -165.24934364158284     

 >>>>>  Path run for ts 127 ...
 path> golden section + pushoff, energy, delta, step:     -165.316088800286       -0.667451587033270E-01    0.199689437999062    
 Plus  side of path:                     103 steps. Energy=    -169.2499301       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.284024511680       -0.346808700970769E-01   -0.199689437999062    
 Minus side of path:                      74 steps. Energy=    -165.4155041       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2499301  4.0006         -165.2493436 0.16616         -165.4155041   4.277   2.097   2.030  18.723
        *NEW* (Placed in 213)                                   *NEW* (Placed in 214)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 41_U and 110_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.8080000000005896E-003
 Double-ended search iterations= 40 RMS= 0.0623 Dev= 2.90% S= 1.46 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.68756303392070     

 >>>>>  Path run for ts 128 ...
 path> golden section + pushoff, energy, delta, step:     -168.749702369885       -0.621393359640194E-01    0.199689437999062    
 Plus  side of path:                     111 steps. Energy=    -169.6968711       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.740309947903       -0.527469139825882E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -169.4268419       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6968711  1.0093         -168.6875630 0.73928         -169.4268419   4.004   1.950   2.204  17.242
        *NEW* (Placed in 215)                                   Known (#3)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 111_U and 175_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.2353000000002510E-002
 Double-ended search iterations= 80 RMS= 0.1047 Dev= 4.84% S= 5.35 time= 0.02
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3913569468E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5912678184E-02
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.14
 Energies:
  -169.40366500829515     

 >>>>>  Path run for ts 129 ...
 path> golden section + pushoff, energy, delta, step:     -169.410737334499       -0.707232620413834E-02    0.129563482503531    
 Plus  side of path:                      95 steps. Energy=    -169.9885094       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.416304592512       -0.126395842165152E-01   -0.171130955262816    
 Minus side of path:                      82 steps. Energy=    -169.4850020       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9885094 0.58484         -169.4036650 0.81337E-01     -169.4850020   2.837   1.521   1.713  22.182
        *NEW* (Placed in 216)                                   *NEW* (Placed in 217)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 148_S and 175_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    5.0330000000009534E-003
 Double-ended search iterations= 40 RMS= 0.1862 Dev= 13.07% S= 2.20 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -169.67812216023498     

 >>>>>  Path run for ts 130 ...
 path> golden section + pushoff, energy, delta, step:     -169.747471231357       -0.693490711219624E-01    0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -171.0186784       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.829371034483       -0.151248874247557       -0.199689437999062    
 Minus side of path:                      61 steps. Energy=    -170.8269505       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.0186784  1.3406         -169.6781222  1.1488         -170.8269505   3.314   1.444   5.553   6.843
        *NEW* (Placed in 218)                                   Known (#148)
 Unconnected minimum 218 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 218 minima and 130 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     60 steps with     20 missing connections, weight=     201.63    
 decide> The unconnected minima in the chain and their distances are:
   177        0.77    44    10        2.65   181   180        0.33   117   116        0.63   183   183        2.20   119   118        3.08   121   121        2.37     8   158        2.49   129   128        0.66    90   131        1.48   193   193        3.33   161   198        2.13    59    96        0.83   200   199        0.93   164   202        3.15    66    66        1.80   208   207        3.32   214   213        1.39   146   147        1.79    41   111        2.63   218 
 

 tryconnect> 40-iteration DNEB run for minima 44_U and 177_F using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5150000000013790E-003
 Double-ended search iterations= 40 RMS= 0.0061 Dev= 0.33% S= 0.78 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -172.22805472611040     

 >>>>>  Path run for ts 131 ...
 path> golden section + pushoff, energy, delta, step:     -172.314072793843       -0.860180677329083E-01    0.199689437999062    
 Plus  side of path:                      47 steps. Energy=    -173.1343170       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -172.232780060890       -0.472533477966408E-02   -0.866071342409497E-01
 Minus side of path:                      50 steps. Energy=    -172.2349265       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.1343170 0.90626         -172.2280547 0.68718E-02     -172.2349265   1.068   0.767   3.312  11.475
        Known (#177)                                            Known (#44)
 Unconnected minimum 44 found its way to F set.

 tryconnect> 100-iteration DNEB run for minima 10_F and 181_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    4.6697999999999240E-002
 Double-ended search iterations= 100 RMS= 0.1357 Dev= 13.45% S= 5.05 time= 0.05
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2398672341E-01
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.18
 Energies:
  -167.79523047424377     
  -168.03239005262350     

 >>>>>  Path run for ts 132 ...
 path> golden section + pushoff, energy, delta, step:     -167.839828833395       -0.445983591509673E-01    0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -168.0554291       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.799831963005       -0.460148876075550E-02   -0.943538772491455E-01
 Minus side of path:                     118 steps. Energy=    -168.2477278       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0554291 0.26020         -167.7952305 0.45250         -168.2477278   2.503   1.099   2.928  12.977
        *NEW* (Placed in 219)                                   *NEW* (Placed in 220)
 Connection established between members of the U set.

 >>>>>  Path run for ts 133 ...
 path> golden section + pushoff, energy, delta, step:     -168.154744807009       -0.122354754385327        0.199689437999062    
 Plus  side of path:                     109 steps. Energy=    -169.8160248       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.146800908694       -0.114410856070378       -0.199689437999062    
 Minus side of path:                      89 steps. Energy=    -168.9653695       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8160248  1.7836         -168.0323901 0.93298         -168.9653695   4.107   1.425   7.499   5.067
        *NEW* (Placed in 221)                                   *NEW* (Placed in 222)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 117_U and 180_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8130915113    
 Time to go through NEB:    3.9690000000014436E-003
 Double-ended search iterations= 35 RMS= 0.0009 Dev= 0.19% S= 0.33 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.59458191269741     

 >>>>>  Path run for ts 134 ...
 path> golden section + pushoff, energy, delta, step:     -168.600205436248       -0.562352355086659E-02    0.146592471507916    
 Plus  side of path:                      65 steps. Energy=    -168.6095607       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.595583224085       -0.100131138739812E-02   -0.714415172482122E-01
 Minus side of path:                      60 steps. Energy=    -168.5959139       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6095607 0.14979E-01     -168.5945819 0.13320E-02     -168.5959139   0.371   0.330   3.799  10.002
        Known (#180)                                            Known (#117)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 116_U and 183_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5980000000014343E-003
 Double-ended search iterations= 40 RMS= 0.0116 Dev= 0.47% S= 0.67 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.28959444690591     

 >>>>>  Path run for ts 135 ...
 path> golden section + pushoff, energy, delta, step:     -166.294744791645       -0.515034473900755E-02    0.904805057437498E-01
 Plus  side of path:                      81 steps. Energy=    -166.3731496       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.306198708704       -0.166042617975961E-01   -0.136067977503989    
 Minus side of path:                      67 steps. Energy=    -166.3227673       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.3731496 0.83555E-01     -166.2895944 0.33173E-01     -166.3227673   0.889   0.626   8.042   4.725
        Known (#183)                                            Known (#116)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 119_U and 183_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.0039000000000584E-002
 Double-ended search iterations= 80 RMS= 0.1676 Dev= 17.27% S= 4.83 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.50583991733421     
 isnewts> transition state is the same as number      110 energy=     -166.5058399173
 tryconnect> Will not repeat search for TS      1 same as TS    110

 tryconnect> 120-iteration DNEB run for minima 118_U and 121_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    5.8842000000002059E-002
 Double-ended search iterations= 120 RMS= 0.3149 Dev= 12.42% S= 10.50 time= 0.06
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6343448910E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2292941471E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5261713169E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6879423604E-04
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4238044682E-02
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=      0.25
 Energies:
  -164.75539957228028     
  -169.70871778122182     

 >>>>>  Path run for ts 136 ...
 path> golden section + pushoff, energy, delta, step:     -164.912707951397       -0.157308379116927        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1986595716E-01
 Plus  side of path:                     124 steps. Energy=    -167.9517315       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -164.913954965723       -0.158555393442811       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2498765318E-01
 Minus side of path:                      93 steps. Energy=    -168.0510979       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9517315  3.1963         -164.7553996  3.2957         -168.0510979   6.299   2.502   1.940  19.590
        *NEW* (Placed in 223)                                   *NEW* (Placed in 224)
 Connection established between members of the U set.

 >>>>>  Path run for ts 137 ...
 path> golden section + pushoff, energy, delta, step:     -169.770276190416       -0.615584091939070E-01    0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -170.4747192       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.756243874149       -0.475260929268870E-01   -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -169.8929204       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4747192 0.76600         -169.7087178 0.18420         -169.8929204   2.221   1.254   2.050  18.537
        *NEW* (Placed in 225)                                   *NEW* (Placed in 226)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 8_U and 121_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.7860999999996352E-002
 Double-ended search iterations= 80 RMS= 0.0843 Dev= 5.51% S= 4.75 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5226663399E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3727355452E-01
 Converged to TS (number of iterations):         14
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.17
 Energies:
  -164.85629268470166     
  -166.35493372319834     
 isnewts> transition state is the same as number       50 energy=     -164.8562926847
 tryconnect> Will not repeat search for TS      1 same as TS     50

 >>>>>  Path run for ts 138 ...
 path> golden section + pushoff, energy, delta, step:     -166.366404503797       -0.114707805982732E-01    0.999999999893524E-01
 Plus  side of path:                      54 steps. Energy=    -166.3923268       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.391786417723       -0.368526945245549E-01   -0.158743089255724    
 Minus side of path:                      62 steps. Energy=    -169.4902726       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.3923268 0.37393E-01     -166.3549337  3.1353         -169.4902726   1.854   1.060  31.687   1.199
        *NEW* (Placed in 227)                                   *NEW* (Placed in 228)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 129_U and 158_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.1784000000000248E-002
 Double-ended search iterations= 80 RMS= 0.2378 Dev= 14.09% S= 5.57 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7618901903E-01
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.16
 Energies:
  -167.57307865774752     
  -167.40380393879434     

 >>>>>  Path run for ts 139 ...
 path> golden section + pushoff, energy, delta, step:     -167.641048116510       -0.679694587627466E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8461840939E-01
 Plus  side of path:                     117 steps. Energy=    -168.9924810       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.639034342888       -0.659556851409207E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -167.7680223       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9924810  1.4194         -167.5730787 0.19494         -167.7680223   3.685   1.570   3.905   9.732
        *NEW* (Placed in 229)                                   *NEW* (Placed in 230)
 Connection established between members of the U set.

 >>>>>  Path run for ts 140 ...
 path> golden section + pushoff, energy, delta, step:     -167.485991050786       -0.821871119919706E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2005178842E-03
 Plus  side of path:                     110 steps. Energy=    -169.5262700       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.486970144997       -0.831662062031171E-01   -0.199689437999062    
 Minus side of path:                      89 steps. Energy=    -168.8622760       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5262700  2.1225         -167.4038039  1.4585         -168.8622760   3.110   1.519  21.139   1.798
        *NEW* (Placed in 231)                                   *NEW* (Placed in 232)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 90_U and 128_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.7209999999999752E-003
 Double-ended search iterations= 40 RMS= 0.0132 Dev= 1.72% S= 0.73 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.51925614837953     

 >>>>>  Path run for ts 141 ...
 path> golden section + pushoff, energy, delta, step:     -168.566529361797       -0.472732134174692E-01    0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -168.6296295       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.590296243800       -0.710400954205852E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -168.7433068       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6296295 0.11037         -168.5192561 0.22405         -168.7433068   1.089   0.818   3.206  11.851
        Known (#90)                                             *NEW* (Placed in 233)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 131_U and 193_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.5119999999995173E-003
 Double-ended search iterations= 40 RMS= 0.0800 Dev= 2.94% S= 1.68 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.83005898799172     

 >>>>>  Path run for ts 142 ...
 path> golden section + pushoff, energy, delta, step:     -167.977401952104       -0.147342964112369        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3721027494E-02
 Plus  side of path:                      63 steps. Energy=    -170.1994896       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.030526575505       -0.200467587513543       -0.199689437999062    
 Minus side of path:                      49 steps. Energy=    -168.9568585       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1994896  2.3694         -167.8300590  1.1268         -168.9568585   2.414   1.480  15.781   2.408
        Known (#193)                                            Known (#131)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 161_U and 193_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    4.8235999999999279E-002
 Double-ended search iterations= 120 RMS= 0.3850 Dev= 5.50% S= 8.80 time= 0.05
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.16
 Energies:
  -168.48713668839554     
  -169.64407874530184     

 >>>>>  Path run for ts 143 ...
 path> golden section + pushoff, energy, delta, step:     -168.526550209707       -0.394135213109905E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -169.5960505       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.515002397757       -0.278657093619188E-01   -0.199689437999062    
 Minus side of path:                     101 steps. Energy=    -171.3573395       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5960505  1.1089         -168.4871367  2.8702         -171.3573395   5.600   2.412   2.531  15.016
        *NEW* (Placed in 234)                                   *NEW* (Placed in 235)
 Connection established between members of the U set.

 >>>>>  Path run for ts 144 ...
 path> golden section + pushoff, energy, delta, step:     -169.753532056131       -0.109453310829508        0.199689437999062    
 Plus  side of path:                      56 steps. Energy=    -170.8732617       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.762267305854       -0.118188560552397       -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -171.3573395       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.8732617  1.2292         -169.6440787  1.7133         -171.3573395   3.086   1.767   2.216  17.151
        *NEW* (Placed in 236)                                   *NEW* (Placed in 237)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 59_U and 198_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.9050000000000011E-002
 Double-ended search iterations= 80 RMS= 0.2078 Dev= 6.51% S= 4.23 time= 0.02
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8028119753E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -169.34113377331738     

 >>>>>  Path run for ts 145 ...
 path> golden section + pushoff, energy, delta, step:     -169.368446519732       -0.273127464142817E-01    0.167878707763016    
 Plus  side of path:                      98 steps. Energy=    -169.7955179       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.390748815856       -0.496150425387896E-01   -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -169.5140958       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7955179 0.45438         -169.3411338 0.17296         -169.5140958   2.108   1.178   3.893   9.761
        *NEW* (Placed in 238)                                   Known (#133)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 96_U and 200_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5789999999996667E-003
 Double-ended search iterations= 40 RMS= 0.0136 Dev= 1.54% S= 0.92 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.48773563701761     

 >>>>>  Path run for ts 146 ...
 path> golden section + pushoff, energy, delta, step:     -168.554719124659       -0.669834876418918E-01    0.199689437999062    
 Plus  side of path:                      65 steps. Energy=    -169.1250516       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.509878545082       -0.221429080640974E-01   -0.149460843267454    
 Minus side of path:                      65 steps. Energy=    -168.5469514       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1250516 0.63732         -168.4877356 0.59216E-01     -168.5469514   1.447   0.827   2.712  14.013
        Known (#200)                                            Known (#96)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 164_U and 199_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.7010000000007324E-003
 Double-ended search iterations= 40 RMS= 0.0094 Dev= 0.98% S= 0.99 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -169.59449307776572     

 >>>>>  Path run for ts 147 ...
 path> golden section + pushoff, energy, delta, step:     -169.615029946322       -0.205368685559790E-01    0.110140618258474    
 Plus  side of path:                      49 steps. Energy=    -169.6339924       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.722248388014       -0.127755310248119       -0.199689437999062    
 Minus side of path:                      46 steps. Energy=    -169.9974466       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6339924 0.39499E-01     -169.5944931 0.40295         -169.9974466   0.675   0.529  31.465   1.208
        *NEW* (Placed in 239)                                   Known (#164)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 66_U and 202_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    5.0594000000000250E-002
 Double-ended search iterations= 120 RMS= 0.3189 Dev= 8.94% S= 8.38 time= 0.05
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2626643429E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5932649995E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -165.16382842966246     

 >>>>>  Path run for ts 148 ...
 path> golden section + pushoff, energy, delta, step:     -165.168176638778       -0.434820911578981E-02    0.188543820006635    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7949162951E-01
 Plus  side of path:                      88 steps. Energy=    -165.4706641       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.165348024658       -0.151959499530108E-02   -0.127553483004459    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8775274562E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5624031863E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8591149312E-01
 Minus side of path:                     236 steps. Energy=    -169.5410549       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.4706641 0.30684         -165.1638284  4.3772         -169.5410549   8.391   2.694   3.194  11.898
        *NEW* (Placed in 240)                                   *NEW* (Placed in 241)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 66_U and 208_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0338000000000847E-002
 Double-ended search iterations= 60 RMS= 0.0905 Dev= 9.70% S= 2.42 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -163.84365423969214     

 >>>>>  Path run for ts 149 ...
 path> golden section + pushoff, energy, delta, step:     -163.901566511025       -0.579122713326683E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -164.0553790       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -163.880552232888       -0.368979931956517E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5984470908E-03
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8197832802E-01
 Minus side of path:                     117 steps. Energy=    -165.3892094       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.0553790 0.21172         -163.8436542  1.5456         -165.3892094   3.623   1.616   2.496  15.227
        Known (#207)                                            *NEW* (Placed in 242)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 207_U and 214_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    3.9464999999999861E-002
 Double-ended search iterations= 120 RMS= 0.5411 Dev= 11.91% S= 9.14 time= 0.04
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.80840604099694     

 >>>>>  Path run for ts 150 ...
 path> golden section + pushoff, energy, delta, step:     -166.856289535294       -0.478834942967978E-01    0.180650449511362    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5849392606E-01
 Plus  side of path:                     114 steps. Energy=    -168.3021093       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.902256139280       -0.938500982832693E-01   -0.199689437999062    
 Minus side of path:                     117 steps. Energy=    -169.2924542       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3021093  1.4937         -166.8084060  2.4840         -169.2924542   6.565   1.933   3.100  12.257
        *NEW* (Placed in 243)                                   *NEW* (Placed in 244)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 146_U and 213_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6160000000021739E-003
 Double-ended search iterations= 40 RMS= 0.0283 Dev= 3.53% S= 1.60 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.36963070733489     

 >>>>>  Path run for ts 151 ...
 path> golden section + pushoff, energy, delta, step:     -168.510851834796       -0.141221127461080        0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -169.2499301       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.488530237655       -0.118899530319766       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6490098982E-01
 Minus side of path:                      82 steps. Energy=    -169.7955179       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2499301 0.88030         -168.3696307  1.4259         -169.7955179   2.411   1.392   4.756   7.989
        Known (#213)                                            Known (#146)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 41_U and 147_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0101999999999833E-002
 Double-ended search iterations= 60 RMS= 0.0992 Dev= 6.90% S= 2.67 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8244285709E-01
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.54681736007174     

 >>>>>  Path run for ts 152 ...
 path> golden section + pushoff, energy, delta, step:     -168.562070074975       -0.152527149030277E-01    0.136689101507337    
 Plus  side of path:                      79 steps. Energy=    -168.6985434       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.588484374623       -0.416670145515354E-01   -0.178019326013009    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8156145077E-01
 Minus side of path:                     100 steps. Energy=    -168.9143805       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6985434 0.15173         -168.5468174 0.36756         -168.9143805   2.195   1.057   2.494  15.238
        Known (#173)                                            Known (#174)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 111_U and 218_S using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.1576999999998634E-002
 Double-ended search iterations= 100 RMS= 0.1238 Dev= 13.90% S= 5.21 time= 0.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -167.99558120530881     

 >>>>>  Path run for ts 153 ...
 path> golden section + pushoff, energy, delta, step:     -168.046609040430       -0.510278351209479E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5931308575E-01
 Plus  side of path:                      79 steps. Energy=    -168.7662436       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.029445136628       -0.338639313191038E-01   -0.199689437999062    
 Minus side of path:                      89 steps. Energy=    -168.3274684       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7662436 0.77066         -167.9955812 0.33189         -168.3274684   2.444   1.393   2.994  12.694
        *NEW* (Placed in 245)                                   *NEW* (Placed in 246)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 246 minima and 153 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     70 steps with     17 missing connections, weight=     194.38    
 decide> The unconnected minima in the chain and their distances are:
    10        2.50   221   221        1.30   181   182        2.43   119   118        0.75    83    83        3.08   227   228        1.87     8   158        2.24   230   230        1.66    90   192        3.42   161   198        2.14   133   133        1.04    59   199        0.52   239   202        3.40   208   242        3.33   214   147        1.93     3   111        2.38   176   175        1.15   218 
 

 tryconnect> 80-iteration DNEB run for minima 10_F and 221_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.4551999999999907E-002
 Double-ended search iterations= 80 RMS= 0.2463 Dev= 22.19% S= 5.06 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          8
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6684414470E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5083614912E-01
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=      0.22
 Energies:
  -168.20132658316660     
  -169.15294095255135     

 >>>>>  Path run for ts 154 ...
 path> golden section + pushoff, energy, delta, step:     -168.264306736858       -0.629801536916830E-01    0.199689437999062    
 Plus  side of path:                     118 steps. Energy=    -168.5818320       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.215626109590       -0.142995264237982E-01   -0.139704100761790    
 Minus side of path:                      86 steps. Energy=    -168.5010679       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5818320 0.38051         -168.2013266 0.29974         -168.5010679   3.237   1.676   2.240  16.963
        *NEW* (Placed in 247)                                   *NEW* (Placed in 248)
 Connection established between members of the U set.

 >>>>>  Path run for ts 155 ...
 path> golden section + pushoff, energy, delta, step:     -169.198551043865       -0.456100913137050E-01    0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -169.5211683       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.165485952217       -0.125449996657210E-01   -0.113776741503594    
 Minus side of path:                      61 steps. Energy=    -169.1685184       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5211683 0.36823         -169.1529410 0.15577E-01     -169.1685184   1.553   1.075   4.009   9.480
        *NEW* (Placed in 249)                                   *NEW* (Placed in 250)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 181_U and 221_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    4.6309999999998297E-003
 Double-ended search iterations= 40 RMS= 0.0878 Dev= 4.61% S= 1.51 time= 0.00
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3115353567E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -169.70846927806005     

 >>>>>  Path run for ts 156 ...
 path> golden section + pushoff, energy, delta, step:     -169.781227930161       -0.727586521009300E-01    0.199689437999062    
 Plus  side of path:                      64 steps. Energy=    -169.8160248       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.725354324250       -0.168850461901968E-01   -0.146829719765596    
 Minus side of path:                      81 steps. Energy=    -169.8468309       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8160248 0.10756         -169.7084693 0.13836         -169.8468309   1.112   0.776   6.507   5.840
        Known (#221)                                            *NEW* (Placed in 251)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 119_U and 182_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.9237000000000393E-002
 Double-ended search iterations= 80 RMS= 0.1176 Dev= 19.04% S= 4.10 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -165.34505533574099     

 >>>>>  Path run for ts 157 ...
 path> golden section + pushoff, energy, delta, step:     -165.409912751805       -0.648574160644557E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7349131805E-01
 Plus  side of path:                     134 steps. Energy=    -168.8768834       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.498244118960       -0.153188783218809       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5426917969E-01
 Minus side of path:                      90 steps. Energy=    -167.8924014       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8768834  3.5318         -165.3450553  2.5473         -167.8924014   5.509   2.142   5.172   7.347
        Known (#182)                                            *NEW* (Placed in 252)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 83_U and 118_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.1239999999985741E-003
 Double-ended search iterations= 40 RMS= 0.0608 Dev= 4.38% S= 0.91 time= 0.01
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8330203502E-01
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.16093723073516     

 >>>>>  Path run for ts 158 ...
 path> golden section + pushoff, energy, delta, step:     -166.181967915469       -0.210306847341997E-01    0.103014999235968    
 Plus  side of path:                      62 steps. Energy=    -166.1848610       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.321148529364       -0.160211298628411       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3885249351E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3506236057E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8893648443E-01
 Minus side of path:                     162 steps. Energy=    -168.9231040       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.1848610 0.23924E-01     -166.1609372  2.7622         -168.9231040   4.244   1.661   2.499  15.204
        Known (#118)                                            Known (#84)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 83_U and 227_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    5.5724999999998914E-002
 Double-ended search iterations= 120 RMS= 0.4526 Dev= 18.54% S= 10.66 time= 0.06
 Following    2 images are candidates for TS:    2    6  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5027112927E-03
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2032651540E-01
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.16
 Energies:
  -168.09095182460692     
  -165.36331389029272     

 >>>>>  Path run for ts 159 ...
 path> golden section + pushoff, energy, delta, step:     -168.094800717758       -0.384889315148484E-02    0.924905052410032E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1774763221E-01
 Plus  side of path:                     116 steps. Energy=    -168.8602461       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.127946640150       -0.369948155428403E-01   -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -168.4218406       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8602461 0.76929         -168.0909518 0.33089         -168.4218406   2.615   1.268   2.644  14.371
        *NEW* (Placed in 253)                                   *NEW* (Placed in 254)
 Connection established between members of the U set.

 >>>>>  Path run for ts 160 ...
 path> golden section + pushoff, energy, delta, step:     -165.518080431903       -0.154766541610599        0.199689437999062    
 Plus  side of path:                      59 steps. Energy=    -165.8078653       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.574100469970       -0.210786579677148       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7864772170E-01
 Minus side of path:                     177 steps. Energy=    -169.8812111       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8078653 0.44455         -165.3633139  4.5179         -169.8812111   5.918   2.008   4.217   9.010
        *NEW* (Placed in 255)                                   *NEW* (Placed in 256)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 8_U and 228_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.5291000000001276E-002
 Double-ended search iterations= 60 RMS= 0.0392 Dev= 5.86% S= 2.60 time= 0.02
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6568435048E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.12
 Energies:
  -164.85629268470151     
 isnewts> transition state is the same as number       50 energy=     -164.8562926847
 tryconnect> Will not repeat search for TS      1 same as TS     50

 tryconnect> 80-iteration DNEB run for minima 158_U and 230_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.0006999999999664E-002
 Double-ended search iterations= 80 RMS= 0.3495 Dev= 10.79% S= 5.36 time= 0.02
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8493023996E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -167.40380393879622     
 isnewts> transition state is the same as number      140 energy=     -167.4038039388
 tryconnect> Will not repeat search for TS      1 same as TS    140

 tryconnect> 60-iteration DNEB run for minima 90_U and 230_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.4351000000001335E-002
 Double-ended search iterations= 60 RMS= 0.0625 Dev= 5.25% S= 2.31 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.61665741595661     

 >>>>>  Path run for ts 161 ...
 path> golden section + pushoff, energy, delta, step:     -167.676833985742       -0.601765697855399E-01    0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -167.7680223       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.719386397192       -0.102728981234918       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5585704305E-01
 Minus side of path:                      78 steps. Energy=    -168.3656014       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7680223 0.15136         -167.6166574 0.74894         -168.3656014   1.475   1.052   4.469   8.503
        Known (#230)                                            Known (#129)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 161_U and 192_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    4.8723000000002514E-002
 Double-ended search iterations= 120 RMS= 0.4284 Dev= 3.88% S= 9.08 time= 0.05
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.10
 Energies:
  -167.68356370353058     
  -167.62823238061944     

 >>>>>  Path run for ts 162 ...
 path> golden section + pushoff, energy, delta, step:     -167.693398639585       -0.983493605477292E-02    0.174145954506142    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3096918923E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7037043141E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7063576079E-02
 Plus  side of path:                     194 steps. Energy=    -169.8134946       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -167.706540502422       -0.229767988912783E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1696223713E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3977058899E-01
 Minus side of path:                     208 steps. Energy=    -169.4272444       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8134946  2.1299         -167.6835637  1.7437         -169.4272444   8.870   2.845   2.051  18.527
        Known (#195)                                            *NEW* (Placed in 257)
 Connection established between members of the U set.

 >>>>>  Path run for ts 163 ...
 path> golden section + pushoff, energy, delta, step:     -167.628835903322       -0.603522702476766E-03    0.455141579942152E-01
 Plus  side of path:                      63 steps. Energy=    -167.6291113       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.664866764695       -0.366343840751711E-01   -0.199689437999062    
 Minus side of path:                     109 steps. Energy=    -169.6287808       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6291113 0.87895E-03     -167.6282324  2.0005         -169.6287808   3.459   1.787   2.653  14.323
        *NEW* (Placed in 258)                                   *NEW* (Placed in 259)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 133_U and 198_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.8079999999997654E-002
 Double-ended search iterations= 80 RMS= 0.1870 Dev= 5.55% S= 3.80 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -169.50858004656055     

 >>>>>  Path run for ts 164 ...
 path> golden section + pushoff, energy, delta, step:     -169.517675046962       -0.909500040162925E-02    0.187154944513853    
 Plus  side of path:                      83 steps. Energy=    -169.6815926       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.508652195506       -0.721489454065249E-04   -0.311162924898695E-01
 Minus side of path:                      68 steps. Energy=    -169.5086861       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6815926 0.17301         -169.5085800 0.10606E-03     -169.5086861   1.124   0.657   1.880  20.215
        *NEW* (Placed in 260)                                   Known (#196)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 59_U and 133_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.8540000000016903E-003
 Double-ended search iterations= 40 RMS= 0.0457 Dev= 4.28% S= 1.25 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.57212159874001     

 >>>>>  Path run for ts 165 ...
 path> golden section + pushoff, energy, delta, step:     -168.735901732961       -0.163780134220502        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4266399475E-01
 Plus  side of path:                     123 steps. Energy=    -169.5140958       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.634426410774       -0.623048120343697E-01   -0.194427191005646    
 Minus side of path:                      68 steps. Energy=    -168.7260484       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5140958 0.94197         -168.5721216 0.15393         -168.7260484   2.121   1.038   4.013   9.470
        Known (#133)                                            Known (#59)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 199_U and 239_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6579999999991628E-003
 Double-ended search iterations= 40 RMS= 0.0056 Dev= 1.22% S= 0.55 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -169.59928248154637     

 >>>>>  Path run for ts 166 ...
 path> golden section + pushoff, energy, delta, step:     -169.617902013835       -0.186195322890512E-01    0.107272246501316    
 Plus  side of path:                      47 steps. Energy=    -169.6339924       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.725933240440       -0.126650758893760       -0.199689437999062    
 Minus side of path:                      45 steps. Energy=    -170.0062197       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6339924 0.34710E-01     -169.5992825 0.40694         -170.0062197   0.676   0.524  31.581   1.203
        Known (#239)                                            Known (#199)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 202_U and 208_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    5.0608999999997906E-002
 Double-ended search iterations= 120 RMS= 0.3737 Dev= 11.28% S= 9.52 time= 0.05
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -165.11776984089525     

 >>>>>  Path run for ts 167 ...
 path> golden section + pushoff, energy, delta, step:     -165.137968404095       -0.201985631998980E-01    0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -166.5820622       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.124356537418       -0.658669652307253E-02   -0.144582472013043    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5165100734E-01
 Minus side of path:                     159 steps. Energy=    -167.7180649       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.5820622  1.4643         -165.1177698  2.6003         -167.7180649   5.758   2.010   1.938  19.604
        *NEW* (Placed in 261)                                   *NEW* (Placed in 262)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 214_U and 242_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    4.0050999999998282E-002
 Double-ended search iterations= 120 RMS= 0.3840 Dev= 18.06% S= 9.94 time= 0.04
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):          5
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8481823814E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -166.71317426058675     
  -163.84365423968899     
 isnewts> transition state is the same as number      149 energy=     -163.8436542397
 tryconnect> Will not repeat search for TS      2 same as TS    149

 >>>>>  Path run for ts 168 ...
 path> golden section + pushoff, energy, delta, step:     -166.763490509232       -0.503162486456290E-01    0.199689437999062    
 Plus  side of path:                      66 steps. Energy=    -166.9162217       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.727972020102       -0.147977595151190E-01   -0.170125955515702    
 Minus side of path:                      81 steps. Energy=    -166.7829930       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9162217 0.20305         -166.7131743 0.69819E-01     -166.7829930   1.332   0.787   5.400   7.037
        *NEW* (Placed in 263)                                   *NEW* (Placed in 264)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 3_U and 147_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.0897999999997410E-002
 Double-ended search iterations= 60 RMS= 0.0866 Dev= 5.88% S= 2.80 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.54681736006918     
 isnewts> transition state is the same as number      152 energy=     -168.5468173601
 tryconnect> Will not repeat search for TS      1 same as TS    152

 tryconnect> 80-iteration DNEB run for minima 111_U and 176_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.8588000000001159E-002
 Double-ended search iterations= 80 RMS= 0.1430 Dev= 3.67% S= 5.46 time= 0.02
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8727503173E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -169.23094926833812     

 >>>>>  Path run for ts 169 ...
 path> golden section + pushoff, energy, delta, step:     -169.262044729611       -0.310954612724856E-01    0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -169.4729142       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.275817292719       -0.448680243813726E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -169.5915621       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4729142 0.24196         -169.2309493 0.36061         -169.5915621   2.383   1.202   3.864   9.835
        *NEW* (Placed in 265)                                   Known (#176)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 175_U and 218_S using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.7550000000029513E-003
 Double-ended search iterations= 40 RMS= 0.0660 Dev= 0.80% S= 1.33 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -169.91998386636311     

 >>>>>  Path run for ts 170 ...
 path> golden section + pushoff, energy, delta, step:     -169.979169893299       -0.591860269360893E-01    0.199689437999062    
 Plus  side of path:                      66 steps. Energy=    -171.0186784       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.932801083392       -0.128172170286689E-01   -0.131426854511326    
 Minus side of path:                      54 steps. Energy=    -169.9411189       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.0186784  1.0987         -169.9199839 0.21135E-01     -169.9411189   1.865   1.147   2.597  14.632
        Known (#218)                                            Known (#175)
 Unconnected minimum 175 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 265 minima and 170 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     80 steps with     18 missing connections, weight=     170.82    
 decide> The unconnected minima in the chain and their distances are:
    10        1.45   248   247        0.87   153    48        1.77   181   252        1.09   119    83        2.94   255   255        1.15   227   227        2.13     8   158        2.37   229   129        1.05    90   192        1.24   258   258        3.19   161   198        2.26   238   202        3.02   261   262        2.54    64    65        2.96   214   147        1.94    40   111        2.18   245   245        1.74   175 
 

 tryconnect> 40-iteration DNEB run for minima 10_F and 248_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5579999999993959E-003
 Double-ended search iterations= 40 RMS= 0.0667 Dev= 2.89% S= 1.80 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.77311375355626     
 isnewts> transition state is the same as number       66 energy=     -167.7731137536
 tryconnect> Will not repeat search for TS      1 same as TS     66

 tryconnect> 40-iteration DNEB run for minima 153_U and 247_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.4419999999973925E-003
 Double-ended search iterations= 40 RMS= 0.0555 Dev= 1.28% S= 0.95 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.50435822431382     

 >>>>>  Path run for ts 171 ...
 path> golden section + pushoff, energy, delta, step:     -168.520885650967       -0.165274266535675E-01    0.147597471259659    
 Plus  side of path:                      91 steps. Energy=    -168.5818320       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.551797006603       -0.474387822896460E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4544341894E-01
 Minus side of path:                     119 steps. Energy=    -169.8475007       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5818320 0.77474E-01     -168.5043582  1.3431         -169.8475007   3.343   1.584   3.615  10.513
        Known (#247)                                            *NEW* (Placed in 266)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 48_U and 181_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    9.8960000000012371E-003
 Double-ended search iterations= 60 RMS= 0.1550 Dev= 2.66% S= 3.02 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -166.51923957561314     

 >>>>>  Path run for ts 172 ...
 path> golden section + pushoff, energy, delta, step:     -166.542272914886       -0.230333392732121E-01    0.188159944261744    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4637484834E-01
 Plus  side of path:                     118 steps. Energy=    -170.0394918       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.560274970850       -0.410353952364915E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8935083869E-01
 Minus side of path:                      94 steps. Energy=    -168.5803260       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0394918  3.5203         -166.5192396  2.0611         -168.5803260   6.258   1.769  16.958   2.241
        Known (#181)                                            Known (#48)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 119_U and 252_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5139999999967984E-003
 Double-ended search iterations= 40 RMS= 0.0266 Dev= 2.46% S= 1.28 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.50245471586987     

 >>>>>  Path run for ts 173 ...
 path> golden section + pushoff, energy, delta, step:     -167.518993734027       -0.165390181574026E-01    0.156349214015961    
 Plus  side of path:                      98 steps. Energy=    -167.8924014       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.565973081021       -0.635183651508271E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -167.7767406       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8924014 0.38995         -167.5024547 0.27429         -167.7767406   2.173   1.088   2.956  12.857
        Known (#252)                                            Known (#119)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 83_U and 255_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    3.2788000000000039E-002
 Double-ended search iterations= 100 RMS= 0.3974 Dev= 3.97% S= 7.41 time= 0.03
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7358309132E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3705801751E-01
 Converged to TS (number of iterations):         16
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5835935260E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3043809106E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8528686373E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3422821296E-06
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2356168268E-01
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=      0.33
 Energies:
  -166.49727018324330     
  -167.08656987686172     

 >>>>>  Path run for ts 174 ...
 path> golden section + pushoff, energy, delta, step:     -166.578824061319       -0.815538780755105E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -166.9896521       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.517560629399       -0.202904461561104E-01   -0.134057978009894    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7797249231E-01
 Minus side of path:                     144 steps. Energy=    -168.3473915       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9896521 0.49238         -166.4972702  1.8501         -168.3473915   4.859   1.678   5.175   7.344
        *NEW* (Placed in 267)                                   *NEW* (Placed in 268)
 Connection established between members of the U set.

 >>>>>  Path run for ts 175 ...
 path> golden section + pushoff, energy, delta, step:     -167.146731161768       -0.601612849067124E-01    0.199689437999062    
 Plus  side of path:                     107 steps. Energy=    -169.1675876       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.145364440545       -0.587945636830796E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -167.2251548       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1675876  2.0810         -167.0865699 0.13858         -167.2251548   4.187   2.102   2.664  14.263
        *NEW* (Placed in 269)                                   *NEW* (Placed in 270)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 227_U and 255_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    5.1120000000004495E-003
 Double-ended search iterations= 40 RMS= 0.0353 Dev= 2.17% S= 1.53 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -165.66348721128253     

 >>>>>  Path run for ts 176 ...
 path> golden section + pushoff, energy, delta, step:     -165.784236223527       -0.120749012244147        0.173140954759160    
 Plus  side of path:                      47 steps. Energy=    -165.8078653       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.905486749263       -0.241999537980917       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8361499226E-01
 Minus side of path:                      57 steps. Energy=    -167.0646198       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8078653 0.14438         -165.6634872  1.4011         -167.0646198   1.019   0.755   7.823   4.858
        Known (#255)                                            *NEW* (Placed in 271)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 8_U and 227_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    3.2735999999999876E-002
 Double-ended search iterations= 80 RMS= 0.0339 Dev= 3.51% S= 3.42 time= 0.03
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6667974013E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.12
 Energies:
  -164.85629268470160     
 isnewts> transition state is the same as number       50 energy=     -164.8562926847
 tryconnect> Will not repeat search for TS      1 same as TS     50

 tryconnect> 80-iteration DNEB run for minima 158_U and 229_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.9047000000000480E-002
 Double-ended search iterations= 80 RMS= 0.1557 Dev= 11.96% S= 5.28 time= 0.02
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7163442511E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8766166721E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8761675242E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -168.59326227977593     

 >>>>>  Path run for ts 177 ...
 path> golden section + pushoff, energy, delta, step:     -168.620527837796       -0.272655580201615E-01    0.152091966766022    
 Plus  side of path:                      80 steps. Energy=    -168.6372183       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.619165030935       -0.259027511588670E-01   -0.144966347757801    
 Minus side of path:                      74 steps. Energy=    -168.6835985       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6372183 0.43956E-01     -168.5932623 0.90336E-01     -168.6835985   0.715   0.505   5.834   6.514
        *NEW* (Placed in 272)                                   *NEW* (Placed in 273)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 90_U and 129_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    4.9150000000004468E-003
 Double-ended search iterations= 40 RMS= 0.0356 Dev= 6.43% S= 1.26 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.13916489728396     
 isnewts> transition state is the same as number       74 energy=     -168.1391648973
 tryconnect> Will not repeat search for TS      1 same as TS     74

 tryconnect> 40-iteration DNEB run for minima 192_U and 258_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    7.1009999999986917E-003
 Double-ended search iterations= 40 RMS= 0.0503 Dev= 1.41% S= 1.63 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4538553576E-02
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.98289573327145     

 >>>>>  Path run for ts 178 ...
 path> golden section + pushoff, energy, delta, step:     -169.224143493624       -0.241247760352763        0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -171.3573395       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.075087513241       -0.921917799693688E-01   -0.192179943252184    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8755710215E-01
 Minus side of path:                     107 steps. Energy=    -169.8800770       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3573395  2.3744         -168.9828957 0.89718         -169.8800770   3.862   1.678   1.819  20.891
        *NEW* (Placed in 274)                                   *NEW* (Placed in 275)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 161_U and 258_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    5.5403999999999343E-002
 Double-ended search iterations= 120 RMS= 0.7481 Dev= 14.83% S= 10.54 time= 0.06
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7015503154E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5787118989E-01
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=      0.21
 Energies:
  -169.23358875902809     
  -170.66034900355731     

 >>>>>  Path run for ts 179 ...
 path> golden section + pushoff, energy, delta, step:     -169.314325823145       -0.807370641170451E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7609583200E-01
 Plus  side of path:                     104 steps. Energy=    -170.1824047       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.291455971078       -0.578672120496435E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -170.1017524       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1824047 0.94882         -169.2335888 0.86816         -170.1017524   3.198   1.826   2.133  17.816
        *NEW* (Placed in 276)                                   *NEW* (Placed in 277)
 Connection established between members of the U set.

 >>>>>  Path run for ts 180 ...
 path> golden section + pushoff, energy, delta, step:     -170.718745851239       -0.583968476814789E-01    0.199689437999062    
 Plus  side of path:                      59 steps. Energy=    -172.8777364       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.711237370518       -0.508883669602938E-01   -0.199689437999062    
 Minus side of path:                      62 steps. Energy=    -170.7663609       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  2.2174         -170.6603490 0.10601         -170.7663609   2.083   1.276   3.374  11.264
        *NEW* (Placed in 278)                                   *NEW* (Placed in 279)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 198_U and 238_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.7668000000000461E-002
 Double-ended search iterations= 80 RMS= 0.1271 Dev= 7.96% S= 3.65 time= 0.02
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8385632507E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -169.33132644615873     

 >>>>>  Path run for ts 181 ...
 path> golden section + pushoff, energy, delta, step:     -169.357891300408       -0.265648542494716E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -169.6815926       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.332672871174       -0.134642501498661E-02   -0.829710109891673E-01
 Minus side of path:                      66 steps. Energy=    -169.3335738       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6815926 0.35027         -169.3313264 0.22474E-02     -169.3335738   1.141   0.724   3.329  11.416
        Known (#260)                                            *NEW* (Placed in 280)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 202_U and 261_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    4.5954999999999302E-002
 Double-ended search iterations= 120 RMS= 0.1674 Dev= 11.91% S= 7.98 time= 0.05
 Following    1 images are candidates for TS:    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7451777817E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8358787440E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8212290184E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4298336522E-02
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=      0.22
 Energies:
  -164.38763513860982     

 >>>>>  Path run for ts 182 ...
 path> golden section + pushoff, energy, delta, step:     -164.405525360972       -0.178902223625812E-01    0.147213595510140    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4910590872E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6725207776E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7661443847E-01
 Plus  side of path:                     203 steps. Energy=    -167.8483073       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -164.403565750774       -0.159306121645670E-01   -0.161995336755391    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3093187541E-01
 Minus side of path:                     186 steps. Energy=    -165.4046800       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8483073  3.4607         -164.3876351  1.0170         -165.4046800   9.154   2.447   2.144  17.724
        *NEW* (Placed in 281)                                   *NEW* (Placed in 282)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 64_U and 262_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    2.7905999999997988E-002
 Double-ended search iterations= 100 RMS= 0.3167 Dev= 14.16% S= 5.90 time= 0.03
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -168.13357962620685     
  -166.24821930872821     

 >>>>>  Path run for ts 183 ...
 path> golden section + pushoff, energy, delta, step:     -168.139634621772       -0.605499556530731E-02    0.918693812384322E-01
 Plus  side of path:                     106 steps. Energy=    -169.9556878       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.155562865815       -0.219832396079482E-01   -0.143340224006777    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5790648180E-01
 Minus side of path:                     118 steps. Energy=    -168.6174974       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9556878  1.8221         -168.1335796 0.48392         -168.6174974   4.263   1.611   6.228   6.101
        *NEW* (Placed in 283)                                   *NEW* (Placed in 284)
 Connection established between members of the U set.

 >>>>>  Path run for ts 184 ...
 path> golden section + pushoff, energy, delta, step:     -166.261678425828       -0.134591170997567E-01    0.199689437999062    
 Plus  side of path:                      99 steps. Energy=    -166.8538329       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.264705266166       -0.164859574375953E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1951245403E-01
 Minus side of path:                     114 steps. Energy=    -167.6926052       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8538329 0.60561         -166.2482193  1.4444         -167.6926052   4.732   1.986   7.778   4.885
        *NEW* (Placed in 285)                                   *NEW* (Placed in 286)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 65_U and 214_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.8527000000003966E-002
 Double-ended search iterations= 100 RMS= 0.2308 Dev= 5.32% S= 8.39 time= 0.03
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -165.46424552417946     

 >>>>>  Path run for ts 185 ...
 path> golden section + pushoff, energy, delta, step:     -165.465503198742       -0.125767456250969E-02    0.592908994903188E-01
 Plus  side of path:                      66 steps. Energy=    -165.4666770       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.518052228194       -0.538067040143630E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3906192064E-01
 Minus side of path:                     114 steps. Energy=    -167.3210820       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.4666770 0.24315E-02     -165.4642455  1.8568         -167.3210820   2.989   1.292   1.764  21.543
        *NEW* (Placed in 287)                                   *NEW* (Placed in 288)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 40_U and 147_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.0130999999994117E-002
 Double-ended search iterations= 60 RMS= 0.0829 Dev= 7.15% S= 2.85 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.54681736007194     
 isnewts> transition state is the same as number      152 energy=     -168.5468173601
 tryconnect> Will not repeat search for TS      1 same as TS    152

 tryconnect> 80-iteration DNEB run for minima 111_U and 245_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    2.6153000000000759E-002
 Double-ended search iterations= 80 RMS= 0.1242 Dev= 14.07% S= 4.73 time= 0.03
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7198358926E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.32406832839530     

 >>>>>  Path run for ts 186 ...
 path> golden section + pushoff, energy, delta, step:     -167.385484719233       -0.614163908374508E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -168.0352110       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.354773106289       -0.307047778936180E-01   -0.182039325003663    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7598404081E-01
 Minus side of path:                     106 steps. Energy=    -168.3846416       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0352110 0.71114         -167.3240683  1.0606         -168.3846416   3.697   1.647   3.967   9.580
        *NEW* (Placed in 289)                                   *NEW* (Placed in 290)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 175_S and 245_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.5766000000006386E-002
 Double-ended search iterations= 60 RMS= 0.1378 Dev= 12.44% S= 3.02 time= 0.02
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.33877586353898     

 >>>>>  Path run for ts 187 ...
 path> golden section + pushoff, energy, delta, step:     -168.380696812089       -0.419209485498584E-01    0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -168.7662436       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.416284177457       -0.775083139177184E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -169.1735936       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7662436 0.42747         -168.3387759 0.83482         -169.1735936   2.013   1.220   5.659   6.714
        Known (#245)                                            *NEW* (Placed in 291)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 291 minima and 187 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     80 steps with     16 missing connections, weight=     159.60    
 decide> The unconnected minima in the chain and their distances are:
    10        1.76   247   266        1.08   153   118        3.03   255   271        2.28     8   158        0.75   231   232        2.22   230   128        1.20   233   192        3.03   195   257        1.99   161   198        2.34   132   202        3.20   262   262        1.00   285   286        2.94   214   147        0.52   173   174        2.50   289   289        1.98   175 
 

 tryconnect> 60-iteration DNEB run for minima 10_F and 247_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.0159000000001583E-002
 Double-ended search iterations= 60 RMS= 0.4141 Dev= 7.00% S= 2.95 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.77311375355592     
 isnewts> transition state is the same as number       66 energy=     -167.7731137536
 tryconnect> Will not repeat search for TS      1 same as TS     66

 tryconnect> 40-iteration DNEB run for minima 153_U and 266_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.7619999999994889E-003
 Double-ended search iterations= 40 RMS= 0.0277 Dev= 2.17% S= 1.26 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.88434828057206     

 >>>>>  Path run for ts 188 ...
 path> golden section + pushoff, energy, delta, step:     -168.919524884616       -0.351766040442669E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -169.8475007       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.920143452029       -0.357951714569253E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -168.9765188       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8475007 0.96315         -168.8843483 0.92171E-01     -168.9765188   2.465   1.354   4.096   9.278
        Known (#266)                                            *NEW* (Placed in 292)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 118_U and 255_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    4.5628999999998143E-002
 Double-ended search iterations= 120 RMS= 0.5165 Dev= 6.72% S= 10.50 time= 0.05
 Following    2 images are candidates for TS:    2    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6401596044E-02
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.15
 Energies:
  -167.12418896496095     
  -164.90261203518892     

 >>>>>  Path run for ts 189 ...
 path> golden section + pushoff, energy, delta, step:     -167.204449312459       -0.802603474978127E-01    0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -167.7395478       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.237786617530       -0.113597652569496       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7509193446E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1763718156E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7756447368E-01
 Minus side of path:                     234 steps. Energy=    -168.2072782       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7395478 0.61536         -167.1241890  1.0831         -168.2072782   3.897   1.421   2.987  12.720
        *NEW* (Placed in 293)                                   *NEW* (Placed in 294)
 Connection established between members of the U set.

 >>>>>  Path run for ts 190 ...
 path> golden section + pushoff, energy, delta, step:     -164.949540252853       -0.469282176644015E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7975640377E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8502466291E-04
 Plus  side of path:                     152 steps. Energy=    -165.8069338       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -164.940257868420       -0.376458332312950E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3126386704E-01
 Minus side of path:                     193 steps. Energy=    -166.2734670       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8069338 0.90432         -164.9026120  1.3709         -166.2734670   6.739   1.392   5.031   7.554
        *NEW* (Placed in 295)                                   *NEW* (Placed in 296)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 8_U and 271_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.9378000000003226E-002
 Double-ended search iterations= 80 RMS= 0.0925 Dev= 6.18% S= 4.48 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7139553586E-01
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -164.85629268470166     
  -166.35493372319840     
 isnewts> transition state is the same as number       50 energy=     -164.8562926847
 tryconnect> Will not repeat search for TS      1 same as TS     50
 isnewts> transition state is the same as number      138 energy=     -166.3549337232
 tryconnect> Will not repeat search for TS      2 same as TS    138

 tryconnect> 40-iteration DNEB run for minima 158_U and 231_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    4.4719999999998095E-003
 Double-ended search iterations= 40 RMS= 0.0768 Dev= 5.09% S= 0.91 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -169.36603318563633     

 >>>>>  Path run for ts 191 ...
 path> golden section + pushoff, energy, delta, step:     -169.369861143629       -0.382795799259839E-02    0.100621123996552    
 Plus  side of path:                      88 steps. Energy=    -169.5341400       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.371889536867       -0.585635123096040E-02   -0.129179606754011    
 Minus side of path:                      75 steps. Energy=    -169.3780016       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5341400 0.16811         -169.3660332 0.11968E-01     -169.3780016   0.979   0.674   3.260  11.657
        *NEW* (Placed in 297)                                   Known (#158)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 230_U and 232_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.1442000000000405E-002
 Double-ended search iterations= 80 RMS= 0.1319 Dev= 18.98% S= 4.84 time= 0.02
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8173855240E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5557840741E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8049295194E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3846489162E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7762947784E-01
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=      0.21
 Energies:
  -169.45069608630510     

 >>>>>  Path run for ts 192 ...
 path> golden section + pushoff, energy, delta, step:     -169.452087717981       -0.139163167551715E-02    0.708203932410121E-01
 Plus  side of path:                      95 steps. Energy=    -169.7789905       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.474305584836       -0.236094985307602E-01   -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -170.2962773       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7789905 0.32829         -169.4506961 0.84558         -170.2962773   2.994   1.394   2.611  14.554
        *NEW* (Placed in 298)                                   *NEW* (Placed in 299)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 128_U and 233_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5399999999986562E-003
 Double-ended search iterations= 40 RMS= 0.0322 Dev= 1.66% S= 1.43 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.51925614837921     
 isnewts> transition state is the same as number      141 energy=     -168.5192561484
 tryconnect> Will not repeat search for TS      1 same as TS    141

 tryconnect> 120-iteration DNEB run for minima 192_U and 195_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    5.7752000000000692E-002
 Double-ended search iterations= 120 RMS= 0.2140 Dev= 20.37% S= 7.44 time= 0.06
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8399314460E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5508433899E-01
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -166.71785249437184     
  -166.99658801171847     

 >>>>>  Path run for ts 193 ...
 path> golden section + pushoff, energy, delta, step:     -166.798088801171       -0.802363067987812E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5662788929E-01
 Plus  side of path:                      80 steps. Energy=    -170.3135088       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.803031160249       -0.851786658768106E-01   -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -169.2924969       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3135088  3.5957         -166.7178525  2.5746         -169.2924969   5.181   2.164   4.065   9.348
        *NEW* (Placed in 300)                                   *NEW* (Placed in 301)
 Minima rack redimentioned to hold 600 minima.
 Connection established between members of the U set.

 >>>>>  Path run for ts 194 ...
 path> golden section + pushoff, energy, delta, step:     -167.051940522873       -0.553525111540978E-01    0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -167.2797061       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.079312653707       -0.827246419889036E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -170.0534719       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2797061 0.28312         -166.9965880  3.0569         -170.0534719   4.029   1.811   1.986  19.138
        *NEW* (Placed in 302)                                   *NEW* (Placed in 303)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 161_U and 257_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.4201999999997383E-002
 Double-ended search iterations= 60 RMS= 0.1666 Dev= 10.12% S= 3.23 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5824958009E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6200077409E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -169.09079221158990     

 >>>>>  Path run for ts 195 ...
 path> golden section + pushoff, energy, delta, step:     -169.171492715477       -0.807005038866748E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6162750501E-01
 Plus  side of path:                     121 steps. Energy=    -170.4160364       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -169.191018975951       -0.100226764360656       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5078471216E-01
 Minus side of path:                     104 steps. Energy=    -169.4272444       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4160364  1.3252         -169.0907922 0.33645         -169.4272444   3.853   1.662   2.245  16.925
        *NEW* (Placed in 304)                                   Known (#257)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 132_U and 198_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.7593999999995447E-002
 Double-ended search iterations= 80 RMS= 0.2725 Dev= 9.87% S= 4.49 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6360280727E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4923479446E-04
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=      0.21
 Energies:
  -168.67902010297291     
  -168.84086249457357     
 isnewts> transition state is the same as number       77 energy=     -168.6790201030
 tryconnect> Will not repeat search for TS      1 same as TS     77

 >>>>>  Path run for ts 196 ...
 path> golden section + pushoff, energy, delta, step:     -168.842564875379       -0.170238080576723E-02    0.967477524900327E-01
 Plus  side of path:                      73 steps. Energy=    -168.8595542       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.843859436473       -0.299694189976663E-02   -0.113776741503808    
 Minus side of path:                      84 steps. Energy=    -168.9026842       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8595542 0.18692E-01     -168.8408625 0.61822E-01     -168.9026842   1.194   0.810   3.482  10.913
        *NEW* (Placed in 305)                                   *NEW* (Placed in 306)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 202_U and 262_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    5.8909999999997353E-002
 Double-ended search iterations= 120 RMS= 0.3341 Dev= 25.37% S= 9.30 time= 0.06
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          7
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8541653832E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5187691989E-01
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=      0.21
 Energies:
  -165.14219045192741     
  -166.49825947411568     

 >>>>>  Path run for ts 197 ...
 path> golden section + pushoff, energy, delta, step:     -165.207196821900       -0.650063699726218E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7277332079E-01
 Plus  side of path:                      94 steps. Energy=    -168.7483606       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.246472701845       -0.104282249917759       -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -166.3934801       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7483606  3.6062         -165.1421905  1.2513         -166.3934801   5.016   2.203   1.834  20.722
        *NEW* (Placed in 307)                                   *NEW* (Placed in 308)
 Connection established between members of the U set.

 >>>>>  Path run for ts 198 ...
 path> golden section + pushoff, energy, delta, step:     -166.625193491451       -0.126934017335060        0.199689437999062    
 Plus  side of path:                     101 steps. Energy=    -167.8309126       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.624408873286       -0.126149399170458       -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -168.5100771       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8309126  1.3327         -166.4982595  2.0118         -168.5100771   4.605   1.803   2.444  15.548
        *NEW* (Placed in 309)                                   *NEW* (Placed in 310)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 262_U and 285_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    7.3170000000004620E-003
 Double-ended search iterations= 40 RMS= 0.0620 Dev= 9.07% S= 1.41 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -167.33571136496664     

 >>>>>  Path run for ts 199 ...
 path> golden section + pushoff, energy, delta, step:     -167.364477382099       -0.287660171327673E-01    0.169888707258021    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7897636850E-01
 Plus  side of path:                     133 steps. Energy=    -168.4152385       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.355105547184       -0.193941822174963E-01   -0.154101966261242    
 Minus side of path:                      70 steps. Energy=    -167.4379769       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4152385  1.0795         -167.3357114 0.10227         -167.4379769   3.405   1.392   6.350   5.985
        *NEW* (Placed in 311)                                   *NEW* (Placed in 312)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 214_U and 286_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.2616999999999905E-002
 Double-ended search iterations= 100 RMS= 0.3349 Dev= 15.48% S= 8.12 time= 0.04
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8377962634E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3101798568E-01
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=      0.17
 Energies:
  -166.46535878507044     

 >>>>>  Path run for ts 200 ...
 path> golden section + pushoff, energy, delta, step:     -166.572040291450       -0.106681506379346        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2141355515E-01
 Plus  side of path:                     131 steps. Energy=    -167.8883842       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.485203329435       -0.198445443646165E-01   -0.122291236007886    
 Minus side of path:                      73 steps. Energy=    -166.5023099       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8883842  1.4230         -166.4653588 0.36951E-01     -166.5023099   2.940   1.335   4.337   8.761
        *NEW* (Placed in 313)                                   *NEW* (Placed in 314)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 147_U and 173_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.4839999999979341E-003
 Double-ended search iterations= 40 RMS= 0.0315 Dev= 0.70% S= 0.54 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.68393025105661     
 TS rack redimentioned to hold 400 ts.

 >>>>>  Path run for ts 201 ...
 path> golden section + pushoff, energy, delta, step:     -168.688297636073       -0.436738501664991E-02    0.914855054938890E-01
 Plus  side of path:                      62 steps. Energy=    -168.6985434       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.740094520400       -0.561642693433839E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -168.8369291       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6985434 0.14613E-01     -168.6839303 0.15300         -168.8369291   0.733   0.518   4.015   9.464
        Known (#173)                                            Known (#147)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 174_U and 289_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.8311999999999671E-002
 Double-ended search iterations= 100 RMS= 0.1948 Dev= 10.66% S= 5.87 time= 0.03
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8177500713E-02
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -168.60391515326410     
  -167.85881435516112     

 >>>>>  Path run for ts 202 ...
 path> golden section + pushoff, energy, delta, step:     -168.675709312667       -0.717941594028275E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -169.9479969       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.695389911831       -0.914747585671591E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -169.0794452       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9479969  1.3441         -168.6039152 0.47553         -169.0794452   3.979   1.507   2.709  14.029
        *NEW* (Placed in 315)                                   *NEW* (Placed in 316)
 Connection established between members of the U set.

 >>>>>  Path run for ts 203 ...
 path> golden section + pushoff, energy, delta, step:     -167.922890319477       -0.640759643160607E-01    0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -168.3179011       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.934827671053       -0.760133158918848E-01   -0.199689437999062    
 Minus side of path:                      64 steps. Energy=    -168.0591809       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3179011 0.45909         -167.8588144 0.20037         -168.0591809   1.994   1.216   4.159   9.136
        *NEW* (Placed in 317)                                   *NEW* (Placed in 318)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 175_S and 289_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    9.9650000000011119E-003
 Double-ended search iterations= 60 RMS= 0.3068 Dev= 13.78% S= 3.79 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -169.69991596218500     

 >>>>>  Path run for ts 204 ...
 path> golden section + pushoff, energy, delta, step:     -169.758214824397       -0.582988622116147E-01    0.199689437999062    
 Plus  side of path:                      61 steps. Energy=    -170.8265787       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.810836481268       -0.110920519083351       -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -171.0186784       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.8265787  1.1267         -169.6999160  1.3188         -171.0186784   2.984   1.450   5.516   6.889
        *NEW* (Placed in 319)                                   Known (#218)
 Unconnected minimum 319 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 319 minima and 204 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     77 steps with     13 missing connections, weight=     160.95    
 decide> The unconnected minima in the chain and their distances are:
    10        1.43   114   113        0.76   248   292        0.89   153    83        3.43     7   297        2.17   230   128        0.66    90   131        3.68   133   202        3.31   285   286        2.89   287   287        1.39   214   173        1.73    41   111        2.39   291   291        1.16   175 
 

 tryconnect> 40-iteration DNEB run for minima 10_F and 114_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    5.2800000000061686E-003
 Double-ended search iterations= 40 RMS= 0.0462 Dev= 9.63% S= 1.73 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.36385667493309     

 >>>>>  Path run for ts 205 ...
 path> golden section + pushoff, energy, delta, step:     -168.387137376341       -0.232807014083676E-01    0.189548819753617    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2766731191E-02
 Plus  side of path:                     120 steps. Energy=    -169.3986548       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.425676937450       -0.618202625167612E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -168.5015506       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3986548  1.0348         -168.3638567 0.13769         -168.5015506   2.804   1.425   3.029  12.547
        Known (#114)                                            *NEW* (Placed in 320)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 113_U and 248_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6239999999997394E-003
 Double-ended search iterations= 40 RMS= 0.0145 Dev= 3.74% S= 0.84 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.44299602453410     

 >>>>>  Path run for ts 206 ...
 path> golden section + pushoff, energy, delta, step:     -168.455240651793       -0.122446272593209E-01    0.149460843267454    
 Plus  side of path:                      71 steps. Energy=    -168.5010679       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.455997356796       -0.130013322621210E-01   -0.148218595262230    
 Minus side of path:                      90 steps. Energy=    -168.5142393       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5010679 0.58072E-01     -168.4429960 0.71243E-01     -168.5142393   1.188   0.759   2.901  13.100
        Known (#248)                                            Known (#113)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 153_U and 292_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.4589999999971042E-003
 Double-ended search iterations= 40 RMS= 0.0631 Dev= 9.07% S= 1.24 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.88434828057174     
 isnewts> transition state is the same as number      188 energy=     -168.8843482806
 tryconnect> Will not repeat search for TS      1 same as TS    188

 tryconnect> 120-iteration DNEB run for minima 7_U and 83_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    4.5487999999998863E-002
 Double-ended search iterations= 120 RMS= 0.2791 Dev= 3.36% S= 9.46 time= 0.05
 Following    3 images are candidates for TS:    1    3    5  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7488796522E-01
 Converged to TS (number of iterations):         15
 DNEB run yielded 3 true transition state(s) time=      0.27
 Energies:
  -166.37729322132799     
  -167.28458345092474     
  -165.85779218770131     

 >>>>>  Path run for ts 207 ...
 path> golden section + pushoff, energy, delta, step:     -166.422598653649       -0.453054323207311E-01    0.192417191510427    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1493062884E-01
 Plus  side of path:                     132 steps. Energy=    -167.4807201       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.517771866059       -0.140478644731502       -0.199689437999062    
 Minus side of path:                      72 steps. Energy=    -168.3093712       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4807201  1.1034         -166.3772932  1.9321         -168.3093712   4.194   1.701  15.444   2.461
        *NEW* (Placed in 321)                                   *NEW* (Placed in 322)
 Connection established between members of the U set.

 >>>>>  Path run for ts 208 ...
 path> golden section + pushoff, energy, delta, step:     -167.372423921654       -0.878404707297022E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5495597828E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6565356882E-01
 Plus  side of path:                     194 steps. Energy=    -170.7131010       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -167.352181471520       -0.675980205947724E-01   -0.199689437999062    
 Minus side of path:                      88 steps. Energy=    -167.8967879       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7131010  3.4285         -167.2845835 0.61220         -167.8967879   5.993   2.212   2.475  15.352
        *NEW* (Placed in 323)                                   *NEW* (Placed in 324)
 Connection established between members of the U set.

 >>>>>  Path run for ts 209 ...
 path> golden section + pushoff, energy, delta, step:     -165.867716397289       -0.992420958743878E-02    0.125306235250649    
 Plus  side of path:                      67 steps. Energy=    -165.8758804       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.906904168837       -0.491119811355247E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6056830165E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3339060873E-01
 Minus side of path:                     181 steps. Energy=    -167.6009795       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8758804 0.18088E-01     -165.8577922  1.7432         -167.6009795   3.921   1.548   2.504  15.177
        *NEW* (Placed in 325)                                   *NEW* (Placed in 326)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 230_U and 297_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.0997000000001265E-002
 Double-ended search iterations= 80 RMS= 0.2586 Dev= 17.64% S= 5.32 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5220181907E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7892022794E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4637994874E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3075439656E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6747627042E-02
 Converged to TS (number of iterations):         26
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8978338957E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8273466433E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8517092503E-01
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=      0.49
 Energies:
  -170.08530896312823     
  -169.86836937290332     

 >>>>>  Path run for ts 210 ...
 path> golden section + pushoff, energy, delta, step:     -170.122777814318       -0.374688511893169E-01    0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -170.3022313       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.105409728925       -0.201007657971672E-01   -0.171130955263031    
 Minus side of path:                      82 steps. Energy=    -170.5274804       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3022313 0.21692         -170.0853090 0.44217         -170.5274804   1.865   1.210   4.309   8.818
        *NEW* (Placed in 327)                                   *NEW* (Placed in 328)
 Connection established between members of the U set.

 >>>>>  Path run for ts 211 ...
 path> golden section + pushoff, energy, delta, step:     -169.870068537702       -0.169916479904941E-02    0.744565164901989E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5084644856E-01
 Plus  side of path:                     110 steps. Energy=    -170.5274804       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -169.873176965206       -0.480759230282501E-02   -0.115786741005609    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3287099775E-01
 Minus side of path:                     130 steps. Energy=    -170.5274804       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.5274804 0.65911         -169.8683694 0.65911         -170.5274804   3.868   1.118   3.134  12.126
        *NEW* (Placed in 329)                                   *NEW* (Placed in 330)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 90_U and 128_U using 2 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5250000000010004E-003
 Double-ended search iterations= 40 RMS= 0.0100 Dev= 1.96% S= 0.73 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.51925614837933     
 isnewts> transition state is the same as number      141 energy=     -168.5192561484
 tryconnect> Will not repeat search for TS      1 same as TS    141

 tryconnect> 140-iteration DNEB run for minima 131_U and 133_U using 7 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    7.5426999999997690E-002
 Double-ended search iterations= 140 RMS= 0.4285 Dev= 32.85% S= 12.09 time= 0.08
 Following    3 images are candidates for TS:    1    3    6  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4132860579E-02
 Converged to TS (number of iterations):          6
 DNEB run yielded 3 true transition state(s) time=      0.17
 Energies:
  -168.03996981638457     
  -167.63578747653969     
  -167.84239382224894     

 >>>>>  Path run for ts 212 ...
 path> golden section + pushoff, energy, delta, step:     -168.041742703413       -0.177288702809619E-02    0.728303927400843E-01
 Plus  side of path:                      69 steps. Energy=    -168.0426545       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.066814257803       -0.268444414188309E-01   -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -168.3029732       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0426545 0.26846E-02     -168.0399698 0.26300         -168.3029732   1.074   0.717   3.249  11.698
        *NEW* (Placed in 331)                                   *NEW* (Placed in 332)
 Connection established between members of the U set.

 >>>>>  Path run for ts 213 ...
 path> golden section + pushoff, energy, delta, step:     -167.667352529190       -0.315650526505920E-01    0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -170.1439814       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.636813284455       -0.102580791559603E-02   -0.740726407453083E-01
 Minus side of path:                      60 steps. Energy=    -167.6375250       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1439814  2.5082         -167.6357875 0.17375E-02     -167.6375250   2.518   1.555   2.961  12.832
        *NEW* (Placed in 333)                                   *NEW* (Placed in 334)
 Connection established between members of the U set.

 >>>>>  Path run for ts 214 ...
 path> golden section + pushoff, energy, delta, step:     -167.951458653538       -0.109064831288691        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6460554126E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6286036644E-01
 Plus  side of path:                     154 steps. Energy=    -169.5140958       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.930399252569       -0.880054303204929E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -169.6717907       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5140958  1.6717         -167.8423938  1.8294         -169.6717907   5.121   1.915   3.194  11.897
        Known (#133)                                            Known (#95)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 202_U and 285_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    5.9256999999995230E-002
 Double-ended search iterations= 120 RMS= 0.3693 Dev= 24.17% S= 9.57 time= 0.06
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5884465902E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -167.50803549786170     
  -166.49688593038621     

 >>>>>  Path run for ts 215 ...
 path> golden section + pushoff, energy, delta, step:     -167.511710402971       -0.367490510939206E-02    0.113392865759050    
 Plus  side of path:                      82 steps. Energy=    -167.5808106       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.518387140446       -0.103516425844248E-01   -0.160369213005276    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8768938925E-01
 Minus side of path:                     107 steps. Energy=    -168.1703274       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5808106 0.72775E-01     -167.5080355 0.66229         -168.1703274   2.209   1.147  13.979   2.718
        *NEW* (Placed in 335)                                   *NEW* (Placed in 336)
 Connection established between members of the U set.

 >>>>>  Path run for ts 216 ...
 path> golden section + pushoff, energy, delta, step:     -166.555543177948       -0.586572475616265E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8901980733E-01
 Plus  side of path:                     128 steps. Energy=    -167.1596638       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.523418221603       -0.265322912165118E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7755206811E-01
 Minus side of path:                     105 steps. Energy=    -168.0158982       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1596638 0.66278         -166.4968859  1.5190         -168.0158982   5.152   2.134   3.696  10.281
        *NEW* (Placed in 337)                                   *NEW* (Placed in 338)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 286_U and 287_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    3.6034000000000788E-002
 Double-ended search iterations= 100 RMS= 0.2633 Dev= 15.92% S= 8.03 time= 0.04
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -166.91866447065524     

 >>>>>  Path run for ts 217 ...
 path> golden section + pushoff, energy, delta, step:     -167.061279765572       -0.142615294916709        0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -167.8742363       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.085686662106       -0.167022191451196       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1717260058E-01
 Minus side of path:                      96 steps. Energy=    -169.2740522       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8742363 0.95557         -166.9186645  2.3554         -169.2740522   3.171   1.511   2.290  16.593
        *NEW* (Placed in 339)                                   *NEW* (Placed in 340)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 214_U and 287_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.8490000000001032E-003
 Double-ended search iterations= 40 RMS= 0.1710 Dev= 12.59% S= 2.20 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -165.07825727134573     

 >>>>>  Path run for ts 218 ...
 path> golden section + pushoff, energy, delta, step:     -165.153935615888       -0.756783445418421E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -166.1262014       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.185778577403       -0.107521306056782       -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -165.7267057       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.1262014  1.0479         -165.0782573 0.64845         -165.7267057   3.163   1.544   1.783  21.317
        *NEW* (Placed in 341)                                   *NEW* (Placed in 342)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 41_U and 173_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.0217000000004361E-002
 Double-ended search iterations= 60 RMS= 0.1208 Dev= 7.53% S= 3.03 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.59182560379296     

 >>>>>  Path run for ts 219 ...
 path> golden section + pushoff, energy, delta, step:     -168.600147182602       -0.832157880910245E-02    0.154723090263465    
 Plus  side of path:                      65 steps. Energy=    -168.6197333       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.601546252248       -0.972064845487353E-02   -0.147597471259659    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3645583852E-01
 Minus side of path:                      95 steps. Energy=    -168.9143805       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6197333 0.27908E-01     -168.5918256 0.32255         -168.9143805   1.543   0.878   3.290  11.551
        *NEW* (Placed in 343)                                   Known (#174)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 111_U and 291_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.9029999999993663E-002
 Double-ended search iterations= 80 RMS= 0.1303 Dev= 13.19% S= 4.04 time= 0.02
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4318554039E-02
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -167.31139859619998     

 >>>>>  Path run for ts 220 ...
 path> golden section + pushoff, energy, delta, step:     -167.451764020122       -0.140365423922390        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5922094785E-01
 Plus  side of path:                      77 steps. Energy=    -169.1735936       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.360458404014       -0.490598078139044E-01   -0.181655449259120    
 Minus side of path:                      99 steps. Energy=    -168.0340105       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1735936  1.8622         -167.3113986 0.72261         -168.0340105   2.891   1.473   2.531  15.013
        Known (#291)                                            *NEW* (Placed in 344)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 175_S and 291_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    6.8060000000045306E-003
 Double-ended search iterations= 40 RMS= 0.0459 Dev= 10.03% S= 1.60 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -169.15600954390754     

 >>>>>  Path run for ts 221 ...
 path> golden section + pushoff, energy, delta, step:     -169.167139831526       -0.111302876189541E-01    0.121907360263343    
 Plus  side of path:                      61 steps. Energy=    -169.1735936       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.262783325925       -0.106773782017001       -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -171.0186784       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1735936 0.17584E-01     -169.1560095  1.8627         -171.0186784   2.005   1.185   2.737  13.884
        Known (#291)                                            Known (#218)
 Unconnected minimum 291 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 344 minima and 221 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     83 steps with     14 missing connections, weight=     156.27    
 decide> The unconnected minima in the chain and their distances are:
    10        1.01   320   266        1.36   115    83        3.23   321   322        1.12     7   297        0.35   231   231        2.23   230   129        1.49   233   131        3.67    95   202        2.03   308   308        2.99   285   286        1.24   339   339        2.97   214   343        1.66    41    41        2.41   245 
 

 tryconnect> 40-iteration DNEB run for minima 10_F and 320_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.4259999999999309E-003
 Double-ended search iterations= 40 RMS= 0.0275 Dev= 1.26% S= 1.17 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.16741767771049     

 >>>>>  Path run for ts 222 ...
 path> golden section + pushoff, energy, delta, step:     -168.223069372345       -0.556516946341503E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5939046534E-01
 Plus  side of path:                     112 steps. Energy=    -168.5015506       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.181287585566       -0.138699078552804E-01   -0.133436854007108    
 Minus side of path:                      71 steps. Energy=    -168.1945850       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5015506 0.33413         -168.1674177 0.27167E-01     -168.1945850   1.741   1.013   2.515  15.107
        Known (#320)                                            Known (#10)
 Unconnected minimum 320 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 115_U and 266_F using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.7229999999984784E-003
 Double-ended search iterations= 40 RMS= 0.0714 Dev= 4.90% S= 1.78 time= 0.00
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.9558868151E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8753774150E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7922354059E-01
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=      0.18
 Energies:
  -169.39145436291781     

 >>>>>  Path run for ts 223 ...
 path> golden section + pushoff, energy, delta, step:     -169.399069251324       -0.761488840618085E-02    0.112771741756050    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6612603044E-01
 Plus  side of path:                      89 steps. Energy=    -170.2748497       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.423067418262       -0.316130553445362E-01   -0.189164944008859    
 Minus side of path:                      88 steps. Energy=    -169.6947415       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2748497 0.88340         -169.3914544 0.30329         -169.6947415   2.778   1.574   3.098  12.264
        *NEW* (Placed in 345)                                   *NEW* (Placed in 346)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 83_U and 321_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    4.6456999999996640E-002
 Double-ended search iterations= 120 RMS= 0.2246 Dev= 9.51% S= 9.63 time= 0.05
 Following    2 images are candidates for TS:    2    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8976642850E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5589889000E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8791152180E-01
 Converged to TS (number of iterations):         18
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6947030865E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.9012600146E-02
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=      0.38
 Energies:
  -168.16209861784503     
  -167.91104490623127     

 >>>>>  Path run for ts 224 ...
 path> golden section + pushoff, energy, delta, step:     -168.199045668991       -0.369470511463703E-01    0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -168.4218406       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.202635846470       -0.405372286247427E-01   -0.199689437999062    
 Minus side of path:                      83 steps. Energy=    -168.4290693       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4218406 0.25974         -168.1620986 0.26697         -168.4290693   2.128   1.274   2.719  13.973
        Known (#254)                                            *NEW* (Placed in 347)
 Connection established between members of the U set.

 >>>>>  Path run for ts 225 ...
 path> golden section + pushoff, energy, delta, step:     -167.965499404648       -0.544544984169590E-01    0.199689437999062    
 Plus  side of path:                      93 steps. Energy=    -168.2314356       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.924145580152       -0.131006739207464E-01   -0.182039325003663    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7873712863E-01
 Minus side of path:                     171 steps. Energy=    -168.5738663       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2314356 0.32039         -167.9110449 0.66282         -168.5738663   3.972   1.765   2.116  17.955
        *NEW* (Placed in 348)                                   *NEW* (Placed in 349)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 7_U and 322_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5320000000046434E-003
 Double-ended search iterations= 40 RMS= 0.0349 Dev= 2.54% S= 1.23 time= 0.00
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7028510371E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.25544465419961     

 >>>>>  Path run for ts 226 ...
 path> golden section + pushoff, energy, delta, step:     -167.388381875587       -0.132937221387664        0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -168.2579045       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.337881078413       -0.824364242133413E-01   -0.199689437999062    
 Minus side of path:                      71 steps. Energy=    -167.4247154       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2579045  1.0025         -167.2554447 0.16927         -167.4247154   1.675   1.088   5.314   7.151
        *NEW* (Placed in 350)                                   Known (#7)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 231_U and 297_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5220000000014693E-003
 Double-ended search iterations= 40 RMS= 0.0014 Dev= 0.17% S= 0.36 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -169.52186917688749     

 >>>>>  Path run for ts 227 ...
 path> golden section + pushoff, energy, delta, step:     -169.524862245431       -0.299306854384440E-02    0.116023989263851    
 Plus  side of path:                      76 steps. Energy=    -169.5341400       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.524149577761       -0.228040087341697E-02   -0.983738762397999E-01
 Minus side of path:                      72 steps. Energy=    -169.5262700       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5341400 0.12271E-01     -169.5218692 0.44009E-02     -169.5262700   0.412   0.354   4.740   8.018
        Known (#297)                                            Known (#231)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 230_U and 231_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.3899000000000115E-002
 Double-ended search iterations= 80 RMS= 0.1853 Dev= 18.22% S= 5.30 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7366130542E-01
 Converged to TS (number of iterations):         12
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3468048094E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4648721658E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7671806023E-01
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=      0.27
 Energies:
  -167.67814217435705     
  -169.32959307784998     

 >>>>>  Path run for ts 228 ...
 path> golden section + pushoff, energy, delta, step:     -167.693843457018       -0.157012826608423E-01    0.154485842005785    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4662699539E-01
 Plus  side of path:                      93 steps. Energy=    -168.5297164       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.710179418411       -0.320372440535834E-01   -0.171514831007574    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6059417248E-01
 Minus side of path:                     160 steps. Energy=    -169.6487074       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5297164 0.85157         -167.6781422  1.9706         -169.6487074   4.932   1.886   5.969   6.366
        *NEW* (Placed in 351)                                   *NEW* (Placed in 352)
 Connection established between members of the U set.

 >>>>>  Path run for ts 229 ...
 path> golden section + pushoff, energy, delta, step:     -169.406846949872       -0.772538720224816E-01    0.199689437999062    
 Plus  side of path:                      82 steps. Energy=    -169.5262700       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.393424775304       -0.638316974545035E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3188173496E-01
 Minus side of path:                      98 steps. Energy=    -170.7113083       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5262700 0.19668         -169.3295931  1.3817         -170.7113083   2.311   1.412   3.430  11.078
        Known (#231)                                            *NEW* (Placed in 353)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 129_U and 233_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    4.6219999999976835E-003
 Double-ended search iterations= 40 RMS= 0.1691 Dev= 0.72% S= 1.96 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.16493733572713     

 >>>>>  Path run for ts 230 ...
 path> golden section + pushoff, energy, delta, step:     -168.231684130394       -0.667467946668410E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8945118075E-01
 Plus  side of path:                      83 steps. Energy=    -168.6947211       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.168081662839       -0.314432711155632E-02   -0.691942694916743E-01
 Minus side of path:                      87 steps. Energy=    -168.1699265       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6947211 0.52978         -168.1649373 0.49891E-02     -168.1699265   1.154   0.786   5.260   7.224
        Known (#128)                                            *NEW* (Placed in 354)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 95_U and 131_U using 7 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.287927676    
 Time to go through NEB:    7.8886999999994600E-002
 Double-ended search iterations= 140 RMS= 0.2869 Dev= 9.59% S= 11.72 time= 0.08
 Following    3 images are candidates for TS:    2    5    7  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1688916563E-02
 Converged to TS (number of iterations):         11
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7054947075E-01
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          8
 DNEB run yielded 3 true transition state(s) time=      0.23
 Energies:
  -168.73952877044647     
  -166.31068176537997     
  -168.42039755987548     

 >>>>>  Path run for ts 231 ...
 path> golden section + pushoff, energy, delta, step:     -168.806345902170       -0.668171317233828E-01    0.198063314249857    
 Plus  side of path:                      76 steps. Energy=    -169.6717907       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.818276831900       -0.787480614531830E-01   -0.199689437999062    
 Minus side of path:                      65 steps. Energy=    -169.4083585       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6717907 0.93226         -168.7395288 0.66883         -169.4083585   2.077   1.230   5.249   7.240
        *NEW* (Placed in 355)                                   *NEW* (Placed in 356)
 Connection established between members of the U set.

 >>>>>  Path run for ts 232 ...
 path> golden section + pushoff, energy, delta, step:     -166.361189396256       -0.505076308760692E-01    0.195048315007870    
 Plus  side of path:                      88 steps. Energy=    -167.9435983       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.363369790916       -0.526880255360140E-01   -0.199689437999062    
 Minus side of path:                     131 steps. Energy=    -170.2881138       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9435983  1.6329         -166.3106818  3.9774         -170.2881138   6.791   2.183   4.232   8.978
        *NEW* (Placed in 357)                                   *NEW* (Placed in 358)
 Connection established between members of the U set.

 >>>>>  Path run for ts 233 ...
 path> golden section + pushoff, energy, delta, step:     -168.424179040503       -0.378148062731043E-02    0.124301235503106    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6659960999E-01
 Plus  side of path:                     106 steps. Energy=    -168.5547578       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.451916735508       -0.315191756324111E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -168.7667285       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5547578 0.13436         -168.4203976 0.34633         -168.7667285   2.284   1.282   3.159  12.028
        Known (#61)                                             *NEW* (Placed in 359)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 202_U and 308_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.8971999999997990E-002
 Double-ended search iterations= 80 RMS= 0.0929 Dev= 7.16% S= 3.67 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.76868908172125     

 >>>>>  Path run for ts 234 ...
 path> golden section + pushoff, energy, delta, step:     -166.779106193752       -0.104171120308649E-01    0.149844719012212    
 Plus  side of path:                      70 steps. Energy=    -166.7912014       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.797034309343       -0.283452276214291E-01   -0.199689437999062    
 Minus side of path:                      92 steps. Energy=    -170.7219232       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7912014 0.22512E-01     -166.7686891  3.9532         -170.7219232   4.152   1.959   2.861  13.282
        *NEW* (Placed in 360)                                   *NEW* (Placed in 361)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 285_U and 308_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    4.8650000000002080E-002
 Double-ended search iterations= 100 RMS= 0.1714 Dev= 7.64% S= 5.90 time= 0.05
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2810677690E-01
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -164.23251611772898     

 >>>>>  Path run for ts 235 ...
 path> golden section + pushoff, energy, delta, step:     -164.235044740926       -0.252862319729275E-02    0.957427527414470E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7591223719E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2377790557E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6422280818E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3682432310E-01
 Plus  side of path:                     250 steps. Energy=    -167.1246442       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -164.254409252304       -0.218931345751230E-01   -0.199689437999062    
 Minus side of path:                     105 steps. Energy=    -166.4766994       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1246442  2.8921         -164.2325161  2.2442         -166.4766994   9.042   2.456   2.058  18.463
        *NEW* (Placed in 362)                                   *NEW* (Placed in 363)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 286_U and 339_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.9709999999976162E-003
 Double-ended search iterations= 40 RMS= 0.0846 Dev= 9.62% S= 1.52 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.91866447065439     
 isnewts> transition state is the same as number      217 energy=     -166.9186644707
 tryconnect> Will not repeat search for TS      1 same as TS    217

 tryconnect> 100-iteration DNEB run for minima 214_U and 339_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.4144000000004837E-002
 Double-ended search iterations= 100 RMS= 0.5518 Dev= 19.09% S= 8.38 time= 0.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.32008305771203     

 >>>>>  Path run for ts 236 ...
 path> golden section + pushoff, energy, delta, step:     -165.440477503534       -0.120394445821859        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8821546393E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2933260522E-06
 Plus  side of path:                     101 steps. Energy=    -166.8174718       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.414709670625       -0.946266129125206E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -166.2008720       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8174718  1.4974         -165.3200831 0.88079         -166.2008720   3.104   1.444   1.717  22.126
        *NEW* (Placed in 364)                                   *NEW* (Placed in 365)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 41_U and 343_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.1746999999999730E-002
 Double-ended search iterations= 60 RMS= 0.0991 Dev= 7.88% S= 2.64 time= 0.01
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3918185291E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -168.68756303391930     
 isnewts> transition state is the same as number      128 energy=     -168.6875630339
 tryconnect> Will not repeat search for TS      1 same as TS    128

 tryconnect> 80-iteration DNEB run for minima 41_U and 245_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.0491999999997290E-002
 Double-ended search iterations= 80 RMS= 0.1675 Dev= 8.30% S= 4.66 time= 0.02
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.77301386896499     

 >>>>>  Path run for ts 237 ...
 path> golden section + pushoff, energy, delta, step:     -167.814043194362       -0.410293253972611E-01    0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -167.9205863       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.821304502996       -0.482906340308489E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1128648305E-01
 Minus side of path:                     124 steps. Energy=    -169.8327104       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9205863 0.14757         -167.7730139  2.0597         -169.8327104   4.132   1.833   2.539  14.966
        *NEW* (Placed in 366)                                   *NEW* (Placed in 367)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 367 minima and 237 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     90 steps with     14 missing connections, weight=     139.94    
 decide> The unconnected minima in the chain and their distances are:
   247        0.87   153   118        3.31   321   322        0.72   350   297        2.38   229   354        1.07    90   193        1.27   258   259        1.47   358   357        3.11    95   202        2.81   362   363        1.99   285   286        1.87   364   365        2.65   214   174        1.80    41   111        2.43   246 
 

 tryconnect> 60-iteration DNEB run for minima 153_U and 247_F using 3 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    1.0757999999995604E-002
 Double-ended search iterations= 60 RMS= 0.0284 Dev= 3.24% S= 0.97 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.50435822431314     
 isnewts> transition state is the same as number      171 energy=     -168.5043582243
 tryconnect> Will not repeat search for TS      1 same as TS    171

 tryconnect> 120-iteration DNEB run for minima 118_U and 321_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    4.0351999999998611E-002
 Double-ended search iterations= 120 RMS= 0.3060 Dev= 3.01% S= 10.17 time= 0.04
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):          8
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4813937740E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.12
 Energies:
  -166.21624077138515     
  -166.01007232867104     

 >>>>>  Path run for ts 238 ...
 path> golden section + pushoff, energy, delta, step:     -166.267706292307       -0.514655209214823E-01    0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -166.9438494       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.314723852919       -0.984830815341979E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -166.9482241       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9438494 0.72761         -166.2162408 0.73198         -166.9482241   3.014   1.557   3.019  12.589
        *NEW* (Placed in 368)                                   *NEW* (Placed in 369)
 Connection established between members of the U set.

 >>>>>  Path run for ts 239 ...
 path> golden section + pushoff, energy, delta, step:     -166.087061670120       -0.769893414487228E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -166.7997048       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.069591284647       -0.595189559764435E-01   -0.199689437999062    
 Minus side of path:                     104 steps. Energy=    -167.7478025       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7997048 0.78963         -166.0100723  1.7377         -167.7478025   4.653   1.879   2.192  17.332
        *NEW* (Placed in 370)                                   *NEW* (Placed in 371)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 322_U and 350_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.9289999999970746E-003
 Double-ended search iterations= 40 RMS= 0.0175 Dev= 2.36% S= 0.81 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.13875568389076     

 >>>>>  Path run for ts 240 ...
 path> golden section + pushoff, energy, delta, step:     -168.178721397349       -0.399657134577751E-01    0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -168.2579045       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.150426129762       -0.116704458710899E-01   -0.137310225509908    
 Minus side of path:                      74 steps. Energy=    -168.3093712       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2579045 0.11915         -168.1387557 0.17062         -168.3093712   1.215   0.717   4.812   7.897
        Known (#350)                                            Known (#322)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 229_U and 297_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.2180999999996232E-002
 Double-ended search iterations= 80 RMS= 0.1485 Dev= 11.84% S= 5.01 time= 0.02
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5093061439E-01
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.48072386729339     

 >>>>>  Path run for ts 241 ...
 path> golden section + pushoff, energy, delta, step:     -168.499436126005       -0.187122587118154E-01    0.138315225259833    
 Plus  side of path:                      76 steps. Energy=    -168.5471100       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.581185676171       -0.100461808877640       -0.199689437999062    
 Minus side of path:                      89 steps. Energy=    -169.2639570       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5471100 0.66386E-01     -168.4807239 0.78323         -169.2639570   1.908   0.909   4.685   8.111
        *NEW* (Placed in 372)                                   *NEW* (Placed in 373)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 90_U and 354_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.5669999999944366E-003
 Double-ended search iterations= 40 RMS= 0.0712 Dev= 3.93% S= 1.27 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.16493733572722     
 isnewts> transition state is the same as number      230 energy=     -168.1649373357
 tryconnect> Will not repeat search for TS      1 same as TS    230

 tryconnect> 40-iteration DNEB run for minima 193_U and 258_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    5.1670000000001437E-003
 Double-ended search iterations= 40 RMS= 0.0595 Dev= 4.49% S= 1.62 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8922092229E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8186157189E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7332970156E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4042923547E-01
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=      0.19
 Energies:
  -168.80733786727939     

 >>>>>  Path run for ts 242 ...
 path> golden section + pushoff, energy, delta, step:     -168.823452625917       -0.161147586372863E-01    0.137694101254666    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6080521060E-01
 Plus  side of path:                     157 steps. Energy=    -171.3573395       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.880582428851       -0.732445615713004E-01   -0.199689437999062    
 Minus side of path:                      92 steps. Energy=    -169.6287808       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3573395  2.5500         -168.8073379 0.82144         -169.6287808   6.225   2.118   3.533  10.755
        Known (#274)                                            Known (#259)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 259_U and 358_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.2459999999996398E-003
 Double-ended search iterations= 40 RMS= 0.1593 Dev= 1.34% S= 1.80 time= 0.01
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2951472417E-01
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.12
 Energies:
  -169.14652823268415     

 >>>>>  Path run for ts 243 ...
 path> golden section + pushoff, energy, delta, step:     -169.176552728215       -0.300244955312507E-01    0.199689437999062    
 Plus  side of path:                      94 steps. Energy=    -169.6051959       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.182071986948       -0.355437542634718E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8210746218E-01
 Minus side of path:                      78 steps. Energy=    -169.5964883       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6051959 0.45867         -169.1465282 0.44996         -169.5964883   2.515   1.252   3.337  11.388
        *NEW* (Placed in 374)                                   *NEW* (Placed in 375)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 95_U and 357_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    4.4482000000002131E-002
 Double-ended search iterations= 120 RMS= 0.2804 Dev= 6.53% S= 9.08 time= 0.04
 Following    3 images are candidates for TS:    1    4    6  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          5
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2180524594E-01
 Converged to TS (number of iterations):         12
 DNEB run yielded 3 true transition state(s) time=      0.21
 Energies:
  -169.28205377586156     
  -168.31980930811275     
  -167.86967526777525     

 >>>>>  Path run for ts 244 ...
 path> golden section + pushoff, energy, delta, step:     -169.314963037260       -0.329092613984017E-01    0.190169943756402    
 Plus  side of path:                      59 steps. Energy=    -169.3455272       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.332376387176       -0.503226113148969E-01   -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -169.6717907       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3455272 0.63473E-01     -169.2820538 0.38974         -169.6717907   1.781   0.947   3.479  10.922
        *NEW* (Placed in 376)                                   Known (#95)
 Connection established between members of the U set.

 >>>>>  Path run for ts 245 ...
 path> golden section + pushoff, energy, delta, step:     -168.377324710325       -0.575154022123172E-01    0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -170.4717533       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.323326736891       -0.351742877816719E-02   -0.888543819944120E-01
 Minus side of path:                      87 steps. Energy=    -168.5755270       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4717533  2.1519         -168.3198093 0.25572         -168.5755270   3.805   1.888   3.321  11.442
        *NEW* (Placed in 377)                                   *NEW* (Placed in 378)
 Connection established between members of the U set.

 >>>>>  Path run for ts 246 ...
 path> golden section + pushoff, energy, delta, step:     -168.006863933899       -0.137188666123649        0.199689437999062    
 Plus  side of path:                      75 steps. Energy=    -171.1114384       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.884868228128       -0.151929603527776E-01   -0.101004999741443    
 Minus side of path:                      60 steps. Energy=    -167.9263122       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.1114384  3.2418         -167.8696753 0.56637E-01     -167.9263122   3.158   1.387  12.991   2.925
        *NEW* (Placed in 379)                                   *NEW* (Placed in 380)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 202_U and 362_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    4.8635000000004425E-002
 Double-ended search iterations= 100 RMS= 0.1613 Dev= 11.42% S= 5.83 time= 0.05
 Following    2 images are candidates for TS:    2    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5804378063E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6334734577E-01
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -168.21042303662711     
  -167.15934445984348     

 >>>>>  Path run for ts 247 ...
 path> golden section + pushoff, energy, delta, step:     -168.230362258251       -0.199392216243837E-01    0.147834719517340    
 Plus  side of path:                      76 steps. Energy=    -168.2703021       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.248088913972       -0.376658773445797E-01   -0.198684438252295    
 Minus side of path:                      67 steps. Energy=    -169.2407813       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2703021 0.59879E-01     -168.2104230  1.0304         -169.2407813   2.055   1.113   7.436   5.110
        *NEW* (Placed in 381)                                   *NEW* (Placed in 382)
 Connection established between members of the U set.

 >>>>>  Path run for ts 248 ...
 path> golden section + pushoff, energy, delta, step:     -167.200870309206       -0.415258493624435E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7650224324E-01
 Plus  side of path:                     127 steps. Energy=    -169.8876226       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.182287081174       -0.229426213308273E-01   -0.199689437999062    
 Minus side of path:                     115 steps. Energy=    -168.7944937       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8876226  2.7283         -167.1593445  1.6351         -168.7944937   7.726   1.735  15.785   2.407
        *NEW* (Placed in 383)                                   *NEW* (Placed in 384)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 285_U and 363_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0094000000002268E-002
 Double-ended search iterations= 60 RMS= 0.1022 Dev= 7.50% S= 3.49 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -164.98200095961079     

 >>>>>  Path run for ts 249 ...
 path> golden section + pushoff, energy, delta, step:     -165.118311906592       -0.136310946981297        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3685600284E-02
 Plus  side of path:                      75 steps. Energy=    -166.4766994       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.085764794386       -0.103763834774867       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7608542359E-01
 Minus side of path:                     110 steps. Energy=    -166.5850284       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4766994  1.4947         -164.9820010  1.6030         -166.5850284   3.311   1.673   5.683   6.686
        Known (#363)                                            *NEW* (Placed in 385)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 286_U and 364_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.0494000000001336E-002
 Double-ended search iterations= 60 RMS= 0.2615 Dev= 21.29% S= 3.96 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2922573721E-02
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -167.79864719181728     
  -166.25725096859685     

 >>>>>  Path run for ts 250 ...
 path> golden section + pushoff, energy, delta, step:     -167.848181413516       -0.495342216989059E-01    0.180650449511576    
 Plus  side of path:                      75 steps. Energy=    -168.2319765       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.851955435622       -0.533082438049632E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6207966299E-01
 Minus side of path:                      73 steps. Energy=    -169.1137156       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2319765 0.43333         -167.7986472  1.3151         -169.1137156   2.908   1.465  11.000   3.455
        *NEW* (Placed in 386)                                   *NEW* (Placed in 387)
 Connection established between members of the U set.

 >>>>>  Path run for ts 251 ...
 path> golden section + pushoff, energy, delta, step:     -166.280301465426       -0.230504968293701E-01    0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -166.8174718       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.270670249997       -0.134192814005303E-01   -0.170747079518273    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8519819685E-01
 Minus side of path:                      75 steps. Energy=    -169.5209567       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8174718 0.56022         -166.2572510  3.2637         -169.5209567   3.689   1.761   1.668  22.783
        Known (#364)                                            *NEW* (Placed in 388)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 214_U and 365_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    3.7129999999997665E-002
 Double-ended search iterations= 100 RMS= 0.3168 Dev= 14.53% S= 8.18 time= 0.04
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -165.35190923852858     
  -167.28230400808027     

 >>>>>  Path run for ts 252 ...
 path> golden section + pushoff, energy, delta, step:     -165.390963411369       -0.390541728400535E-01    0.199689437999062    
 Plus  side of path:                     105 steps. Energy=    -166.2628216       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.399973767051       -0.480645285227297E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -166.1262014       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.2628216 0.91091         -165.3519092 0.77429         -166.1262014   4.215   1.740   2.857  13.301
        *NEW* (Placed in 389)                                   Known (#341)
 Connection established between members of the U set.

 >>>>>  Path run for ts 253 ...
 path> golden section + pushoff, energy, delta, step:     -167.393629815969       -0.111325807888250        0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -167.9200804       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.375316310256       -0.930123021752820E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6375147558E-02
 Minus side of path:                      90 steps. Energy=    -168.4215634       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9200804 0.63778         -167.2823040  1.1393         -168.4215634   1.941   1.362   4.273   8.893
        *NEW* (Placed in 390)                                   *NEW* (Placed in 391)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 41_U and 174_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.0629000000001554E-002
 Double-ended search iterations= 60 RMS= 0.1317 Dev= 7.14% S= 2.63 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7799154070E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4984373188E-01
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -168.68756303391976     
  -168.55078976467180     
 isnewts> transition state is the same as number      128 energy=     -168.6875630339
 tryconnect> Will not repeat search for TS      1 same as TS    128

 >>>>>  Path run for ts 254 ...
 path> golden section + pushoff, energy, delta, step:     -168.602685848613       -0.518960839415001E-01    0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -168.9143805       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.618695921752       -0.679061570803867E-01   -0.199689437999062    
 Minus side of path:                      98 steps. Energy=    -168.7784988       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9143805 0.36359         -168.5507898 0.22771         -168.7784988   2.674   1.389   3.614  10.514
        Known (#174)                                            Known (#110)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 111_U and 246_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.1705000000004304E-002
 Double-ended search iterations= 80 RMS= 0.1895 Dev= 6.99% S= 6.24 time= 0.02
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7004522420E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6412235698E-01
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=      0.20
 Energies:
  -167.71301361906251     

 >>>>>  Path run for ts 255 ...
 path> golden section + pushoff, energy, delta, step:     -167.716262817549       -0.324919848688410E-02    0.862232584964064E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2135708746E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6190177844E-01
 Plus  side of path:                     161 steps. Energy=    -168.8975000       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.786618306596       -0.736046875335035E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8654815692E-01
 Minus side of path:                      79 steps. Energy=    -172.2266790       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8975000  1.1845         -167.7130136  4.5137         -172.2266790   5.810   2.509   1.655  22.957
        *NEW* (Placed in 392)                                   *NEW* (Placed in 393)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 393 minima and 255 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    100 steps with     16 missing connections, weight=     127.69    
 decide> The unconnected minima in the chain and their distances are:
   292        0.89   153    83        2.84   371   370        1.98   321   297        2.01   373   373        1.16   230   128        1.50    91   192        2.25   380   379        2.46   378   378        2.24   376   202        0.99   381   381        2.51   362   385        1.88   285   286        2.58   389   342        0.68   214   110        1.29     3   111        2.52   344 
 

 tryconnect> 60-iteration DNEB run for minima 153_U and 292_F using 3 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    1.0114000000001511E-002
 Double-ended search iterations= 60 RMS= 0.0202 Dev= 1.96% S= 1.14 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.88434828057026     
 isnewts> transition state is the same as number      188 energy=     -168.8843482806
 tryconnect> Will not repeat search for TS      1 same as TS    188

 tryconnect> 100-iteration DNEB run for minima 83_U and 371_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.6908999999994307E-002
 Double-ended search iterations= 100 RMS= 0.6647 Dev= 8.35% S= 7.30 time= 0.04
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -166.15859813232726     

 >>>>>  Path run for ts 256 ...
 path> golden section + pushoff, energy, delta, step:     -166.194975264771       -0.363771324436755E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -166.4700484       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.217729139487       -0.591310071600901E-01   -0.199689437999062    
 Minus side of path:                     102 steps. Energy=    -168.3473915       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4700484 0.31145         -166.1585981  2.1888         -168.3473915   4.378   2.162   1.572  24.173
        *NEW* (Placed in 394)                                   Known (#268)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 321_U and 370_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    9.8810000000000286E-003
 Double-ended search iterations= 60 RMS= 0.1384 Dev= 5.08% S= 3.82 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.60160592880453     

 >>>>>  Path run for ts 257 ...
 path> golden section + pushoff, energy, delta, step:     -167.767988879428       -0.166382950623643        0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -168.8465528       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.779608498192       -0.178002569387615       -0.199689437999062    
 Minus side of path:                      91 steps. Energy=    -168.8465286       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8465528  1.2449         -167.6016059  1.2449         -168.8465286   2.691   1.517   3.536  10.745
        *NEW* (Placed in 395)                                   *NEW* (Placed in 396)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 297_U and 373_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.7853000000002339E-002
 Double-ended search iterations= 80 RMS= 0.1439 Dev= 14.01% S= 3.90 time= 0.02
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8179063735E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1029241590E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7540230614E-01
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=      0.27
 Energies:
  -167.96336072437120     

 >>>>>  Path run for ts 258 ...
 path> golden section + pushoff, energy, delta, step:     -168.000078052469       -0.367173280974669E-01    0.199689437999062    
 Plus  side of path:                     122 steps. Energy=    -168.7353279       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.002314901791       -0.389541774194697E-01   -0.199305562254519    
 Minus side of path:                      86 steps. Energy=    -168.8587576       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7353279 0.77197         -167.9633607 0.89540         -168.8587576   4.629   1.807   6.055   6.275
        *NEW* (Placed in 397)                                   *NEW* (Placed in 398)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 230_U and 373_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.7719999999955576E-003
 Double-ended search iterations= 40 RMS= 0.0685 Dev= 6.18% S= 1.94 time= 0.00
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7591112983E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8913774227E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7703011895E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.17
 Energies:
  -169.12992451559441     

 >>>>>  Path run for ts 259 ...
 path> golden section + pushoff, energy, delta, step:     -169.160556873717       -0.306323581222614E-01    0.199689437999062    
 Plus  side of path:                      82 steps. Energy=    -169.3001583       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.132832648801       -0.290813320646066E-02   -0.888543819932879E-01
 Minus side of path:                      74 steps. Energy=    -169.1373588       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3001583 0.17023         -169.1299245 0.74343E-02     -169.1373588   0.938   0.664   3.773  10.072
        *NEW* (Placed in 399)                                   *NEW* (Placed in 400)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 91_U and 128_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.5039999999971769E-003
 Double-ended search iterations= 40 RMS= 0.0723 Dev= 2.43% S= 1.87 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.22982879754696     
 isnewts> transition state is the same as number       53 energy=     -167.2298287975
 tryconnect> Will not repeat search for TS      1 same as TS     53

 tryconnect> 80-iteration DNEB run for minima 192_U and 380_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.8504000000000076E-002
 Double-ended search iterations= 80 RMS= 0.3254 Dev= 13.74% S= 5.45 time= 0.02
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1414723681E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5281862334E-02
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -169.44927818482998     

 >>>>>  Path run for ts 260 ...
 path> golden section + pushoff, energy, delta, step:     -169.542552460952       -0.932742761224006E-01    0.199689437999062    
 Plus  side of path:                     107 steps. Energy=    -171.3425902       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -169.500508944158       -0.512307593275239E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -169.6368707       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3425902  1.8933         -169.4492782 0.18759         -169.6368707   3.900   1.626   2.686  14.148
        *NEW* (Placed in 401)                                   *NEW* (Placed in 402)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 378_U and 379_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.7892000000003350E-002
 Double-ended search iterations= 80 RMS= 0.1655 Dev= 7.00% S= 5.10 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -169.13500098407249     
  -169.97932673709036     

 >>>>>  Path run for ts 261 ...
 path> golden section + pushoff, energy, delta, step:     -169.158344639461       -0.233436553886861E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6322000884E-01
 Plus  side of path:                     118 steps. Energy=    -170.8981262       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -169.137479570011       -0.247858593891692E-02   -0.911016297491310E-01
 Minus side of path:                      79 steps. Energy=    -169.1387832       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.8981262  1.7631         -169.1350010 0.37822E-02     -169.1387832   3.687   1.593   1.969  19.298
        *NEW* (Placed in 403)                                   *NEW* (Placed in 404)
 Connection established between members of the U set.

 >>>>>  Path run for ts 262 ...
 path> golden section + pushoff, energy, delta, step:     -170.033947898900       -0.546211618092229E-01    0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -171.1114384       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.989677055215       -0.103503181248925E-01   -0.113392865759050    
 Minus side of path:                      71 steps. Energy=    -169.9991105       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.1114384  1.1321         -169.9793267 0.19784E-01     -169.9991105   1.881   1.009   2.746  13.837
        Known (#379)                                            *NEW* (Placed in 405)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 376_U and 378_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.4077999999995825E-002
 Double-ended search iterations= 80 RMS= 0.1736 Dev= 28.83% S= 5.54 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.61501100179973     

 >>>>>  Path run for ts 263 ...
 path> golden section + pushoff, energy, delta, step:     -167.633881325303       -0.188703235035632E-01    0.158359213511180    
 Plus  side of path:                      73 steps. Energy=    -167.6899982       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.623198950349       -0.818794854887983E-02   -0.113776741503808    
 Minus side of path:                      84 steps. Energy=    -167.6584517       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6899982 0.74987E-01     -167.6150110 0.43441E-01     -167.6584517   0.942   0.621   3.935   9.658
        *NEW* (Placed in 406)                                   *NEW* (Placed in 407)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 202_U and 381_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6070000000000277E-003
 Double-ended search iterations= 40 RMS= 0.0125 Dev= 1.24% S= 1.09 time= 0.00
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8361269313E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8990013601E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.12
 Energies:
  -168.08092672843881     

 >>>>>  Path run for ts 264 ...
 path> golden section + pushoff, energy, delta, step:     -168.120643449764       -0.397167213252771E-01    0.199689437999062    
 Plus  side of path:                      65 steps. Energy=    -168.2703021       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.084405013679       -0.347828524039073E-02   -0.892382577389552E-01
 Minus side of path:                      84 steps. Energy=    -169.0293445       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2703021 0.18938         -168.0809267 0.94842         -169.0293445   2.778   1.578   4.542   8.367
        Known (#381)                                            *NEW* (Placed in 408)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 362_U and 381_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    4.1165999999996927E-002
 Double-ended search iterations= 100 RMS= 0.1930 Dev= 17.80% S= 4.97 time= 0.04
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2011694969E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -166.40976786758591     
  -168.33020246446438     

 >>>>>  Path run for ts 265 ...
 path> golden section + pushoff, energy, delta, step:     -166.438808685345       -0.290408177587267E-01    0.182276573261343    
 Plus  side of path:                      74 steps. Energy=    -166.9855036       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.447576796524       -0.378089289385173E-01   -0.191174943505203    
 Minus side of path:                      89 steps. Energy=    -167.8718749       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9855036 0.57574         -166.4097679  1.4621         -167.8718749   3.015   1.182   3.155  12.044
        *NEW* (Placed in 409)                                   *NEW* (Placed in 410)
 Connection established between members of the U set.

 >>>>>  Path run for ts 266 ...
 path> golden section + pushoff, energy, delta, step:     -168.367977597790       -0.377751333261074E-01    0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -168.5744049       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.333690444681       -0.348798021684615E-02   -0.845971347391492E-01
 Minus side of path:                      71 steps. Energy=    -168.3367060       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5744049 0.24420         -168.3302025 0.65035E-02     -168.3367060   0.967   0.715   3.627  10.478
        *NEW* (Placed in 411)                                   *NEW* (Placed in 412)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 285_U and 385_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0746000000004585E-002
 Double-ended search iterations= 60 RMS= 0.3499 Dev= 10.32% S= 4.56 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -166.86578423497983     

 >>>>>  Path run for ts 267 ...
 path> golden section + pushoff, energy, delta, step:     -166.944093073891       -0.783088389113402E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3429899050E-01
 Plus  side of path:                     145 steps. Energy=    -169.4163812       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.893085446149       -0.273012111695721E-01   -0.188543820006635    
 Minus side of path:                     117 steps. Energy=    -167.9909349       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4163812  2.5506         -166.8657842  1.1252         -167.9909349   6.881   2.149   1.463  25.970
        *NEW* (Placed in 413)                                   *NEW* (Placed in 414)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 286_U and 389_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.3869999999998299E-002
 Double-ended search iterations= 100 RMS= 0.1503 Dev= 24.16% S= 5.64 time= 0.04
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -166.36840124487529     

 >>>>>  Path run for ts 268 ...
 path> golden section + pushoff, energy, delta, step:     -166.435112410881       -0.667111660054616E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -167.5833041       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.405575867539       -0.371746226641676E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -166.6968712       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5833041  1.2149         -166.3684012 0.32847         -166.6968712   2.608   1.518   1.803  21.076
        *NEW* (Placed in 415)                                   *NEW* (Placed in 416)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 214_U and 342_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    5.8429999999987103E-003
 Double-ended search iterations= 40 RMS= 0.0301 Dev= 5.97% S= 0.78 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -165.41190169967973     

 >>>>>  Path run for ts 269 ...
 path> golden section + pushoff, energy, delta, step:     -165.468400135767       -0.564984360871676E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -165.7267057       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.414151965543       -0.225026586358013E-02   -0.813448872387054E-01
 Minus side of path:                      65 steps. Energy=    -165.4155041       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.7267057 0.31480         -165.4119017 0.36024E-02     -165.4155041   1.103   0.678   2.079  18.276
        Known (#342)                                            Known (#214)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 3_U and 110_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.9700000000001410E-003
 Double-ended search iterations= 40 RMS= 0.0936 Dev= 0.83% S= 1.49 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.68756303392081     
 isnewts> transition state is the same as number      128 energy=     -168.6875630339
 tryconnect> Will not repeat search for TS      1 same as TS    128

 tryconnect> 100-iteration DNEB run for minima 111_U and 344_S using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    3.8535000000003095E-002
 Double-ended search iterations= 100 RMS= 0.4331 Dev= 15.27% S= 6.97 time= 0.04
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):          5
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5707110232E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7236303879E-01
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=      0.18
 Energies:
  -170.15754869149987     
  -168.44323558567328     

 >>>>>  Path run for ts 270 ...
 path> golden section + pushoff, energy, delta, step:     -170.171442108161       -0.138934166613467E-01    0.147597471259659    
 Plus  side of path:                      73 steps. Energy=    -170.2103280       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.183642263183       -0.260935716829636E-01   -0.183902697011805    
 Minus side of path:                      70 steps. Energy=    -170.4716242       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2103280 0.52779E-01     -170.1575487 0.31408         -170.4716242   1.270   0.858   2.176  17.460
        *NEW* (Placed in 417)                                   *NEW* (Placed in 418)
 Connection established between members of the U set.

 >>>>>  Path run for ts 271 ...
 path> golden section + pushoff, energy, delta, step:     -168.512991599952       -0.697560142789371E-01    0.199689437999062    
 Plus  side of path:                      97 steps. Energy=    -169.7292101       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.469071717069       -0.258361313955504E-01   -0.175388202511366    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7676195404E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5828130615E-01
 Minus side of path:                     118 steps. Energy=    -169.3460191       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7292101  1.2860         -168.4432356 0.90278         -169.3460191   4.763   2.109   1.669  22.763
        *NEW* (Placed in 419)                                   *NEW* (Placed in 420)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 420 minima and 271 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    107 steps with     19 missing connections, weight=     129.60    
 decide> The unconnected minima in the chain and their distances are:
   266        1.68    47    83        2.18   369   369        2.16   371   370        1.53   395   396        1.25   321   297        2.39   129   354        1.51   233   193        2.34   380   405        2.55   407   407        1.40   376   202        1.04   408   381        2.04   409   410        1.31   362   385        2.37   286   286        1.84   388   365        2.14   389   110        1.35    40   111        1.92   417   417        1.70   176 
 

 tryconnect> 60-iteration DNEB run for minima 47_U and 266_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.1568000000004020E-002
 Double-ended search iterations= 60 RMS= 0.0950 Dev= 2.86% S= 2.16 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.08994167447381     

 >>>>>  Path run for ts 272 ...
 path> golden section + pushoff, energy, delta, step:     -168.118403546746       -0.284618722720325E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8289346007E-01
 Plus  side of path:                      99 steps. Energy=    -169.8475007       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.135900204023       -0.459585295491536E-01   -0.199689437999062    
 Minus side of path:                      94 steps. Energy=    -169.0383106       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8475007  1.7576         -168.0899417 0.94837         -169.0383106   4.163   1.678   3.592  10.580
        Known (#266)                                            Known (#47)
 Unconnected minimum 47 found its way to F set.

 tryconnect> 80-iteration DNEB run for minima 83_F and 369_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.8294999999994843E-002
 Double-ended search iterations= 80 RMS= 0.3157 Dev= 10.86% S= 4.01 time= 0.02
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3959664729E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3221326577E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -166.64346884590961     

 >>>>>  Path run for ts 273 ...
 path> golden section + pushoff, energy, delta, step:     -166.693236246644       -0.497674007341971E-01    0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -166.9482241       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.676533796705       -0.330649507953922E-01   -0.199689437999062    
 Minus side of path:                     101 steps. Energy=    -167.9713523       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9482241 0.30476         -166.6434688  1.3279         -167.9713523   3.215   1.411   2.526  15.043
        Known (#369)                                            *NEW* (Placed in 421)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 369_U and 371_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.8720999999999322E-002
 Double-ended search iterations= 80 RMS= 0.5305 Dev= 12.84% S= 4.72 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -167.61661484453782     

 >>>>>  Path run for ts 274 ...
 path> golden section + pushoff, energy, delta, step:     -167.745685771205       -0.129070926667396        0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -171.3425902       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.663952402699       -0.473375581613311E-01   -0.160369213005276    
 Minus side of path:                      73 steps. Energy=    -169.2431269       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3425902  3.7260         -167.6166148  1.6265         -169.2431269   5.068   2.377   2.392  15.884
        *NEW* (Placed in 422)                                   *NEW* (Placed in 423)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 370_U and 395_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.2501000000000317E-002
 Double-ended search iterations= 60 RMS= 0.0443 Dev= 4.97% S= 2.34 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4353874203E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.86748309487353     

 >>>>>  Path run for ts 275 ...
 path> golden section + pushoff, energy, delta, step:     -168.883843155830       -0.163600609564298E-01    0.160990337008277    
 Plus  side of path:                      98 steps. Energy=    -169.4294753       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.901127904370       -0.336448094964226E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7337153682E-01
 Minus side of path:                     117 steps. Energy=    -170.1806335       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4294753 0.56199         -168.8674831  1.3132         -170.1806335   4.061   1.330   7.168   5.301
        *NEW* (Placed in 424)                                   *NEW* (Placed in 425)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 321_U and 396_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5779999999950860E-003
 Double-ended search iterations= 40 RMS= 0.0452 Dev= 1.86% S= 1.53 time= 0.00
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6944530379E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.35387086215317     

 >>>>>  Path run for ts 276 ...
 path> golden section + pushoff, energy, delta, step:     -167.438867651413       -0.849967892602592E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3446154390E-01
 Plus  side of path:                     122 steps. Energy=    -167.9477187       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.379242942931       -0.253720807774016E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -167.4807201       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9477187 0.59385         -167.3538709 0.12685         -167.4807201   2.495   1.290   3.600  10.556
        *NEW* (Placed in 426)                                   Known (#321)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 129_U and 297_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.0915000000002237E-002
 Double-ended search iterations= 80 RMS= 0.2622 Dev= 15.39% S= 5.89 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7857860511E-01
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -167.55497358713691     
  -167.40380393879562     
 isnewts> transition state is the same as number      140 energy=     -167.4038039388
 tryconnect> Will not repeat search for TS      2 same as TS    140

 >>>>>  Path run for ts 277 ...
 path> golden section + pushoff, energy, delta, step:     -167.680411077435       -0.125437490298395        0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -169.2639570       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.604254584965       -0.492809978284754E-01   -0.180266573766818    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1008053483E-01
 Minus side of path:                     156 steps. Energy=    -169.3683065       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2639570  1.7090         -167.5549736  1.8133         -169.3683065   6.008   2.123   6.541   5.810
        Known (#373)                                            *NEW* (Placed in 427)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 233_U and 354_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.0338000000004399E-002
 Double-ended search iterations= 60 RMS= 0.0312 Dev= 2.82% S= 2.01 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.51925614837913     
 isnewts> transition state is the same as number      141 energy=     -168.5192561484
 tryconnect> Will not repeat search for TS      1 same as TS    141

 tryconnect> 80-iteration DNEB run for minima 193_U and 380_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    2.2183000000005393E-002
 Double-ended search iterations= 80 RMS= 0.3264 Dev= 14.72% S= 5.46 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7914503295E-01
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -168.02399515167113     
  -168.19741433446526     

 >>>>>  Path run for ts 278 ...
 path> golden section + pushoff, energy, delta, step:     -168.069292209551       -0.452970578803047E-01    0.199689437999062    
 Plus  side of path:                      94 steps. Energy=    -168.9579857       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.061059666702       -0.370645150310054E-01   -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -168.8131544       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9579857 0.93399         -168.0239952 0.78916         -168.8131544   3.512   1.850   1.749  21.722
        *NEW* (Placed in 428)                                   *NEW* (Placed in 429)
 Connection established between members of the U set.

 >>>>>  Path run for ts 279 ...
 path> golden section + pushoff, energy, delta, step:     -168.321975163489       -0.124560829023437        0.199689437999062    
 Plus  side of path:                      68 steps. Energy=    -169.9829087       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.317060868342       -0.119646533876534       -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -169.2341451       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9829087  1.7855         -168.1974143  1.0367         -169.2341451   3.236   1.342   6.328   6.005
        *NEW* (Placed in 430)                                   *NEW* (Placed in 431)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 405_U and 407_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    3.8023000000002583E-002
 Double-ended search iterations= 100 RMS= 0.3080 Dev= 7.18% S= 7.43 time= 0.04
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2235525703E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8828262051E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5296363615E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1585629271E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3402838145E-01
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=      0.30
 Energies:
  -168.40457332800310     

 >>>>>  Path run for ts 280 ...
 path> golden section + pushoff, energy, delta, step:     -168.456083836049       -0.515105080460785E-01    0.199689437999062    
 Plus  side of path:                      75 steps. Energy=    -168.5358684       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.457670896324       -0.530975683205099E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4619815370E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7870637903E-01
 Minus side of path:                      83 steps. Energy=    -169.9084501       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5358684 0.13130         -168.4045733  1.5039         -169.9084501   2.293   1.200   5.944   6.393
        *NEW* (Placed in 432)                                   *NEW* (Placed in 433)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 376_U and 407_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    4.9220000000005371E-003
 Double-ended search iterations= 40 RMS= 0.0669 Dev= 2.22% S= 1.93 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.36562521361782     

 >>>>>  Path run for ts 281 ...
 path> golden section + pushoff, energy, delta, step:     -167.419858338841       -0.542331252231349E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -167.6899982       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.482375861491       -0.116750647873374       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5912862808E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6222293620E-01
 Minus side of path:                     111 steps. Energy=    -169.2900306       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6899982 0.32437         -167.3656252  1.9244         -169.2900306   3.496   1.527   2.696  14.094
        Known (#406)                                            *NEW* (Placed in 434)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 202_U and 408_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.9429999999972551E-003
 Double-ended search iterations= 40 RMS= 0.0469 Dev= 4.58% S= 1.17 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6162467684E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -168.08092672843841     
 isnewts> transition state is the same as number      264 energy=     -168.0809267284
 tryconnect> Will not repeat search for TS      1 same as TS    264

 tryconnect> 80-iteration DNEB run for minima 381_U and 409_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.0238999999996565E-002
 Double-ended search iterations= 80 RMS= 0.1159 Dev= 8.04% S= 3.82 time= 0.02
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.48731735566912     

 >>>>>  Path run for ts 282 ...
 path> golden section + pushoff, energy, delta, step:     -167.557964143606       -0.706467879368233E-01    0.199689437999062    
 Plus  side of path:                      69 steps. Energy=    -168.6732837       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.634825464058       -0.147508108388763       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5397636826E-01
 Minus side of path:                     114 steps. Energy=    -168.2703021       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6732837  1.1860         -167.4873174 0.78298         -168.2703021   3.195   1.399  12.190   3.117
        *NEW* (Placed in 435)                                   Known (#381)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 362_U and 410_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.7870000000003188E-003
 Double-ended search iterations= 40 RMS= 0.1659 Dev= 9.43% S= 1.92 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.15934445984377     
 isnewts> transition state is the same as number      248 energy=     -167.1593444598
 tryconnect> Will not repeat search for TS      1 same as TS    248

 tryconnect> 80-iteration DNEB run for minima 286_U and 385_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.0249999999997215E-002
 Double-ended search iterations= 80 RMS= 0.2076 Dev= 13.99% S= 4.91 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.24821930872858     
 isnewts> transition state is the same as number      184 energy=     -166.2482193087
 tryconnect> Will not repeat search for TS      1 same as TS    184

 tryconnect> 60-iteration DNEB run for minima 286_U and 388_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.0555000000003645E-002
 Double-ended search iterations= 60 RMS= 0.1102 Dev= 6.06% S= 2.73 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.91866447065414     
 isnewts> transition state is the same as number      217 energy=     -166.9186644707
 tryconnect> Will not repeat search for TS      1 same as TS    217

 tryconnect> 80-iteration DNEB run for minima 365_U and 389_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    2.0799000000003787E-002
 Double-ended search iterations= 80 RMS= 0.2617 Dev= 7.98% S= 4.83 time= 0.02
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -164.53592860139730     

 >>>>>  Path run for ts 283 ...
 path> golden section + pushoff, energy, delta, step:     -164.749199994875       -0.213271393478180        0.199689437999062    
 Plus  side of path:                     125 steps. Energy=    -167.4918369       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -164.732236912686       -0.196308311288846       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6232383706E-01
 Minus side of path:                     124 steps. Energy=    -167.7990728       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4918369  2.9559         -164.5359286  3.2631         -167.7990728   7.754   2.250   2.104  18.062
        *NEW* (Placed in 436)                                   *NEW* (Placed in 437)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 40_U and 110_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.7179999999968913E-003
 Double-ended search iterations= 40 RMS= 0.0315 Dev= 2.26% S= 1.54 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -168.68756303392101     
 isnewts> transition state is the same as number      128 energy=     -168.6875630339
 tryconnect> Will not repeat search for TS      1 same as TS    128

 tryconnect> 60-iteration DNEB run for minima 111_U and 417_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.1336999999997488E-002
 Double-ended search iterations= 60 RMS= 0.0958 Dev= 6.62% S= 3.50 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7477313981E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8618887624E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -171.78613510800724     

 >>>>>  Path run for ts 284 ...
 path> golden section + pushoff, energy, delta, step:     -171.910223861729       -0.124088753721850        0.199689437999062    
 Plus  side of path:                      50 steps. Energy=    -172.8777364       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -171.911531856601       -0.125396748594113       -0.199689437999062    
 Minus side of path:                      50 steps. Energy=    -172.8777364       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  1.0916         -171.7861351  1.0916         -172.8777364   1.815   1.136  32.251   1.178
        *NEW* (Placed in 438)                                   *NEW* (Placed in 439)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 176_S and 417_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.1276000000002284E-002
 Double-ended search iterations= 60 RMS= 0.0616 Dev= 4.62% S= 2.67 time= 0.01
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5107276455E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2501703833E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -168.93793312300986     

 >>>>>  Path run for ts 285 ...
 path> golden section + pushoff, energy, delta, step:     -168.964657633710       -0.267245106999496E-01    0.189164944008859    
 Plus  side of path:                      62 steps. Energy=    -168.9861074       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.977698146095       -0.397650230856073E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8519556151E-01
 Minus side of path:                      96 steps. Energy=    -170.3617423       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9861074 0.48174E-01     -168.9379331  1.4238         -170.3617423   2.188   1.116   2.330  16.306
        *NEW* (Placed in 440)                                   *NEW* (Placed in 441)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 441 minima and 285 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    105 steps with     15 missing connections, weight=     129.94    
 decide> The unconnected minima in the chain and their distances are:
    83        1.78   267   394        2.54   371   370        2.26   426   232        2.03   373   427        1.88    90   131        2.36   380   405        2.67   406   434        0.51   376   202        2.43   409   409        1.52   362   385        2.64   340   339        2.61   389   110        1.43   215   111        1.34    72    72        2.23   245 
 

 tryconnect> 60-iteration DNEB run for minima 83_F and 267_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0618000000000904E-002
 Double-ended search iterations= 60 RMS= 0.1725 Dev= 6.46% S= 3.07 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8172328617E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5779381633E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8369503507E-01
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=      0.19
 Energies:
  -167.66294214251468     

 >>>>>  Path run for ts 286 ...
 path> golden section + pushoff, energy, delta, step:     -167.687624472950       -0.246823304350130E-01    0.182276573261343    
 Plus  side of path:                     106 steps. Energy=    -168.3973000       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.693424256061       -0.304821135463840E-01   -0.191796067507641    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7259770816E-01
 Minus side of path:                     106 steps. Energy=    -169.9874326       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3973000 0.73436         -167.6629421  2.3245         -169.9874326   5.388   2.044   3.891   9.766
        *NEW* (Placed in 442)                                   *NEW* (Placed in 443)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 371_U and 394_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    2.8070999999997071E-002
 Double-ended search iterations= 100 RMS= 0.1510 Dev= 9.46% S= 6.44 time= 0.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.02367614844536     

 >>>>>  Path run for ts 287 ...
 path> golden section + pushoff, energy, delta, step:     -167.122632736913       -0.989565884679848E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -167.6001306       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.048111194098       -0.244350456528366E-01   -0.154485842005785    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4389072219E-01
 Minus side of path:                     173 steps. Energy=    -171.4736785       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6001306 0.57645         -167.0236761  4.4500         -171.4736785   7.190   2.390   2.162  17.576
        *NEW* (Placed in 444)                                   *NEW* (Placed in 445)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 370_U and 426_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.3690999999999462E-002
 Double-ended search iterations= 80 RMS= 0.1631 Dev= 7.78% S= 5.03 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -169.19218041413612     

 >>>>>  Path run for ts 288 ...
 path> golden section + pushoff, energy, delta, step:     -169.217960296217       -0.257798820804851E-01    0.197679438504966    
 Plus  side of path:                      78 steps. Energy=    -169.3163822       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.216272047878       -0.240916337415342E-01   -0.184907696759134    
 Minus side of path:                      80 steps. Energy=    -169.4392081       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3163822 0.12420         -169.1921804 0.24703         -169.4392081   1.666   1.087   3.026  12.557
        *NEW* (Placed in 446)                                   *NEW* (Placed in 447)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 232_U and 373_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.1544000000005781E-002
 Double-ended search iterations= 80 RMS= 0.0899 Dev= 8.72% S= 3.67 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4808496396E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6056273970E-01
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.15
 Energies:
  -170.06791565326151     
  -168.84505167213010     

 >>>>>  Path run for ts 289 ...
 path> golden section + pushoff, energy, delta, step:     -170.113115800975       -0.452001477131887E-01    0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -170.1806335       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.100376037089       -0.324603838279813E-01   -0.187154944513853    
 Minus side of path:                      69 steps. Energy=    -170.1472770       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1806335 0.11272         -170.0679157 0.79361E-01     -170.1472770   0.890   0.626   2.567  14.804
        *NEW* (Placed in 448)                                   *NEW* (Placed in 449)
 Connection established between members of the U set.

 >>>>>  Path run for ts 290 ...
 path> golden section + pushoff, energy, delta, step:     -168.862459908601       -0.174082364713684E-01    0.118417864503614    
 Plus  side of path:                      85 steps. Energy=    -169.2639570       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.897440155953       -0.523884838231083E-01   -0.199689437999062    
 Minus side of path:                     101 steps. Energy=    -169.5341400       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2639570 0.41891         -168.8450517 0.68909         -169.5341400   3.044   1.351   8.932   4.254
        Known (#373)                                            *NEW* (Placed in 450)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 90_U and 427_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.0036999999996965E-002
 Double-ended search iterations= 60 RMS= 0.0775 Dev= 10.17% S= 2.93 time= 0.01
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -168.45657571702765     

 >>>>>  Path run for ts 291 ...
 path> golden section + pushoff, energy, delta, step:     -168.491864109780       -0.352883927527614E-01    0.199689437999062    
 Plus  side of path:                      97 steps. Energy=    -169.4647141       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.458944140059       -0.236842303169738E-02   -0.773248882464469E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4500134894E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6437230393E-01
 Minus side of path:                     116 steps. Energy=    -168.6947211       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4647141  1.0081         -168.4565757 0.23815         -168.6947211   3.224   1.674   2.160  17.591
        *NEW* (Placed in 451)                                   Known (#128)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 131_U and 380_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.7662999999998874E-002
 Double-ended search iterations= 80 RMS= 0.2146 Dev= 10.30% S= 6.39 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.62823238062003     
 isnewts> transition state is the same as number      163 energy=     -167.6282323806
 tryconnect> Will not repeat search for TS      1 same as TS    163

 tryconnect> 100-iteration DNEB run for minima 405_U and 406_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.0712000000001183E-002
 Double-ended search iterations= 100 RMS= 0.1685 Dev= 8.77% S= 6.03 time= 0.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.62034970613692     

 >>>>>  Path run for ts 292 ...
 path> golden section + pushoff, energy, delta, step:     -167.672906780657       -0.525570745197399E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1828613172E-02
 Plus  side of path:                      78 steps. Energy=    -168.9121691       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.626908235956       -0.655852981944349E-02   -0.123296235756124    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4582212359E-01
 Minus side of path:                     102 steps. Energy=    -169.2374281       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9121691  1.2918         -167.6203497  1.6171         -169.2374281   2.541   1.428  15.108   2.515
        *NEW* (Placed in 452)                                   *NEW* (Placed in 453)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 376_U and 434_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6080000000046084E-003
 Double-ended search iterations= 40 RMS= 0.0082 Dev= 1.17% S= 0.54 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -169.24970028379349     

 >>>>>  Path run for ts 293 ...
 path> golden section + pushoff, energy, delta, step:     -169.272507525980       -0.228072421860475E-01    0.149460843267454    
 Plus  side of path:                      53 steps. Energy=    -169.2900306       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.258897622510       -0.919733871663198E-02   -0.102247247746667    
 Minus side of path:                      64 steps. Energy=    -169.3455272       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2900306 0.40330E-01     -169.2497003 0.95827E-01     -169.3455272   0.762   0.507  18.454   2.059
        Known (#434)                                            Known (#376)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 202_U and 409_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.7059000000001276E-002
 Double-ended search iterations= 80 RMS= 0.1118 Dev= 8.08% S= 3.78 time= 0.03
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1620077067E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3535917523E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2999429551E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5441171992E-01
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=      0.20
 Energies:
  -168.13144991499408     

 >>>>>  Path run for ts 294 ...
 path> golden section + pushoff, energy, delta, step:     -168.133821289718       -0.237137472345239E-02    0.937327532465745E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6420595699E-01
 Plus  side of path:                      88 steps. Energy=    -168.3475678       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.148107825900       -0.166579109061331E-01   -0.180650449511576    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4565808470E-01
 Minus side of path:                     103 steps. Energy=    -168.5165342       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3475678 0.21612         -168.1314499 0.38508         -168.5165342   2.245   1.082   3.997   9.506
        *NEW* (Placed in 454)                                   *NEW* (Placed in 455)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 362_U and 409_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.3996999999996262E-002
 Double-ended search iterations= 60 RMS= 0.2750 Dev= 16.38% S= 3.51 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4313206466E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6582544625E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -166.92847283393110     

 >>>>>  Path run for ts 295 ...
 path> golden section + pushoff, energy, delta, step:     -166.980350286471       -0.518774525400261E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1804797835E-01
 Plus  side of path:                     124 steps. Energy=    -168.5165342       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.962117653372       -0.336448194411503E-01   -0.178403201757552    
 Minus side of path:                      76 steps. Energy=    -166.9813785       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5165342  1.5881         -166.9284728 0.52906E-01     -166.9813785   3.219   1.368   7.178   5.294
        Known (#455)                                            *NEW* (Placed in 456)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 340_U and 385_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.6096000000000572E-002
 Double-ended search iterations= 100 RMS= 0.2315 Dev= 35.38% S= 7.79 time= 0.04
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -166.26056005036384     

 >>>>>  Path run for ts 296 ...
 path> golden section + pushoff, energy, delta, step:     -166.273635332378       -0.130752820143698E-01    0.159601461515975    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7934549342E-01
 Plus  side of path:                     109 steps. Energy=    -166.8538329       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.283726406290       -0.231663559258664E-01   -0.184523821014376    
 Minus side of path:                     113 steps. Energy=    -167.1899050       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8538329 0.59327         -166.2605601 0.92934         -167.1899050   4.057   1.765   7.129   5.331
        Known (#285)                                            *NEW* (Placed in 457)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 339_U and 389_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    3.3273999999998694E-002
 Double-ended search iterations= 100 RMS= 0.1137 Dev= 2.08% S= 6.43 time= 0.03
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1159521101E-01
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.13
 Energies:
  -168.03335417939741     

 >>>>>  Path run for ts 297 ...
 path> golden section + pushoff, energy, delta, step:     -168.075309476192       -0.419552967942138E-01    0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -168.4258019       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.056365639739       -0.230114603411096E-01   -0.192417191510427    
 Minus side of path:                     108 steps. Energy=    -169.5265556       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4258019 0.39245         -168.0333542  1.4932         -169.5265556   3.778   1.699   2.470  15.387
        *NEW* (Placed in 458)                                   *NEW* (Placed in 459)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 110_U and 215_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6779999999984057E-003
 Double-ended search iterations= 40 RMS= 0.0223 Dev= 2.12% S= 1.61 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.77781602701907     

 >>>>>  Path run for ts 298 ...
 path> golden section + pushoff, energy, delta, step:     -168.778309140286       -0.493113267339140E-03    0.760826402416523E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4473654929E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7563845883E-01
 Plus  side of path:                     133 steps. Energy=    -169.6968711       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.778151736115       -0.335709096219716E-03   -0.623058987352484E-01
 Minus side of path:                      73 steps. Energy=    -168.7784988       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6968711 0.91906         -168.7778160 0.68276E-03     -168.7784988   2.297   1.434   2.699  14.080
        Known (#215)                                            Known (#110)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 72_U and 111_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    6.3489999999930546E-003
 Double-ended search iterations= 40 RMS= 0.0796 Dev= 0.54% S= 1.66 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.72110912371571     

 >>>>>  Path run for ts 299 ...
 path> golden section + pushoff, energy, delta, step:     -167.811539347282       -0.904302235660452E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3633181451E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7353563676E-01
 Plus  side of path:                     115 steps. Energy=    -169.6639251       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.871114944267       -0.150005820551655       -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -168.0122456       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6639251  1.9428         -167.7211091 0.29114         -168.0122456   2.967   1.344   6.386   5.950
        Known (#111)                                            Known (#72)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 72_U and 245_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.5619999999996423E-002
 Double-ended search iterations= 80 RMS= 0.2265 Dev= 9.51% S= 5.01 time= 0.03
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.26832967676714     

 >>>>>  Path run for ts 300 ...
 path> golden section + pushoff, energy, delta, step:     -168.340310297374       -0.719806206069507E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -168.8854231       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.316667693769       -0.483380170018108E-01   -0.199689437999062    
 Minus side of path:                      83 steps. Energy=    -168.4656192       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8854231 0.61709         -168.2683297 0.19729         -168.4656192   2.084   1.080   5.578   6.813
        *NEW* (Placed in 460)                                   *NEW* (Placed in 461)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 461 minima and 300 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    106 steps with     13 missing connections, weight=     119.51    
 decide> The unconnected minima in the chain and their distances are:
    83        2.99   121   120        2.14   321   297        1.54   450   427        1.97   233   193        2.40   405   405        2.37   453   452        1.23   406   202        2.10   454   456        1.61   362   363        2.36   457   286        1.94   365   364        2.51   389    72        2.41   344 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 121_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.5378999999996950E-002
 Double-ended search iterations= 100 RMS= 0.2339 Dev= 12.09% S= 7.87 time= 0.05
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2095164472E-01
 Converged to TS (number of iterations):         11
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8373453081E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.21
 Energies:
  -166.49727018324316     
  -166.59527105869327     
 isnewts> transition state is the same as number      174 energy=     -166.4972701832
 tryconnect> Will not repeat search for TS      1 same as TS    174

 >>>>>  Path run for ts 301 ...
 path> golden section + pushoff, energy, delta, step:     -166.634171165119       -0.389001064261834E-01    0.174383202764384    
 Plus  side of path:                      94 steps. Energy=    -166.9635240       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.627353344797       -0.320822861033889E-01   -0.166873708012877    
 Minus side of path:                     103 steps. Energy=    -166.8900104       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9635240 0.36825         -166.5952711 0.29474         -166.8900104   3.214   1.407   3.442  11.042
        *NEW* (Placed in 462)                                   *NEW* (Placed in 463)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 120_U and 321_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.0814999999996928E-002
 Double-ended search iterations= 80 RMS= 0.0973 Dev= 21.31% S= 3.55 time= 0.03
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4739294403E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -164.80998414954291     

 >>>>>  Path run for ts 302 ...
 path> golden section + pushoff, energy, delta, step:     -164.829028189489       -0.190440399461238E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8376427451E-01
 Plus  side of path:                     127 steps. Energy=    -166.0794257       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -164.829849479085       -0.198653295419717E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4498611480E-01
 Minus side of path:                     133 steps. Energy=    -167.1901549       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.0794257  1.2694         -164.8099841  2.3802         -167.1901549   7.263   2.512   2.762  13.756
        *NEW* (Placed in 464)                                   *NEW* (Placed in 465)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair   297  450 are the same - checking distance ...
ncutils> D=     1.540681662    
ncutils> permdist=    F

 tryconnect> 60-iteration DNEB run for minima 297_U and 450_U using 3 images  (DNEB attempt #1)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.5796000000001698E-002
 Double-ended search iterations= 60 RMS= 0.4344 Dev= 23.24% S= 7.55 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          7
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8590475344E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5629282157E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5564324714E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.17
 Energies:
  -170.29835826733998     
  -169.88871084540264     

 >>>>>  Path run for ts 303 ...
 path> golden section + pushoff, energy, delta, step:     -170.367546272620       -0.691880052796421E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -170.7113083       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.307842746348       -0.948447900796623E-02   -0.898593817415262E-01
 Minus side of path:                      66 steps. Energy=    -170.3164626       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7113083 0.41295         -170.2983583 0.18104E-01     -170.3164626   1.297   0.906   5.170   7.351
        Known (#353)                                            *NEW* (Placed in 466)
 Connection established between members of the U set.

 >>>>>  Path run for ts 304 ...
 path> golden section + pushoff, energy, delta, step:     -169.928950899875       -0.402400544726333E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -170.4938315       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.928689998383       -0.399791529799813E-01   -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -170.2962773       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4938315 0.60512         -169.8887108 0.40757         -170.2962773   2.372   1.416   3.094  12.282
        *NEW* (Placed in 467)                                   Known (#299)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 233_U and 427_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.1150999999998135E-002
 Double-ended search iterations= 60 RMS= 0.0692 Dev= 5.34% S= 3.79 time= 0.01
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.51925614837864     
 isnewts> transition state is the same as number      141 energy=     -168.5192561484
 tryconnect> Will not repeat search for TS      1 same as TS    141

 tryconnect> 80-iteration DNEB run for minima 193_U and 405_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.4824000000000410E-002
 Double-ended search iterations= 80 RMS= 0.1011 Dev= 19.67% S= 3.89 time= 0.03
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.87820202135740     

 >>>>>  Path run for ts 305 ...
 path> golden section + pushoff, energy, delta, step:     -168.998064974238       -0.119862952881050        0.199689437999062    
 Plus  side of path:                      62 steps. Energy=    -169.3529198       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.930155621234       -0.519535998761569E-01   -0.193422191257408    
 Minus side of path:                      62 steps. Energy=    -168.9636136       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3529198 0.47472         -168.8782020 0.85412E-01     -168.9636136   0.889   0.671   7.629   4.981
        *NEW* (Placed in 468)                                   *NEW* (Placed in 469)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 405_U and 453_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.8420000000006098E-002
 Double-ended search iterations= 80 RMS= 0.2252 Dev= 11.62% S= 4.41 time= 0.02
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8250251450E-02
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -169.00732011155844     

 >>>>>  Path run for ts 306 ...
 path> golden section + pushoff, energy, delta, step:     -169.044950976768       -0.376308652100477E-01    0.199689437999062    
 Plus  side of path:                      82 steps. Energy=    -169.0955485       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.050211254889       -0.428911433304791E-01   -0.199689437999062    
 Minus side of path:                      69 steps. Energy=    -169.6355076       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0955485 0.88228E-01     -169.0073201 0.62819         -169.6355076   1.690   1.057   2.372  16.017
        *NEW* (Placed in 470)                                   *NEW* (Placed in 471)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 406_U and 452_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5349999999970692E-003
 Double-ended search iterations= 40 RMS= 0.0215 Dev= 2.49% S= 1.41 time= 0.00
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7472084001E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.53068685004914     

 >>>>>  Path run for ts 307 ...
 path> golden section + pushoff, energy, delta, step:     -167.550560213364       -0.198733633151562E-01    0.160990337008277    
 Plus  side of path:                      80 steps. Energy=    -167.6899982       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.576864253369       -0.461774033197173E-01   -0.199689437999062    
 Minus side of path:                      99 steps. Energy=    -168.5150513       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6899982 0.15931         -167.5306869 0.98436         -168.5150513   2.632   1.299   2.311  16.440
        Known (#406)                                            *NEW* (Placed in 472)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 202_U and 454_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    1.8651999999995894E-002
 Double-ended search iterations= 80 RMS= 0.0257 Dev= 2.15% S= 3.31 time= 0.02
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.48731735566955     
 isnewts> transition state is the same as number      282 energy=     -167.4873173557
 tryconnect> Will not repeat search for TS      1 same as TS    282

 tryconnect> 60-iteration DNEB run for minima 362_U and 456_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.2839999999997076E-002
 Double-ended search iterations= 60 RMS= 0.0878 Dev= 7.96% S= 2.63 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.15934445985246     
 isnewts> transition state is the same as number      248 energy=     -167.1593444599
 tryconnect> Will not repeat search for TS      1 same as TS    248

 tryconnect> 80-iteration DNEB run for minima 363_U and 457_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.8011000000001332E-002
 Double-ended search iterations= 80 RMS= 0.1591 Dev= 2.60% S= 5.10 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -165.26162492834814     

 >>>>>  Path run for ts 308 ...
 path> golden section + pushoff, energy, delta, step:     -165.287800914650       -0.261759863015243E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2848238870E-02
 Plus  side of path:                      93 steps. Energy=    -165.9560467       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.282190101866       -0.205651735174968E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2324862825E-01
 Minus side of path:                      99 steps. Energy=    -165.7611825       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.9560467 0.69442         -165.2616249 0.49956         -165.7611825   2.869   1.464   3.017  12.593
        *NEW* (Placed in 473)                                   *NEW* (Placed in 474)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 286_U and 365_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.1184000000000083E-002
 Double-ended search iterations= 60 RMS= 0.0621 Dev= 2.90% S= 2.89 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.32008305771123     
 isnewts> transition state is the same as number      236 energy=     -165.3200830577
 tryconnect> Will not repeat search for TS      1 same as TS    236

 tryconnect> 100-iteration DNEB run for minima 364_U and 389_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.4478000000000009E-002
 Double-ended search iterations= 100 RMS= 0.3597 Dev= 13.98% S= 6.25 time= 0.03
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          6
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4931935654E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.10
 Energies:
  -166.88339745608360     
  -164.53592860139599     
 isnewts> transition state is the same as number      283 energy=     -164.5359286014
 tryconnect> Will not repeat search for TS      2 same as TS    283

 >>>>>  Path run for ts 309 ...
 path> golden section + pushoff, energy, delta, step:     -166.923958004345       -0.405605482609985E-01    0.176393202263456    
 Plus  side of path:                      87 steps. Energy=    -167.4566777       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.918557292240       -0.351598361565948E-01   -0.198684438252295    
 Minus side of path:                      87 steps. Energy=    -169.5209567       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4566777 0.57328         -166.8833975  2.6376         -169.5209567   4.498   1.685   2.264  16.783
        *NEW* (Placed in 475)                                   Known (#388)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 72_U and 344_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.7683999999995592E-002
 Double-ended search iterations= 80 RMS= 0.3894 Dev= 13.80% S= 6.20 time= 0.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.38637200952311     

 >>>>>  Path run for ts 310 ...
 path> golden section + pushoff, energy, delta, step:     -167.521306445910       -0.134934436386942        0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -168.1660353       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.483634217603       -0.972622080794849E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -167.5647325       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1660353 0.77966         -167.3863720 0.17836         -167.5647325   1.489   0.990   2.808  13.533
        *NEW* (Placed in 476)                                   *NEW* (Placed in 477)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 477 minima and 310 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    104 steps with     13 missing connections, weight=     118.78    
 decide> The unconnected minima in the chain and their distances are:
    83        2.94   324   324        2.25   321   232        1.55   450   373        2.10    90   192        2.42   405   405        2.06   378   378        1.90   407   202        2.83   474   473        1.72   457   286        2.02   314   314        2.46   389    72        2.05   477   476        0.72   344 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 324_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.1452999999997076E-002
 Double-ended search iterations= 100 RMS= 0.1850 Dev= 18.28% S= 6.76 time= 0.04
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -166.36961196072025     

 >>>>>  Path run for ts 311 ...
 path> golden section + pushoff, energy, delta, step:     -166.421782677412       -0.521707166921317E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -166.8576417       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.419155007944       -0.495430472238922E-01   -0.199689437999062    
 Minus side of path:                     110 steps. Energy=    -168.3473915       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8576417 0.48803         -166.3696120  1.9778         -168.3473915   4.776   2.164   1.600  23.747
        *NEW* (Placed in 478)                                   Known (#268)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 321_U and 324_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.1209999999996398E-002
 Double-ended search iterations= 80 RMS= 0.1348 Dev= 9.28% S= 4.16 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.10
 Energies:
  -167.16231677709408     
  -166.52142425930313     

 >>>>>  Path run for ts 312 ...
 path> golden section + pushoff, energy, delta, step:     -167.198377969177       -0.360611920826841E-01    0.172135955010574    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4028512417E-01
 Plus  side of path:                     107 steps. Energy=    -167.4807201       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.244916711973       -0.825999348793403E-01   -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -168.6694617       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4807201 0.31840         -167.1623168  1.5071         -168.6694617   3.325   1.733   4.200   9.047
        Known (#321)                                            *NEW* (Placed in 479)
 Connection established between members of the U set.

 >>>>>  Path run for ts 313 ...
 path> golden section + pushoff, energy, delta, step:     -166.609743028035       -0.883187687317672E-01    0.194427191005646    
 Plus  side of path:                      79 steps. Energy=    -166.6533055       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.630689900450       -0.109265641147317       -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -167.4175129       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6533055 0.13188         -166.5214243 0.89609         -167.4175129   1.501   0.980   8.037   4.728
        *NEW* (Placed in 480)                                   *NEW* (Placed in 481)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 232_U and 450_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.0370999999999242E-002
 Double-ended search iterations= 60 RMS= 0.3726 Dev= 16.32% S= 3.42 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.52747072416162     

 >>>>>  Path run for ts 314 ...
 path> golden section + pushoff, energy, delta, step:     -168.596048175015       -0.685774508536952E-01    0.199689437999062    
 Plus  side of path:                     116 steps. Energy=    -170.2016489       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.565211939782       -0.377412156206560E-01   -0.199689437999062    
 Minus side of path:                      94 steps. Energy=    -168.8622760       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2016489  1.6742         -168.5274707 0.33481         -168.8622760   4.674   1.719   2.558  14.854
        *NEW* (Placed in 482)                                   Known (#232)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 90_U and 373_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.0842000000001804E-002
 Double-ended search iterations= 80 RMS= 0.0650 Dev= 7.01% S= 3.27 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          3
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -168.16493733572719     
  -167.55497358713666     
 isnewts> transition state is the same as number      230 energy=     -168.1649373357
 tryconnect> Will not repeat search for TS      1 same as TS    230
 isnewts> transition state is the same as number      277 energy=     -167.5549735871
 tryconnect> Will not repeat search for TS      2 same as TS    277

 tryconnect> 80-iteration DNEB run for minima 192_U and 405_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.7997999999998626E-002
 Double-ended search iterations= 80 RMS= 0.0944 Dev= 14.03% S= 4.62 time= 0.02
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.42211385193974     

 >>>>>  Path run for ts 315 ...
 path> golden section + pushoff, energy, delta, step:     -167.485430609888       -0.633167579485416E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5041325001E-01
 Plus  side of path:                      94 steps. Energy=    -168.6563116       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.458592200023       -0.364783480833921E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2591860768E-01
 Minus side of path:                     137 steps. Energy=    -170.1615725       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6563116  1.2342         -167.4221139  2.7395         -170.1615725   5.375   2.218   2.486  15.287
        *NEW* (Placed in 483)                                   *NEW* (Placed in 484)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 378_U and 405_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.2366000000003226E-002
 Double-ended search iterations= 80 RMS= 0.2916 Dev= 28.23% S= 5.12 time= 0.03
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -169.25466587508069     

 >>>>>  Path run for ts 316 ...
 path> golden section + pushoff, energy, delta, step:     -169.265367267841       -0.107013927602111E-01    0.115402865260851    
 Plus  side of path:                      66 steps. Energy=    -169.2843559       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.310910189867       -0.562443147865395E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8763460534E-01
 Minus side of path:                      74 steps. Energy=    -170.4717533       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2843559 0.29690E-01     -169.2546659  1.2171         -170.4717533   1.993   1.285   4.949   7.679
        *NEW* (Placed in 485)                                   Known (#377)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 378_U and 407_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.0141000000004396E-002
 Double-ended search iterations= 60 RMS= 0.2050 Dev= 8.28% S= 3.86 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.62034970613695     
 isnewts> transition state is the same as number      292 energy=     -167.6203497061
 tryconnect> Will not repeat search for TS      1 same as TS    292

 tryconnect> 100-iteration DNEB run for minima 202_U and 474_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    3.2092999999996152E-002
 Double-ended search iterations= 100 RMS= 0.2644 Dev= 9.30% S= 6.45 time= 0.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -164.72894147449094     

 >>>>>  Path run for ts 317 ...
 path> golden section + pushoff, energy, delta, step:     -164.877322679043       -0.148381204552408        0.199689437999062    
 Plus  side of path:                     115 steps. Energy=    -166.8420614       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -164.812932966170       -0.839914916789155E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4828395360E-01
 Minus side of path:                     105 steps. Energy=    -166.9566411       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8420614  2.1131         -164.7289415  2.2277         -166.9566411   4.558   1.951   5.429   7.000
        *NEW* (Placed in 486)                                   *NEW* (Placed in 487)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 457_U and 473_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.1276000000002284E-002
 Double-ended search iterations= 60 RMS= 0.0651 Dev= 23.40% S= 2.71 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.12579420130660     

 >>>>>  Path run for ts 318 ...
 path> golden section + pushoff, energy, delta, step:     -166.246616579644       -0.120822378337863        0.199689437999062    
 Plus  side of path:                     118 steps. Energy=    -167.6926052       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.222464783517       -0.966705822107770E-01   -0.199689437999062    
 Minus side of path:                      57 steps. Energy=    -166.4359055       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6926052  1.5668         -166.1257942 0.31011         -166.4359055   4.279   1.595   1.541  24.659
        Known (#286)                                            *NEW* (Placed in 488)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 286_U and 314_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.0117999999996528E-002
 Double-ended search iterations= 80 RMS= 0.0621 Dev= 10.74% S= 3.62 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2488999297E-02
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.12
 Energies:
  -166.38367509430904     
  -165.98951372468412     

 >>>>>  Path run for ts 319 ...
 path> golden section + pushoff, energy, delta, step:     -166.431134059651       -0.474589653416331E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3674461668E-01
 Plus  side of path:                      81 steps. Energy=    -167.8412899       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.458949610760       -0.752745164506905E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2404947755E-01
 Minus side of path:                     116 steps. Energy=    -169.5158725       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8412899  1.4576         -166.3836751  3.1322         -169.5158725   4.994   1.840   8.137   4.670
        *NEW* (Placed in 489)                                   *NEW* (Placed in 490)
 Connection established between members of the U set.

 >>>>>  Path run for ts 320 ...
 path> golden section + pushoff, energy, delta, step:     -166.052864065256       -0.633503405714464E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -166.5023099       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.045096626512       -0.555829018282452E-01   -0.199689437999062    
 Minus side of path:                     101 steps. Energy=    -168.0366737       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.5023099 0.51280         -165.9895137  2.0472         -168.0366737   4.322   1.813   2.904  13.083
        Known (#314)                                            *NEW* (Placed in 491)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 314_U and 389_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.9401000000002000E-002
 Double-ended search iterations= 80 RMS= 0.4324 Dev= 10.30% S= 4.70 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -166.93523362353463     

 >>>>>  Path run for ts 321 ...
 path> golden section + pushoff, energy, delta, step:     -167.005134182381       -0.699005588464559E-01    0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -167.6973874       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.949591618910       -0.143579953749793E-01   -0.130805730508540    
 Minus side of path:                      82 steps. Energy=    -167.4065217       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6973874 0.76215         -166.9352336 0.47129         -167.4065217   2.288   1.287   3.452  11.009
        *NEW* (Placed in 492)                                   *NEW* (Placed in 493)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 72_U and 477_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    1.8266000000004112E-002
 Double-ended search iterations= 80 RMS= 0.0829 Dev= 2.46% S= 4.87 time= 0.02
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -169.53599690043481     

 >>>>>  Path run for ts 322 ...
 path> golden section + pushoff, energy, delta, step:     -169.637473739713       -0.101476839278661        0.199689437999062    
 Plus  side of path:                      82 steps. Energy=    -170.3769345       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.614922718396       -0.789258179610783E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1990948318E-01
 Minus side of path:                     125 steps. Energy=    -170.0188120       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3769345 0.84094         -169.5359969 0.48282         -170.0188120   3.631   1.388   1.947  19.519
        *NEW* (Placed in 494)                                   *NEW* (Placed in 495)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 344_S and 476_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    7.9089999999979455E-003
 Double-ended search iterations= 40 RMS= 0.0141 Dev= 2.17% S= 0.80 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.95284886092173     

 >>>>>  Path run for ts 323 ...
 path> golden section + pushoff, energy, delta, step:     -167.984044493806       -0.311956328847316E-01    0.170125955515702    
 Plus  side of path:                      72 steps. Energy=    -168.0340105       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.994536132520       -0.416872715984482E-01   -0.175150954253685    
 Minus side of path:                      75 steps. Energy=    -168.0210774       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0340105 0.81162E-01     -167.9528489 0.68229E-01     -168.0210774   0.803   0.573   4.010   9.476
        Known (#344)                                            *NEW* (Placed in 496)
 Unconnected minimum 496 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 496 minima and 323 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    106 steps with     13 missing connections, weight=     108.43    
 decide> The unconnected minima in the chain and their distances are:
    83        2.76   480   481        1.52   321   231        1.58   450   372        2.16    90   192        2.21   430   431        2.60   453   452        1.31   407   202        1.87   360   360        2.47   474   473        0.88   488   286        1.65   491   491        2.47   389    72        2.36   496 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 480_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    3.8159000000000276E-002
 Double-ended search iterations= 100 RMS= 0.1760 Dev= 11.20% S= 6.93 time= 0.04
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -165.98506881963311     

 >>>>>  Path run for ts 324 ...
 path> golden section + pushoff, energy, delta, step:     -166.025204439166       -0.401356195324354E-01    0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -166.7218701       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.023480429681       -0.384116100480867E-01   -0.199689437999062    
 Minus side of path:                     117 steps. Energy=    -167.6001306       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7218701 0.73680         -165.9850688  1.6151         -167.6001306   4.669   1.693   7.192   5.284
        *NEW* (Placed in 497)                                   Known (#444)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 321_U and 481_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.0134000000000754E-002
 Double-ended search iterations= 60 RMS= 0.0609 Dev= 8.46% S= 1.93 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.20346023464541     

 >>>>>  Path run for ts 325 ...
 path> golden section + pushoff, energy, delta, step:     -166.333074796183       -0.129614561537977        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8875748521E-02
 Plus  side of path:                      96 steps. Energy=    -167.4175129       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.354407283014       -0.150947048368181       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3654072302E-02
 Minus side of path:                     120 steps. Energy=    -167.4807201       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4175129  1.2141         -166.2034602  1.2773         -167.4807201   3.111   1.516   3.705  10.256
        Known (#481)                                            Known (#321)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 231_U and 450_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.0167000000002702E-002
 Double-ended search iterations= 60 RMS= 0.1987 Dev= 11.28% S= 3.98 time= 0.01
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7115327684E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.14
 Energies:
  -169.53195439608129     

 >>>>>  Path run for ts 326 ...
 path> golden section + pushoff, energy, delta, step:     -169.534664983561       -0.271058747946995E-02    0.123917359758562    
 Plus  side of path:                     101 steps. Energy=    -169.7491915       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -169.532665713176       -0.711317095209552E-03   -0.750776404938940E-01
 Minus side of path:                      92 steps. Energy=    -169.8143540       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7491915 0.21724         -169.5319544 0.28240         -169.8143540   2.726   1.132   2.591  14.664
        *NEW* (Placed in 498)                                   *NEW* (Placed in 499)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 90_U and 372_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.0248999999999739E-002
 Double-ended search iterations= 80 RMS= 0.1148 Dev= 11.72% S= 3.91 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.85891316810711     

 >>>>>  Path run for ts 327 ...
 path> golden section + pushoff, energy, delta, step:     -167.939257616719       -0.803444486114131E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -169.1844691       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.923553871223       -0.646407031162539E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -168.6783762       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1844691  1.3256         -167.8589132 0.81946         -168.6783762   2.708   1.589   4.817   7.889
        *NEW* (Placed in 500)                                   *NEW* (Placed in 501)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 192_U and 430_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.2563999999995588E-002
 Double-ended search iterations= 80 RMS= 0.2160 Dev= 13.39% S= 4.37 time= 0.02
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3436112167E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7212650384E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6672365533E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5579488148E-01
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=      0.19
 Energies:
  -169.66673874199580     

 >>>>>  Path run for ts 328 ...
 path> golden section + pushoff, energy, delta, step:     -169.696251567552       -0.295128255562815E-01    0.189786068011859    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2595430361E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4748438974E-01
 Plus  side of path:                     153 steps. Energy=    -171.3573395       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -169.765207104807       -0.984683628115022E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -170.1428154       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3573395  1.6906         -169.6667387 0.47608         -170.1428154   4.064   1.872   4.852   7.832
        Known (#274)                                            *NEW* (Placed in 502)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 431_U and 453_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.0338000000000420E-002
 Double-ended search iterations= 100 RMS= 0.1855 Dev= 8.36% S= 5.77 time= 0.03
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -169.67548598799533     
  -169.00732011156023     
 isnewts> transition state is the same as number      306 energy=     -169.0073201116
 tryconnect> Will not repeat search for TS      2 same as TS    306

 >>>>>  Path run for ts 329 ...
 path> golden section + pushoff, energy, delta, step:     -169.785190252863       -0.109704264867730        0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -170.9516140       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.770296666705       -0.948106787099050E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -169.9991105       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9516140  1.2761         -169.6754860 0.32362         -169.9991105   2.740   1.615   2.634  14.427
        *NEW* (Placed in 503)                                   Known (#405)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 407_U and 452_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    7.2820000000035634E-003
 Double-ended search iterations= 40 RMS= 0.0244 Dev= 1.88% S= 1.52 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.57458580716471     

 >>>>>  Path run for ts 330 ...
 path> golden section + pushoff, energy, delta, step:     -167.622200947101       -0.476151399367097E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -168.9121691       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.587395702804       -0.128098956397764E-01   -0.140325224764014    
 Minus side of path:                      96 steps. Energy=    -167.6584517       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9121691  1.3376         -167.5745858 0.83866E-01     -167.6584517   2.687   1.307   2.635  14.421
        Known (#452)                                            Known (#407)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 202_U and 360_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.2436999999998477E-002
 Double-ended search iterations= 60 RMS= 0.0829 Dev= 10.70% S= 2.82 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6278958544E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -168.81587949736888     

 >>>>>  Path run for ts 331 ...
 path> golden section + pushoff, energy, delta, step:     -168.823857870432       -0.797837306328120E-02    0.143961348009348    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1542627962E-01
 Plus  side of path:                      68 steps. Energy=    -170.5663359       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.825724365563       -0.984486819453423E-02   -0.150849718760798    
 Minus side of path:                      59 steps. Energy=    -169.6891024       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.5663359  1.7505         -168.8158795 0.87322         -169.6891024   2.651   1.445   2.344  16.214
        *NEW* (Placed in 504)                                   *NEW* (Placed in 505)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 360_U and 474_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.8319000000003314E-002
 Double-ended search iterations= 80 RMS= 0.1748 Dev= 19.52% S= 4.68 time= 0.03
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -164.41733957420314     
  -165.25730579799981     

 >>>>>  Path run for ts 332 ...
 path> golden section + pushoff, energy, delta, step:     -164.425820549740       -0.848097553662797E-02    0.168499831765240    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2284076602E-01
 Plus  side of path:                     162 steps. Energy=    -165.3167323       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -164.423334318546       -0.599474434301328E-02   -0.149460843267454    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7361638932E-01
 Minus side of path:                     141 steps. Energy=    -166.8420614       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.3167323 0.89939         -164.4173396  2.4247         -166.8420614   6.263   2.514   3.408  11.151
        *NEW* (Placed in 506)                                   Known (#486)
 Connection established between members of the U set.

 >>>>>  Path run for ts 333 ...
 path> golden section + pushoff, energy, delta, step:     -165.322786825163       -0.654810271635426E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -165.7365839       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.358657380084       -0.101351582084163       -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -165.6472907       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.7365839 0.47928         -165.2573058 0.38998         -165.6472907   2.404   1.355   2.810  13.525
        *NEW* (Placed in 507)                                   *NEW* (Placed in 508)
 addnewmin> *** WARNING *** Distance between minima     0.281564 is less than tolerance but difference is outside tolerance
 addnewmin> Energies are     -165.7611825        -165.7365839    
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 473_U and 488_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.7449999999974466E-003
 Double-ended search iterations= 40 RMS= 0.0674 Dev= 1.66% S= 0.96 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.71859690919041     

 >>>>>  Path run for ts 334 ...
 path> golden section + pushoff, energy, delta, step:     -165.820942033823       -0.102345124632535        0.199689437999062    
 Plus  side of path:                      68 steps. Energy=    -166.4359055       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.819947659343       -0.101350750153046       -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -165.9560467       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4359055 0.71731         -165.7185969 0.23745         -165.9560467   1.364   0.878   4.999   7.601
        Known (#488)                                            Known (#473)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 286_U and 491_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    1.0807999999997264E-002
 Double-ended search iterations= 60 RMS= 0.0282 Dev= 1.42% S= 2.10 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.77143604338676     

 >>>>>  Path run for ts 335 ...
 path> golden section + pushoff, energy, delta, step:     -166.880740331989       -0.109304288602289        0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -167.2743381       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.902114350806       -0.130678307419146       -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -167.6926052       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2743381 0.50290         -166.7714360 0.92117         -167.6926052   2.002   1.270   5.600   6.785
        *NEW* (Placed in 509)                                   Known (#286)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 389_U and 491_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.1746000000000265E-002
 Double-ended search iterations= 80 RMS= 0.2885 Dev= 16.71% S= 6.62 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5734268132E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2387239309E-01
 Converged to TS (number of iterations):         31
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8313922666E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=      0.53
 Energies:
  -167.43854289395196     
  -167.12255531964689     

 >>>>>  Path run for ts 336 ...
 path> golden section + pushoff, energy, delta, step:     -167.474087948777       -0.355450548247802E-01    0.199689437999062    
 Plus  side of path:                      94 steps. Energy=    -168.3335330       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.452042577068       -0.134996831160663E-01   -0.157354213762942    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6392215534E-01
 Minus side of path:                     125 steps. Energy=    -168.6691770       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3335330 0.89499         -167.4385429  1.2306         -168.6691770   4.851   1.724   2.725  13.947
        *NEW* (Placed in 510)                                   *NEW* (Placed in 511)
 Connection established between members of the U set.

 >>>>>  Path run for ts 337 ...
 path> golden section + pushoff, energy, delta, step:     -167.123378708683       -0.823389035957689E-03    0.592908994903188E-01
 Plus  side of path:                      67 steps. Energy=    -167.1235542       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.137300489898       -0.147451702510466E-01   -0.196674438757985    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8628501904E-01
 Minus side of path:                      83 steps. Energy=    -167.9869110       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1235542 0.99886E-03     -167.1225553 0.86436         -167.9869110   1.332   0.758  20.756   1.831
        *NEW* (Placed in 512)                                   *NEW* (Placed in 513)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 72_U and 496_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.0912000000002706E-002
 Double-ended search iterations= 80 RMS= 0.1733 Dev= 13.00% S= 6.22 time= 0.02
 Following    1 images are candidates for TS:    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6499731493E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6467533144E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7773822566E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4144578592E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7679552329E-01
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=      0.20
 Energies:
  -167.72561789817550     

 >>>>>  Path run for ts 338 ...
 path> golden section + pushoff, energy, delta, step:     -167.815609461399       -0.899915632231796E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2897544940E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4062939872E-01
 Plus  side of path:                     228 steps. Energy=    -170.1282550       time=       0.04
 path> golden section - pushoff, energy, delta, step:     -167.862320680430       -0.136702782254616       -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -168.5936527       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1282550  2.4026         -167.7256179 0.86803         -168.5936527   7.401   2.408   3.142  12.094
        *NEW* (Placed in 514)                                   *NEW* (Placed in 515)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 515 minima and 338 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    113 steps with     12 missing connections, weight=     94.122    
 decide> The unconnected minima in the chain and their distances are:
   118        2.86   480   482        1.49   298   299        1.56   500   501        1.14    90   193        1.54   275   258        2.00   380   503        2.05   453   202        2.91   507   507        0.28   474   509        2.62   389   111        2.13   477   476        1.01   496 
 

 tryconnect> 100-iteration DNEB run for minima 118_F and 480_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.0431999999995583E-002
 Double-ended search iterations= 100 RMS= 0.3231 Dev= 15.79% S= 7.71 time= 0.04
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -166.01951545970618     

 >>>>>  Path run for ts 339 ...
 path> golden section + pushoff, energy, delta, step:     -166.058919085642       -0.394036259357620E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7025064359E-01
 Plus  side of path:                     117 steps. Energy=    -167.3354166       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.043546603108       -0.240311434017144E-01   -0.199689437999062    
 Minus side of path:                      87 steps. Energy=    -166.2350526       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3354166  1.3159         -166.0195155 0.21554         -166.2350526   3.063   1.178   2.863  13.272
        *NEW* (Placed in 516)                                   *NEW* (Placed in 517)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 298_U and 482_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.7160000000019409E-003
 Double-ended search iterations= 40 RMS= 0.0607 Dev= 1.27% S= 1.74 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -169.44132090194128     

 >>>>>  Path run for ts 340 ...
 path> golden section + pushoff, energy, delta, step:     -169.500479424852       -0.591585229108489E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7654366275E-01
 Plus  side of path:                     106 steps. Energy=    -169.8143540       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.468298371969       -0.269774700273331E-01   -0.166489832268334    
 Minus side of path:                      85 steps. Energy=    -169.7789905       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8143540 0.37303         -169.4413209 0.33767         -169.7789905   2.434   1.188   1.994  19.062
        *NEW* (Placed in 518)                                   Known (#298)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 299_U and 500_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.0375000000003354E-002
 Double-ended search iterations= 60 RMS= 0.0551 Dev= 2.89% S= 2.23 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.93139488043687     

 >>>>>  Path run for ts 341 ...
 path> golden section + pushoff, energy, delta, step:     -168.942062033941       -0.106671535043859E-01    0.128558482751788    
 Plus  side of path:                      90 steps. Energy=    -168.9598682       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.003038466060       -0.716435856231783E-01   -0.199689437999062    
 Minus side of path:                     105 steps. Energy=    -169.6021442       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9598682 0.28473E-01     -168.9313949 0.67075         -169.6021442   2.626   1.290   3.039  12.503
        *NEW* (Placed in 519)                                   *NEW* (Placed in 520)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 90_U and 501_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.8839999999970019E-003
 Double-ended search iterations= 40 RMS= 0.1237 Dev= 2.63% S= 1.53 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.13916489728362     
 isnewts> transition state is the same as number       74 energy=     -168.1391648973
 tryconnect> Will not repeat search for TS      1 same as TS     74

 tryconnect> 60-iteration DNEB run for minima 193_U and 275_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.1994999999998868E-002
 Double-ended search iterations= 60 RMS= 0.0587 Dev= 9.01% S= 2.23 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.82441910602819     

 >>>>>  Path run for ts 342 ...
 path> golden section + pushoff, energy, delta, step:     -168.968804289353       -0.144385183324943        0.199689437999062    
 Plus  side of path:                     107 steps. Energy=    -171.3999554       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.968622688516       -0.144203582487336       -0.199689437999062    
 Minus side of path:                      52 steps. Energy=    -170.1994896       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3999554  2.5755         -168.8244191  1.3751         -170.1994896   5.097   1.914   4.287   8.863
        *NEW* (Placed in 521)                                   Known (#193)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 258_U and 380_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.7842999999999165E-002
 Double-ended search iterations= 80 RMS= 0.1633 Dev= 6.89% S= 5.37 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.63379378056013     

 >>>>>  Path run for ts 343 ...
 path> golden section + pushoff, energy, delta, step:     -168.674607420787       -0.408136402265598E-01    0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -169.9398156       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.665362545064       -0.315687645038452E-01   -0.196437190499742    
 Minus side of path:                     105 steps. Energy=    -170.2881138       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9398156  1.3060         -168.6337938  1.6543         -170.2881138   4.643   1.819   2.672  14.221
        *NEW* (Placed in 522)                                   Known (#358)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 453_U and 503_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.2312999999994929E-002
 Double-ended search iterations= 80 RMS= 0.0771 Dev= 9.61% S= 3.18 time= 0.03
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -169.00732011155952     
 isnewts> transition state is the same as number      306 energy=     -169.0073201116
 tryconnect> Will not repeat search for TS      1 same as TS    306

 tryconnect> 100-iteration DNEB run for minima 202_U and 507_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    3.0990000000002738E-002
 Double-ended search iterations= 100 RMS= 0.3075 Dev= 13.99% S= 7.05 time= 0.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -163.54864594989931     

 >>>>>  Path run for ts 344 ...
 path> golden section + pushoff, energy, delta, step:     -163.620449999769       -0.718040498693142E-01    0.199689437999062    
 Plus  side of path:                     129 steps. Energy=    -165.6472907       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -163.606147095450       -0.575011455507024E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8362503890E-01
 Minus side of path:                     117 steps. Energy=    -167.9134956       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.6472907  2.0986         -163.5486459  4.3648         -167.9134956   7.439   2.557   2.311  16.442
        Known (#508)                                            *NEW* (Placed in 523)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 474_U and 507_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8130915113    
 Time to go through NEB:    4.1909999999987235E-003
 Double-ended search iterations= 37 RMS= 0.0009 Dev= 0.22% S= 0.28 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.73482325231524     

 >>>>>  Path run for ts 345 ...
 path> golden section + pushoff, energy, delta, step:     -165.736220744631       -0.139749231578890E-02    0.704365174964689E-01
 Plus  side of path:                      66 steps. Energy=    -165.7365839       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.752300328806       -0.174770764907350E-01   -0.167878707762802    
 Minus side of path:                      65 steps. Energy=    -165.7611825       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.7365839 0.17607E-02     -165.7348233 0.26359E-01     -165.7611825   0.326   0.282   4.092   9.287
        Known (#507)                                            Known (#474)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 389_U and 509_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    3.4483999999999071E-002
 Double-ended search iterations= 100 RMS= 0.1654 Dev= 12.52% S= 7.01 time= 0.03
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8355208085E-02
 Converged to TS (number of iterations):         12
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5665032946E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.22
 Energies:
  -169.15798966734135     
  -166.43864953155804     

 >>>>>  Path run for ts 346 ...
 path> golden section + pushoff, energy, delta, step:     -169.162687921965       -0.469825462349149E-02    0.128795731009468    
 Plus  side of path:                      85 steps. Energy=    -169.4396585       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.162839202756       -0.484953541430855E-02   -0.119660112508623    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7787869655E-01
 Minus side of path:                      88 steps. Energy=    -169.3053517       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4396585 0.28167         -169.1579897 0.14736         -169.3053517   1.755   1.002   4.070   9.336
        *NEW* (Placed in 524)                                   *NEW* (Placed in 525)
 Connection established between members of the U set.

 >>>>>  Path run for ts 347 ...
 path> golden section + pushoff, energy, delta, step:     -166.468889702105       -0.302401705470174E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8640817201E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8508971456E-01
 Plus  side of path:                     185 steps. Energy=    -168.1634404       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.453663158306       -0.150136267476455E-01   -0.190169943756402    
 Minus side of path:                      79 steps. Energy=    -166.5023099       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1634404  1.7248         -166.4386495 0.63660E-01     -166.5023099   4.776   1.413   2.804  13.550
        *NEW* (Placed in 526)                                   Known (#314)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 111_U and 477_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.4643000000004633E-002
 Double-ended search iterations= 80 RMS= 0.0760 Dev= 11.48% S= 3.78 time= 0.02
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5278549357E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -168.57012111494211     

 >>>>>  Path run for ts 348 ...
 path> golden section + pushoff, energy, delta, step:     -168.652979865641       -0.828587506991596E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2808375551E-02
 Plus  side of path:                      74 steps. Energy=    -170.5197826       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.607096669287       -0.369755543446502E-01   -0.166873708012877    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7780007306E-01
 Minus side of path:                     120 steps. Energy=    -169.6639251       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.5197826  1.9497         -168.5701211  1.0938         -169.6639251   4.059   1.846   2.082  18.250
        *NEW* (Placed in 527)                                   Known (#111)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 476_U and 496_S using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5160000000024070E-003
 Double-ended search iterations= 40 RMS= 0.0332 Dev= 3.08% S= 1.14 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.96941308212928     

 >>>>>  Path run for ts 349 ...
 path> golden section + pushoff, energy, delta, step:     -168.029889993181       -0.604769110518077E-01    0.184907696759134    
 Plus  side of path:                      81 steps. Energy=    -168.0671020       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.037470933281       -0.680578511512522E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8655306002E-03
 Minus side of path:                     125 steps. Energy=    -168.1660353       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0671020 0.97689E-01     -167.9694131 0.19662         -168.1660353   1.589   0.870   2.849  13.340
        *NEW* (Placed in 528)                                   Known (#476)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 528 minima and 349 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    115 steps with     12 missing connections, weight=     90.440    
 decide> The unconnected minima in the chain and their distances are:
    83        2.93   481   482        0.50   518   299        2.32    90   192        2.24   431   431        1.14   379   503        1.41   404   403        1.02   377   378        1.25   453   202        2.51   523   509        0.86   489   489        2.50   389   527        2.32   245 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 481_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.1784000000001811E-002
 Double-ended search iterations= 100 RMS= 0.1554 Dev= 8.50% S= 7.29 time= 0.03
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):          4
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2109486690E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -165.98506881963223     
  -167.46539180745705     
 isnewts> transition state is the same as number      324 energy=     -165.9850688196
 tryconnect> Will not repeat search for TS      1 same as TS    324

 >>>>>  Path run for ts 350 ...
 path> golden section + pushoff, energy, delta, step:     -167.567720654012       -0.102328846555423        0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -168.3732370       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.538895970623       -0.735041631659783E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -167.8528731       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3732370 0.90785         -167.4653918 0.38748         -167.8528731   2.328   1.270   4.814   7.893
        *NEW* (Placed in 529)                                   *NEW* (Placed in 530)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 482_U and 518_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5440000000027680E-003
 Double-ended search iterations= 40 RMS= 0.0054 Dev= 2.08% S= 0.53 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -169.81345237138956     

 >>>>>  Path run for ts 351 ...
 path> golden section + pushoff, energy, delta, step:     -169.814111288724       -0.658917334760645E-03    0.446557857339638E-01
 Plus  side of path:                      65 steps. Energy=    -169.8143540       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.871453099019       -0.580007276290075E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -170.2016489       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8143540 0.90160E-03     -169.8134524 0.38820         -170.2016489   0.780   0.496  22.200   1.712
        Known (#518)                                            Known (#482)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 90_U and 299_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.7593999999995447E-002
 Double-ended search iterations= 80 RMS= 0.0935 Dev= 6.68% S= 3.53 time= 0.02
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.19282418872695     

 >>>>>  Path run for ts 352 ...
 path> golden section + pushoff, energy, delta, step:     -168.215904019151       -0.230798304238249E-01    0.127937358749217    
 Plus  side of path:                      68 steps. Energy=    -168.2241298       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.270415417485       -0.775912287581946E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -168.6947211       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2241298 0.31306E-01     -168.1928242 0.50190         -168.6947211   1.118   0.764   8.068   4.710
        *NEW* (Placed in 531)                                   Known (#128)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 192_U and 431_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.8059999999998411E-002
 Double-ended search iterations= 80 RMS= 0.2047 Dev= 6.12% S= 4.64 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.9087449626E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7841677020E-01
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.15
 Energies:
  -168.98289573327105     
  -168.20523389484919     
 isnewts> transition state is the same as number      178 energy=     -168.9828957333
 tryconnect> Will not repeat search for TS      1 same as TS    178

 >>>>>  Path run for ts 353 ...
 path> golden section + pushoff, energy, delta, step:     -168.243649798120       -0.384159032710158E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -168.6673225       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.232634516591       -0.274006217416627E-01   -0.191412191762883    
 Minus side of path:                      93 steps. Energy=    -168.3063242       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6673225 0.46209         -168.2052339 0.10109         -168.3063242   2.304   1.322   2.033  18.693
        *NEW* (Placed in 532)                                   *NEW* (Placed in 533)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 379_U and 431_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    6.1529999999976326E-003
 Double-ended search iterations= 40 RMS= 0.0307 Dev= 2.72% S= 1.31 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4933366322E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5429530171E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2482113088E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3420050804E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2348324108E-01
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=      0.26
 Energies:
  -167.91368855151546     

 >>>>>  Path run for ts 354 ...
 path> golden section + pushoff, energy, delta, step:     -167.967827538736       -0.541389872209379E-01    0.172135955010360    
 Plus  side of path:                     101 steps. Energy=    -168.1247505       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.033929328095       -0.120240776579379       -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -169.6646822       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1247505 0.21106         -167.9136886  1.7510         -169.6646822   3.513   1.497   4.404   8.629
        *NEW* (Placed in 534)                                   *NEW* (Placed in 535)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 404_U and 503_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.9729999999996721E-003
 Double-ended search iterations= 40 RMS= 0.0583 Dev= 5.36% S= 1.80 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -169.05172777360201     

 >>>>>  Path run for ts 355 ...
 path> golden section + pushoff, energy, delta, step:     -169.145831833272       -0.941040596702862E-01    0.199689437999062    
 Plus  side of path:                     105 steps. Energy=    -170.9516140       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -169.140616371354       -0.888885977521454E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5000429067E-01
 Minus side of path:                     129 steps. Energy=    -170.8981262       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9516140  1.8999         -169.0517278  1.8464         -170.8981262   6.469   2.020   2.229  17.044
        Known (#503)                                            Known (#403)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 377_U and 403_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6419999999969264E-003
 Double-ended search iterations= 40 RMS= 0.0140 Dev= 1.31% S= 1.08 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -169.60126334965645     

 >>>>>  Path run for ts 356 ...
 path> golden section + pushoff, energy, delta, step:     -169.847875307333       -0.246611957677004        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2373765124E-01
 Plus  side of path:                      55 steps. Energy=    -170.8981262       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.794376606407       -0.193113256750877       -0.199689437999062    
 Minus side of path:                      53 steps. Energy=    -170.4717533       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.8981262  1.2969         -169.6012633 0.87049         -170.4717533   1.377   1.020  30.783   1.234
        Known (#403)                                            Known (#377)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 378_U and 453_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.1640000000006125E-003
 Double-ended search iterations= 40 RMS= 0.1253 Dev= 4.35% S= 1.52 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.48288491258859     

 >>>>>  Path run for ts 357 ...
 path> golden section + pushoff, energy, delta, step:     -168.518611031734       -0.357261191453233E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -169.3056995       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.513542679256       -0.306577666670478E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -168.5755270       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3056995 0.82281         -168.4828849 0.92642E-01     -168.5755270   2.579   1.280   2.021  18.801
        *NEW* (Placed in 536)                                   Known (#378)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 202_U and 523_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.1616000000004760E-002
 Double-ended search iterations= 100 RMS= 0.0528 Dev= 2.08% S= 4.45 time= 0.04
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6129471083E-01
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -166.63523710186874     
  -164.80917937818856     

 >>>>>  Path run for ts 358 ...
 path> golden section + pushoff, energy, delta, step:     -166.791931401235       -0.156694299366421        0.199689437999062    
 Plus  side of path:                      56 steps. Energy=    -167.6599008       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.797929636371       -0.162692534502071       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3339422800E-01
 Minus side of path:                      62 steps. Energy=    -169.2407813       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6599008  1.0247         -166.6352371  2.6055         -169.2407813   1.814   1.251  31.095   1.222
        *NEW* (Placed in 537)                                   Known (#382)
 Connection established between members of the U set.

 >>>>>  Path run for ts 359 ...
 path> golden section + pushoff, energy, delta, step:     -164.978579596860       -0.169400218671598        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1359380976E-03
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8643029781E-01
 Plus  side of path:                      93 steps. Energy=    -167.9134956       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -164.990737083218       -0.181557705029888       -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -166.5807629       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9134956  3.1043         -164.8091794  1.7716         -166.5807629   4.171   1.981   3.447  11.023
        Known (#523)                                            *NEW* (Placed in 538)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 489_U and 509_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    4.7080000000008226E-003
 Double-ended search iterations= 40 RMS= 0.1270 Dev= 7.22% S= 1.08 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7761991216E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5744159264E-02
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.24141677155353     

 >>>>>  Path run for ts 360 ...
 path> golden section + pushoff, energy, delta, step:     -167.286552780452       -0.451360088989645E-01    0.195432190752761    
 Plus  side of path:                      70 steps. Energy=    -167.3672819       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.253031687086       -0.116149155323058E-01   -0.112150617753826    
 Minus side of path:                      73 steps. Energy=    -167.2743381       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3672819 0.12587         -167.2414168 0.32921E-01     -167.2743381   0.847   0.581   2.478  15.334
        *NEW* (Placed in 539)                                   Known (#509)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 389_U and 489_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.6162000000002479E-002
 Double-ended search iterations= 100 RMS= 0.1286 Dev= 11.52% S= 5.38 time= 0.05
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3291474077E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3439874827E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -166.18567883547468     

 >>>>>  Path run for ts 361 ...
 path> golden section + pushoff, energy, delta, step:     -166.250319152612       -0.646403171369911E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -166.4652888       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.196004059290       -0.103252238153289E-01   -0.104641123003311    
 Minus side of path:                      60 steps. Energy=    -166.2008720       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4652888 0.27961         -166.1856788 0.15193E-01     -166.2008720   0.805   0.575   5.702   6.664
        *NEW* (Placed in 540)                                   Known (#365)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 245_S and 527_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.5204999999999700E-002
 Double-ended search iterations= 80 RMS= 0.1751 Dev= 20.03% S= 5.19 time= 0.03
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          7
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4082768878E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -168.40295107812014     
  -169.14864007938712     

 >>>>>  Path run for ts 362 ...
 path> golden section + pushoff, energy, delta, step:     -168.467980868408       -0.650297902876105E-01    0.199689437999062    
 Plus  side of path:                     104 steps. Energy=    -168.7489722       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.417651470632       -0.147003925113722E-01   -0.132815730002851    
 Minus side of path:                      69 steps. Energy=    -168.4272388       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7489722 0.34602         -168.4029511 0.24288E-01     -168.4272388   1.930   0.865   3.889   9.772
        *NEW* (Placed in 541)                                   *NEW* (Placed in 542)
 Connection established between members of the U set.

 >>>>>  Path run for ts 363 ...
 path> golden section + pushoff, energy, delta, step:     -169.203201933084       -0.545618536968959E-01    0.199689437999062    
 Plus  side of path:                      66 steps. Energy=    -169.2564403       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.244457990595       -0.958179112076891E-01   -0.199689437999062    
 Minus side of path:                      99 steps. Energy=    -170.1681437       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2564403 0.10780         -169.1486401  1.0195         -170.1681437   2.526   1.339   2.461  15.440
        *NEW* (Placed in 543)                                   *NEW* (Placed in 544)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 544 minima and 363 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    122 steps with     11 missing connections, weight=     70.114    
 decide> The unconnected minima in the chain and their distances are:
   118        3.00   481   299        1.64   229   531        1.09    90   192        2.08   533   532        1.08   405   536        0.46   453   202        1.50   538   509        0.85   491   526        2.52   389   527        1.32   543   543        1.83   245 
 

 tryconnect> 120-iteration DNEB run for minima 118_F and 481_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    4.1097000000000605E-002
 Double-ended search iterations= 120 RMS= 0.1848 Dev= 10.13% S= 8.39 time= 0.04
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -166.39659113362646     
  -166.65209733520047     

 >>>>>  Path run for ts 364 ...
 path> golden section + pushoff, energy, delta, step:     -166.409106642507       -0.125155088805116E-01    0.136067977503989    
 Plus  side of path:                     137 steps. Energy=    -168.2336360       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.464203821862       -0.676126882350729E-01   -0.199689437999062    
 Minus side of path:                     119 steps. Energy=    -168.6432923       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2336360  1.8370         -166.3965911  2.2467         -168.6432923   8.450   2.548   2.078  18.284
        *NEW* (Placed in 545)                                   *NEW* (Placed in 546)
 Connection established between members of the U set.

 >>>>>  Path run for ts 365 ...
 path> golden section + pushoff, energy, delta, step:     -166.653012761076       -0.915425875234632E-03    0.580486514853095E-01
 Plus  side of path:                      71 steps. Energy=    -166.6533055       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.699975678412       -0.478783432111811E-01   -0.199689437999062    
 Minus side of path:                      91 steps. Energy=    -167.8528731       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6533055 0.12082E-02     -166.6520973  1.2008         -167.8528731   1.756   0.902   3.267  11.632
        Known (#480)                                            Known (#530)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 229_U and 299_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    9.9909999999994170E-003
 Double-ended search iterations= 60 RMS= 0.0401 Dev= 2.71% S= 2.34 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.68832846670722     

 >>>>>  Path run for ts 366 ...
 path> golden section + pushoff, energy, delta, step:     -168.753227084288       -0.648986175810080E-01    0.193422191257408    
 Plus  side of path:                     111 steps. Energy=    -170.2942568       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.724753221574       -0.364247548664594E-01   -0.178019326013009    
 Minus side of path:                      76 steps. Energy=    -168.9924810       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2942568  1.6059         -168.6883285 0.30415         -168.9924810   3.756   1.561   4.374   8.687
        *NEW* (Placed in 547)                                   Known (#229)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 90_U and 531_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    5.0039999999995644E-003
 Double-ended search iterations= 40 RMS= 0.0309 Dev= 2.96% S= 1.29 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.19282418872896     
 isnewts> transition state is the same as number      352 energy=     -168.1928241887
 tryconnect> Will not repeat search for TS      1 same as TS    352

 tryconnect> 80-iteration DNEB run for minima 192_U and 533_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.7999000000003207E-002
 Double-ended search iterations= 80 RMS= 0.1978 Dev= 13.55% S= 4.36 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):         11
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3422824398E-02
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.18
 Energies:
  -168.02399515166741     
  -168.27109697975848     
 isnewts> transition state is the same as number      278 energy=     -168.0239951517
 tryconnect> Will not repeat search for TS      1 same as TS    278

 >>>>>  Path run for ts 367 ...
 path> golden section + pushoff, energy, delta, step:     -168.362457255275       -0.913602755168483E-01    0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -170.7052931       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.344888218048       -0.737912382898571E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8739718809E-01
 Minus side of path:                     145 steps. Energy=    -170.2881138       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7052931  2.4342         -168.2710970  2.0170         -170.2881138   5.375   2.293   2.113  17.985
        *NEW* (Placed in 548)                                   Known (#358)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 405_U and 532_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    5.0519999999991683E-003
 Double-ended search iterations= 40 RMS= 0.4447 Dev= 4.78% S= 1.47 time= 0.01
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6041623041E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3046453152E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -169.67548598799573     
 isnewts> transition state is the same as number      329 energy=     -169.6754859880
 tryconnect> Will not repeat search for TS      1 same as TS    329

 tryconnect> 40-iteration DNEB run for minima 453_U and 536_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5029999999997017E-003
 Double-ended search iterations= 40 RMS= 0.0045 Dev= 1.17% S= 0.49 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -169.22082566014583     

 >>>>>  Path run for ts 368 ...
 path> golden section + pushoff, energy, delta, step:     -169.234630088695       -0.138044285496335E-01    0.134441853754652    
 Plus  side of path:                      69 steps. Energy=    -169.3056995       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.230406114896       -0.958045475005065E-02   -0.125306235250649    
 Minus side of path:                      67 steps. Energy=    -169.2374281       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3056995 0.84874E-01     -169.2208257 0.16602E-01     -169.2374281   0.693   0.459   8.628   4.404
        Known (#536)                                            Known (#453)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 202_U and 538_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    5.5130000000005452E-003
 Double-ended search iterations= 40 RMS= 0.1384 Dev= 20.12% S= 2.06 time= 0.01
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6421719686E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6095941280E-01
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.17
 Energies:
  -168.02394106143930     

 >>>>>  Path run for ts 369 ...
 path> golden section + pushoff, energy, delta, step:     -168.075596438223       -0.516553767832306E-01    0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -168.3443477       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.081819518158       -0.578784567188393E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -168.2099010       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3443477 0.32041         -168.0239411 0.18596         -168.2099010   1.836   0.980   2.802  13.562
        *NEW* (Placed in 549)                                   *NEW* (Placed in 550)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 491_U and 509_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5489999999972497E-003
 Double-ended search iterations= 40 RMS= 0.0305 Dev= 2.70% S= 0.94 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5558840288E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.57052197789076     

 >>>>>  Path run for ts 370 ...
 path> golden section + pushoff, energy, delta, step:     -167.595601221024       -0.250792431334332E-01    0.155344214266036    
 Plus  side of path:                      85 steps. Energy=    -167.8677830       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.672282361682       -0.101760383791174       -0.199689437999062    
 Minus side of path:                      65 steps. Energy=    -168.0366737       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8677830 0.29726         -167.5705220 0.46615         -168.0366737   1.756   1.075   2.274  16.713
        *NEW* (Placed in 551)                                   Known (#491)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 389_U and 526_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    3.8982999999994661E-002
 Double-ended search iterations= 100 RMS= 0.2174 Dev= 18.66% S= 6.13 time= 0.04
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4025125246E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2995132587E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2358988836E-01
 Converged to TS (number of iterations):         16
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6900336944E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=      0.26
 Energies:
  -167.97986636752893     
  -167.66297363231939     

 >>>>>  Path run for ts 371 ...
 path> golden section + pushoff, energy, delta, step:     -168.008755843282       -0.288894757530329E-01    0.178403201757552    
 Plus  side of path:                      61 steps. Energy=    -168.0689122       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.029270732686       -0.494043651568461E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -168.0967346       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0689122 0.89046E-01     -167.9798664 0.11687         -168.0967346   0.785   0.621   6.817   5.574
        *NEW* (Placed in 552)                                   *NEW* (Placed in 553)
 Connection established between members of the U set.

 >>>>>  Path run for ts 372 ...
 path> golden section + pushoff, energy, delta, step:     -167.715013407001       -0.520397746820436E-01    0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -168.0097641       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.669956961501       -0.698332918111078E-02   -0.117028989010833    
 Minus side of path:                      74 steps. Energy=    -167.7778510       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0097641 0.34679         -167.6629736 0.11488         -167.7778510   1.526   1.035   4.390   8.657
        *NEW* (Placed in 554)                                   *NEW* (Placed in 555)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 527_U and 543_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.1309999999986644E-003
 Double-ended search iterations= 40 RMS= 0.1684 Dev= 1.59% S= 1.58 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.81900806853770     

 >>>>>  Path run for ts 373 ...
 path> golden section + pushoff, energy, delta, step:     -168.932451703725       -0.113443635187082        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7450321500E-01
 Plus  side of path:                      72 steps. Energy=    -169.2564403       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.953646953471       -0.134638884933764       -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -169.8671205       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2564403 0.43743         -168.8190081  1.0481         -169.8671205   1.981   1.103   2.465  15.413
        Known (#543)                                            *NEW* (Placed in 556)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 245_S and 543_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.0832999999998094E-002
 Double-ended search iterations= 60 RMS= 0.5132 Dev= 2.40% S= 3.32 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8934437097E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.73284914682841     

 >>>>>  Path run for ts 374 ...
 path> golden section + pushoff, energy, delta, step:     -168.766829548657       -0.339804018282450E-01    0.161374212752820    
 Plus  side of path:                      86 steps. Energy=    -169.1489944       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.767585293778       -0.347361469493705E-01   -0.168262583507560    
 Minus side of path:                      76 steps. Energy=    -169.2564403       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1489944 0.41615         -168.7328491 0.52359         -169.2564403   2.033   1.158   4.251   8.940
        *NEW* (Placed in 557)                                   Known (#543)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 557 minima and 374 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    129 steps with     10 missing connections, weight=     72.155    
 decide> The unconnected minima in the chain and their distances are:
    83        2.88   530   299        0.70   547   531        1.55   233   193        2.15   483   483        1.38   405   202        0.99   381   537        1.14   538   539        2.75   389    72        2.24   476   528        0.36   496 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 530_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.9858000000004381E-002
 Double-ended search iterations= 100 RMS= 0.1977 Dev= 8.62% S= 7.20 time= 0.03
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4412554224E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8748909126E-01
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.13
 Energies:
  -166.76248833601616     

 >>>>>  Path run for ts 375 ...
 path> golden section + pushoff, energy, delta, step:     -166.778938002189       -0.164496661729459E-01    0.168883707510131    
 Plus  side of path:                      70 steps. Energy=    -166.8432186       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.773809542863       -0.113212068464179E-01   -0.154723090263465    
 Minus side of path:                      91 steps. Energy=    -166.9799718       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8432186 0.80730E-01     -166.7624883 0.21748         -166.9799718   1.781   1.078   1.748  21.742
        *NEW* (Placed in 558)                                   *NEW* (Placed in 559)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 299_U and 547_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5390000000011810E-003
 Double-ended search iterations= 40 RMS= 0.0233 Dev= 1.36% S= 0.76 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -170.23788303299244     

 >>>>>  Path run for ts 376 ...
 path> golden section + pushoff, energy, delta, step:     -170.241535124105       -0.365209111271270E-02    0.911016297491310E-01
 Plus  side of path:                      77 steps. Energy=    -170.2451050       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.256576516925       -0.186934839322532E-01   -0.170125955515702    
 Minus side of path:                      72 steps. Energy=    -170.3022313       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2451050 0.72220E-02     -170.2378830 0.64348E-01     -170.3022313   0.653   0.446   2.911  13.052
        *NEW* (Placed in 560)                                   *NEW* (Placed in 561)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 233_U and 531_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.0094999999999743E-002
 Double-ended search iterations= 60 RMS= 0.0586 Dev= 3.28% S= 2.05 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.51925614837870     
 isnewts> transition state is the same as number      141 energy=     -168.5192561484
 tryconnect> Will not repeat search for TS      1 same as TS    141

 tryconnect> 80-iteration DNEB run for minima 193_U and 483_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    2.6344000000001699E-002
 Double-ended search iterations= 80 RMS= 0.0982 Dev= 16.07% S= 3.80 time= 0.03
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.06
 Energies:
  -167.62424390202509     
  -167.42211385193670     
 isnewts> transition state is the same as number      315 energy=     -167.4221138519
 tryconnect> Will not repeat search for TS      2 same as TS    315

 >>>>>  Path run for ts 377 ...
 path> golden section + pushoff, energy, delta, step:     -167.707384987876       -0.831410858510253E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -169.3529198       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.736842932177       -0.112599030152296       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8687096197E-01
 Minus side of path:                     109 steps. Energy=    -169.5685200       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3529198  1.7287         -167.6242439  1.9443         -169.5685200   4.715   2.067   2.119  17.936
        Known (#468)                                            *NEW* (Placed in 562)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 405_U and 483_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    4.7309999999995966E-003
 Double-ended search iterations= 40 RMS= 0.1115 Dev= 2.18% S= 1.69 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.43610364417941     

 >>>>>  Path run for ts 378 ...
 path> golden section + pushoff, energy, delta, step:     -168.461421589469       -0.253179452899417E-01    0.148455843519911    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3379860361E-01
 Plus  side of path:                      88 steps. Energy=    -168.6563116       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.577710446117       -0.141606801937428       -0.199689437999062    
 Minus side of path:                     102 steps. Energy=    -169.9991105       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6563116 0.22021         -168.4361036  1.5630         -169.9991105   2.860   1.376   6.514   5.833
        Known (#483)                                            Known (#405)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 202_U and 381_U using 3 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.0328999999998700E-002
 Double-ended search iterations= 60 RMS= 0.0259 Dev= 3.40% S= 1.15 time= 0.01
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.08092672843935     
 isnewts> transition state is the same as number      264 energy=     -168.0809267284
 tryconnect> Will not repeat search for TS      1 same as TS    264

 tryconnect> 40-iteration DNEB run for minima 537_U and 538_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6049999999979718E-003
 Double-ended search iterations= 40 RMS= 0.0633 Dev= 2.77% S= 1.27 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.45996681584072     

 >>>>>  Path run for ts 379 ...
 path> golden section + pushoff, energy, delta, step:     -166.485401073768       -0.254342579275999E-01    0.157738089507833    
 Plus  side of path:                      71 steps. Energy=    -166.5807629       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.508851546877       -0.488847310361393E-01   -0.199689437999062    
 Minus side of path:                      60 steps. Energy=    -167.6599008       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.5807629 0.12080         -166.4599668  1.1999         -167.6599008   1.912   1.137   7.543   5.038
        Known (#538)                                            Known (#537)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 389_U and 539_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.3483000000001937E-002
 Double-ended search iterations= 100 RMS= 0.2632 Dev= 26.76% S= 7.45 time= 0.04
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3626010928E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7785034381E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1474968092E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2328579650E-01
 Converged to TS (number of iterations):         25
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8086161455E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6683244428E-01
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=      0.40
 Energies:
  -167.26380647600246     
  -167.60070717230641     

 >>>>>  Path run for ts 380 ...
 path> golden section + pushoff, energy, delta, step:     -167.335912788786       -0.721063127830632E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -168.6406812       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.311510752848       -0.477042768456215E-01   -0.199689437999062    
 Minus side of path:                     137 steps. Energy=    -168.9464267       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6406812  1.3769         -167.2638065  1.6826         -168.9464267   6.114   2.218   1.927  19.721
        *NEW* (Placed in 563)                                   *NEW* (Placed in 564)
 Connection established between members of the U set.

 >>>>>  Path run for ts 381 ...
 path> golden section + pushoff, energy, delta, step:     -167.630972859422       -0.302656871159286E-01    0.175388202511366    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6943677220E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7553141265E-01
 Plus  side of path:                     149 steps. Energy=    -169.4151528       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.681265379005       -0.805582066981003E-01   -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -167.9502833       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4151528  1.8144         -167.6007072 0.34958         -167.9502833   4.239   1.984   3.136  12.119
        *NEW* (Placed in 565)                                   *NEW* (Placed in 566)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 72_U and 476_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.8664000000001124E-002
 Double-ended search iterations= 80 RMS= 0.1575 Dev= 7.07% S= 5.50 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          6
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -168.95272175756563     
  -167.30584708519777     

 >>>>>  Path run for ts 382 ...
 path> golden section + pushoff, energy, delta, step:     -168.971699742504       -0.189779849385445E-01    0.199689437999062    
 Plus  side of path:                     104 steps. Energy=    -170.3769345       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.982429342906       -0.297075853402191E-01   -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -169.3228532       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3769345  1.4242         -168.9527218 0.37013         -169.3228532   3.831   1.871   3.371  11.274
        *NEW* (Placed in 567)                                   *NEW* (Placed in 568)
 Connection established between members of the U set.

 >>>>>  Path run for ts 383 ...
 path> golden section + pushoff, energy, delta, step:     -167.360797052911       -0.549499677136396E-01    0.199689437999062    
 Plus  side of path:                     145 steps. Energy=    -170.1282550       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.376130212261       -0.702831270632487E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -167.5647325       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1282550  2.8224         -167.3058471 0.25889         -167.5647325   5.919   1.679   1.697  22.387
        Known (#514)                                            Known (#477)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 496_S and 528_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5290000000051123E-003
 Double-ended search iterations= 40 RMS= 0.0033 Dev= 1.83% S= 0.38 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.02016854025621     

 >>>>>  Path run for ts 384 ...
 path> golden section + pushoff, energy, delta, step:     -168.041645292566       -0.214767523098658E-01    0.185291572503678    
 Plus  side of path:                      81 steps. Energy=    -168.0671020       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.020983234824       -0.814694567424112E-03   -0.527864044860082E-01
 Minus side of path:                      63 steps. Energy=    -168.0210774       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0671020 0.46933E-01     -168.0201685 0.90882E-03     -168.0210774   0.467   0.364   4.068   9.341
        Known (#528)                                            Known (#496)
 Unconnected minimum 528 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 568 minima and 384 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    136 steps with     11 missing connections, weight=     67.616    
 decide> The unconnected minima in the chain and their distances are:
    83        2.29   421   368        2.25   530   299        0.46   561   560        0.47   547   128        1.65   130   192        2.25   483   202        1.70   382   539        1.17   491   314        1.12   365   540        2.28   389   527        2.17   514 
 

 tryconnect> 80-iteration DNEB run for minima 83_F and 421_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.0683000000005336E-002
 Double-ended search iterations= 80 RMS= 0.1007 Dev= 12.09% S= 3.94 time= 0.02
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -165.82997097061366     

 >>>>>  Path run for ts 385 ...
 path> golden section + pushoff, energy, delta, step:     -165.925826778657       -0.958558080433534E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8869398407E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4796007738E-02
 Plus  side of path:                     189 steps. Energy=    -167.4435867       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -165.920919930935       -0.909489603209295E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5914106014E-01
 Minus side of path:                     138 steps. Energy=    -167.2627722       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4435867  1.6136         -165.8299710  1.4328         -167.2627722   6.662   2.775   2.033  18.692
        *NEW* (Placed in 569)                                   *NEW* (Placed in 570)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 368_U and 530_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.7837999999997578E-002
 Double-ended search iterations= 80 RMS= 0.2294 Dev= 12.66% S= 4.39 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          4
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1537852545E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -166.70698815608441     
  -167.28458345092440     
 isnewts> transition state is the same as number      208 energy=     -167.2845834509
 tryconnect> Will not repeat search for TS      2 same as TS    208

 >>>>>  Path run for ts 386 ...
 path> golden section + pushoff, energy, delta, step:     -166.823334187969       -0.116346031884945        0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -167.3547582       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.858486753453       -0.151498597368146       -0.199689437999062    
 Minus side of path:                     105 steps. Energy=    -168.4624182       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3547582 0.64777         -166.7069882  1.7554         -168.4624182   3.680   1.594   1.866  20.360
        *NEW* (Placed in 571)                                   *NEW* (Placed in 572)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 299_U and 561_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6970000000001733E-003
 Double-ended search iterations= 40 RMS= 0.0051 Dev= 2.36% S= 0.51 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.27770304667177     

 >>>>>  Path run for ts 387 ...
 path> golden section + pushoff, energy, delta, step:     -170.278555360227       -0.852313555384399E-03    0.665631459931067E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1884793169E-01
 Plus  side of path:                      99 steps. Energy=    -170.3022313       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.280068283291       -0.236523661951082E-02   -0.101626123743667    
 Minus side of path:                      74 steps. Energy=    -170.2962773       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3022313 0.24528E-01     -170.2777030 0.18574E-01     -170.2962773   0.703   0.457   6.486   5.858
        Known (#561)                                            Known (#299)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 547_U and 560_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5179999999973575E-003
 Double-ended search iterations= 40 RMS= 0.0137 Dev= 0.60% S= 0.50 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.17178578131589     

 >>>>>  Path run for ts 388 ...
 path> golden section + pushoff, energy, delta, step:     -170.225873777451       -0.540879961347400E-01    0.158359213511180    
 Plus  side of path:                      78 steps. Energy=    -170.2451050       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.246127666533       -0.743418852169668E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -170.2942568       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2451050 0.73319E-01     -170.1717858 0.12247         -170.2942568   0.676   0.471  16.825   2.259
        Known (#560)                                            Known (#547)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 128_U and 130_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.1870000000001824E-002
 Double-ended search iterations= 60 RMS= 0.0424 Dev= 4.50% S= 2.13 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.22982879754221     
 isnewts> transition state is the same as number       53 energy=     -167.2298287975
 tryconnect> Will not repeat search for TS      1 same as TS     53

 tryconnect> 80-iteration DNEB run for minima 192_U and 483_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.3882000000000403E-002
 Double-ended search iterations= 80 RMS= 0.2240 Dev= 26.64% S= 5.36 time= 0.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.42211385193664     
 isnewts> transition state is the same as number      315 energy=     -167.4221138519
 tryconnect> Will not repeat search for TS      1 same as TS    315

 tryconnect> 60-iteration DNEB run for minima 202_U and 382_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0955000000002713E-002
 Double-ended search iterations= 60 RMS= 0.0469 Dev= 4.46% S= 2.27 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.08092672843836     
 isnewts> transition state is the same as number      264 energy=     -168.0809267284
 tryconnect> Will not repeat search for TS      1 same as TS    264

 tryconnect> 40-iteration DNEB run for minima 491_U and 539_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    4.7479999999993083E-003
 Double-ended search iterations= 40 RMS= 0.1579 Dev= 5.50% S= 1.41 time= 0.00
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3008914977E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8095352723E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.14
 Energies:
  -167.57052197789088     
 isnewts> transition state is the same as number      370 energy=     -167.5705219779
 tryconnect> Will not repeat search for TS      1 same as TS    370

 tryconnect> 40-iteration DNEB run for minima 314_U and 365_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    5.6690000000045870E-003
 Double-ended search iterations= 40 RMS= 0.0390 Dev= 2.39% S= 1.27 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.62126684935626     

 >>>>>  Path run for ts 389 ...
 path> golden section + pushoff, energy, delta, step:     -165.766587572384       -0.145320723028135        0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -166.2008720       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.764204290956       -0.142937441600225       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8914515652E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7031939112E-01
 Minus side of path:                     103 steps. Energy=    -166.5023099       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.2008720 0.57961         -165.6212668 0.88104         -166.5023099   1.851   1.124   5.635   6.744
        Known (#365)                                            Known (#314)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 389_U and 540_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.9190999999999292E-002
 Double-ended search iterations= 80 RMS= 0.2572 Dev= 10.95% S= 4.87 time= 0.02
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4875620392E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -164.53592860139693     
 isnewts> transition state is the same as number      283 energy=     -164.5359286014
 tryconnect> Will not repeat search for TS      1 same as TS    283

 tryconnect> 80-iteration DNEB run for minima 514_S and 527_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.5413000000000352E-002
 Double-ended search iterations= 80 RMS= 0.0606 Dev= 8.07% S= 3.16 time= 0.03
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7903905835E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -169.49884581148035     

 >>>>>  Path run for ts 390 ...
 path> golden section + pushoff, energy, delta, step:     -169.548185156185       -0.493393447044070E-01    0.190553819501160    
 Plus  side of path:                      81 steps. Energy=    -169.7110204       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.547622748059       -0.487769365781503E-01   -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -169.8671205       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7110204 0.21217         -169.4988458 0.36827         -169.8671205   1.752   0.943   3.714  10.230
        *NEW* (Placed in 573)                                   *NEW* (Placed in 574)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 574 minima and 390 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    142 steps with     11 missing connections, weight=     67.357    
 decide> The unconnected minima in the chain and their distances are:
    83        2.46   497   497        2.08   530   354        1.67    91   192        2.12   532   532        0.82   483   202        1.04   408   509        1.31   551   540        1.48   437   436        2.14   389   527        1.94   574   574        0.92   514 
 

 tryconnect> 80-iteration DNEB run for minima 83_F and 497_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    2.0884999999999820E-002
 Double-ended search iterations= 80 RMS= 0.2135 Dev= 16.92% S= 6.41 time= 0.02
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4171960546E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -167.65369920979714     

 >>>>>  Path run for ts 391 ...
 path> golden section + pushoff, energy, delta, step:     -167.697575025758       -0.438758159607744E-01    0.199689437999062    
 Plus  side of path:                     101 steps. Energy=    -168.4816536       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.661018101327       -0.731889152964982E-02   -0.117028989010833    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8772118038E-01
 Minus side of path:                     160 steps. Energy=    -168.0751533       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4816536 0.82795         -167.6536992 0.42145         -168.0751533   4.434   1.873   2.250  16.886
        *NEW* (Placed in 575)                                   *NEW* (Placed in 576)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 497_U and 530_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.6623000000000729E-002
 Double-ended search iterations= 80 RMS= 0.2621 Dev= 16.56% S= 4.25 time= 0.03
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          8
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3291295729E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -166.35600579381003     
  -167.28458345092474     
 isnewts> transition state is the same as number      208 energy=     -167.2845834509
 tryconnect> Will not repeat search for TS      2 same as TS    208

 >>>>>  Path run for ts 392 ...
 path> golden section + pushoff, energy, delta, step:     -166.358571536426       -0.256574261590004E-02    0.109903370000793    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8567836858E-03
 Plus  side of path:                     143 steps. Energy=    -166.7218701       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.378675656060       -0.226698622500692E-01   -0.199689437999062    
 Minus side of path:                     104 steps. Energy=    -167.7720745       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7218701 0.36586         -166.3560058  1.4161         -167.7720745   4.996   1.881   1.944  19.548
        Known (#497)                                            *NEW* (Placed in 577)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 91_U and 354_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.0387999999998954E-002
 Double-ended search iterations= 60 RMS= 0.1046 Dev= 5.33% S= 2.54 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.22982879753897     
 isnewts> transition state is the same as number       53 energy=     -167.2298287975
 tryconnect> Will not repeat search for TS      1 same as TS     53

 tryconnect> 80-iteration DNEB run for minima 192_U and 532_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    2.1788999999998282E-002
 Double-ended search iterations= 80 RMS= 0.2627 Dev= 13.57% S= 4.01 time= 0.02
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.42211385193724     
 isnewts> transition state is the same as number      315 energy=     -167.4221138519
 tryconnect> Will not repeat search for TS      1 same as TS    315

 tryconnect> 40-iteration DNEB run for minima 483_U and 532_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5040000000042824E-003
 Double-ended search iterations= 40 RMS= 0.0191 Dev= 3.22% S= 0.90 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.49492226956787     

 >>>>>  Path run for ts 393 ...
 path> golden section + pushoff, energy, delta, step:     -168.557767388025       -0.628451184574033E-01    0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -168.6673225       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.537329727359       -0.424074577915690E-01   -0.180266573766818    
 Minus side of path:                      82 steps. Energy=    -168.6563116       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6673225 0.17240         -168.4949223 0.16139         -168.6563116   1.260   0.820   2.412  15.756
        Known (#532)                                            Known (#483)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 202_U and 408_U using 4 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    2.0261000000004969E-002
 Double-ended search iterations= 80 RMS= 0.0269 Dev= 12.44% S= 1.27 time= 0.02
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.12679740957267     

 >>>>>  Path run for ts 394 ...
 path> golden section + pushoff, energy, delta, step:     -168.188504579878       -0.617071703054251E-01    0.199689437999062    
 Plus  side of path:                      69 steps. Energy=    -169.0293445       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.137259993451       -0.104625838787342E-01   -0.121907360263343    
 Minus side of path:                      69 steps. Energy=    -168.1663501       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0293445 0.90255         -168.1267974 0.39553E-01     -168.1663501   1.809   1.045   2.678  14.188
        Known (#408)                                            Known (#202)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 509_U and 551_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5319999999975380E-003
 Double-ended search iterations= 40 RMS= 0.0758 Dev= 0.47% S= 1.41 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6457494215E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5743570859E-01
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=      0.19
 Energies:
  -167.02222642191458     

 >>>>>  Path run for ts 395 ...
 path> golden section + pushoff, energy, delta, step:     -167.066814999319       -0.445885774044257E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7403727744E-01
 Plus  side of path:                     114 steps. Energy=    -168.0366737       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.033530433341       -0.113040114268301E-01   -0.119660112508409    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8770967763E-03
 Minus side of path:                     109 steps. Energy=    -170.7103388       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0366737  1.0144         -167.0222264  3.6881         -170.7103388   6.694   2.221   3.062  12.412
        Known (#491)                                            *NEW* (Placed in 578)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 437_U and 540_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5349999999970692E-003
 Double-ended search iterations= 40 RMS= 0.3078 Dev= 4.66% S= 2.46 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -166.93130834616454     

 >>>>>  Path run for ts 396 ...
 path> golden section + pushoff, energy, delta, step:     -166.990364746612       -0.590564004471048E-01    0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -168.0342698       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.952338782418       -0.210304362538523E-01   -0.149460843267454    
 Minus side of path:                      99 steps. Energy=    -167.7104305       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0342698  1.1030         -166.9313083 0.77912         -167.7104305   3.424   1.461   2.825  13.452
        *NEW* (Placed in 579)                                   *NEW* (Placed in 580)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 389_U and 436_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.8503000000002601E-002
 Double-ended search iterations= 80 RMS= 0.1396 Dev= 4.86% S= 4.63 time= 0.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -166.94065718821480     

 >>>>>  Path run for ts 397 ...
 path> golden section + pushoff, energy, delta, step:     -167.044102372950       -0.103445184735136        0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -167.4918369       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.971822850380       -0.311656621651935E-01   -0.166873708012877    
 Minus side of path:                      79 steps. Energy=    -167.3150436       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4918369 0.55118         -166.9406572 0.37439         -167.3150436   1.874   1.155   3.472  10.944
        Known (#436)                                            *NEW* (Placed in 581)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 527_U and 574_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.2776999999999816E-002
 Double-ended search iterations= 60 RMS= 0.0928 Dev= 8.09% S= 2.85 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.98347707635074     

 >>>>>  Path run for ts 398 ...
 path> golden section + pushoff, energy, delta, step:     -168.072218217797       -0.887411414462349E-01    0.199689437999062    
 Plus  side of path:                     103 steps. Energy=    -170.5197826       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.029597250549       -0.461201741981938E-01   -0.196437190499742    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8801019088E-01
 Minus side of path:                     144 steps. Energy=    -169.6639251       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.5197826  2.5363         -167.9834771  1.6804         -169.6639251   8.207   2.352   3.985   9.535
        *NEW* (Placed in 582)                                   Known (#111)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 514_S and 574_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    4.9470000000013670E-003
 Double-ended search iterations= 40 RMS= 0.0298 Dev= 7.69% S= 1.17 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -169.65463050676152     

 >>>>>  Path run for ts 399 ...
 path> golden section + pushoff, energy, delta, step:     -169.684152653088       -0.295221463264568E-01    0.141951348514691    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8980849535E-01
 Plus  side of path:                      84 steps. Energy=    -169.8671205       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.818737457308       -0.164106950546881       -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -170.1892430       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8671205 0.21249         -169.6546305 0.53461         -170.1892430   1.251   0.741  16.465   2.308
        Known (#574)                                            *NEW* (Placed in 583)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 583 minima and 399 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    136 steps with      8 missing connections, weight=     56.117    
 decide> The unconnected minima in the chain and their distances are:
   118        2.98   530   129        1.70    91   193        2.17   532   509        0.85   491   365        1.66   437   581        2.02   389   582        1.11   574   583        0.44   514 
 

 tryconnect> 100-iteration DNEB run for minima 118_F and 530_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    3.8231000000010340E-002
 Double-ended search iterations= 100 RMS= 0.1968 Dev= 20.34% S= 6.79 time= 0.04
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -166.59160953109003     

 >>>>>  Path run for ts 400 ...
 path> golden section + pushoff, energy, delta, step:     -166.624509272475       -0.328997413851937E-01    0.167878707762802    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3189928706E-01
 Plus  side of path:                     141 steps. Energy=    -167.6909329       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.689902923603       -0.982933925129714E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6762511448E-01
 Minus side of path:                      72 steps. Energy=    -168.2463385       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6909329  1.0993         -166.5916095  1.6547         -168.2463385   4.519   1.772   3.117  12.190
        *NEW* (Placed in 584)                                   *NEW* (Placed in 585)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 91_U and 129_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.0840000000001737E-002
 Double-ended search iterations= 60 RMS= 0.0504 Dev= 6.22% S= 2.58 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.22982879754625     
 isnewts> transition state is the same as number       53 energy=     -167.2298287975
 tryconnect> Will not repeat search for TS      1 same as TS     53

 tryconnect> 80-iteration DNEB run for minima 193_U and 532_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.4760999999998035E-002
 Double-ended search iterations= 80 RMS= 0.0995 Dev= 11.51% S= 4.02 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3109919582E-01
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -169.28218369720827     
  -167.29517955153813     
 TS rack redimentioned to hold 800 ts.

 >>>>>  Path run for ts 401 ...
 path> golden section + pushoff, energy, delta, step:     -169.349428207870       -0.672445106614248E-01    0.199689437999062    
 Plus  side of path:                      56 steps. Energy=    -171.3449082       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.400311466024       -0.118127768815953       -0.199689437999062    
 Minus side of path:                      53 steps. Energy=    -170.1994896       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3449082  2.0627         -169.2821837 0.91731         -170.1994896   2.667   1.556  15.016   2.531
        *NEW* (Placed in 586)                                   Known (#193)
 Connection established between members of the U set.

 >>>>>  Path run for ts 402 ...
 path> golden section + pushoff, energy, delta, step:     -167.341707222373       -0.465276708348199E-01    0.194427191004522    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1258705169E-02
 Plus  side of path:                     161 steps. Energy=    -170.1615725       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.385702301388       -0.905227498500381E-01   -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -167.9949080       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1615725  2.8664         -167.2951796 0.69973         -167.9949080   5.874   2.003   2.207  17.214
        Known (#484)                                            *NEW* (Placed in 587)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 491_U and 509_U using 3 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.0120999999998048E-002
 Double-ended search iterations= 60 RMS= 0.0195 Dev= 7.32% S= 1.02 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.24631912811068     

 >>>>>  Path run for ts 403 ...
 path> golden section + pushoff, energy, delta, step:     -167.260392099854       -0.140729717437011E-01    0.108898370250869    
 Plus  side of path:                      77 steps. Energy=    -167.2743381       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.315306209495       -0.689870813845630E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -167.8677830       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2743381 0.28019E-01     -167.2463191 0.62146         -167.8677830   2.077   1.308   3.750  10.134
        Known (#509)                                            Known (#551)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 365_U and 437_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.1543000000003190E-002
 Double-ended search iterations= 60 RMS= 0.0777 Dev= 4.96% S= 2.28 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.68379425092888     

 >>>>>  Path run for ts 404 ...
 path> golden section + pushoff, energy, delta, step:     -166.737190297756       -0.533960468274302E-01    0.199689437999062    
 Plus  side of path:                     103 steps. Energy=    -167.4065217       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.732763961879       -0.489697109504164E-01   -0.199689437999062    
 Minus side of path:                      96 steps. Energy=    -168.0342698       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4065217 0.72273         -166.6837943  1.3505         -168.0342698   4.219   1.306   2.516  15.104
        Known (#493)                                            Known (#579)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 389_U and 581_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.8169999999997799E-002
 Double-ended search iterations= 80 RMS= 0.2667 Dev= 1.68% S= 4.00 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1448593219E-03
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6226342185E-01
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=      0.20
 Energies:
  -168.14482473789104     

 >>>>>  Path run for ts 405 ...
 path> golden section + pushoff, energy, delta, step:     -168.201905263438       -0.570805255468088E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -168.6138662       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.150723194498       -0.589845660695687E-02   -0.105262247006311    
 Minus side of path:                      82 steps. Energy=    -168.2948016       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6138662 0.46904         -168.1448247 0.14998         -168.2948016   1.747   0.906   2.312  16.433
        *NEW* (Placed in 588)                                   *NEW* (Placed in 589)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 574_U and 582_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6490000000005693E-003
 Double-ended search iterations= 40 RMS= 0.0356 Dev= 3.40% S= 1.31 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -169.56121809509096     

 >>>>>  Path run for ts 406 ...
 path> golden section + pushoff, energy, delta, step:     -169.673147312877       -0.111929217785843        0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -170.5197826       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.677670836440       -0.116452741348752       -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -169.8671205       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.5197826 0.95856         -169.5612181 0.30590         -169.8671205   2.247   1.113   3.759  10.110
        Known (#582)                                            Known (#574)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 514_S and 583_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5460000000048240E-003
 Double-ended search iterations= 40 RMS= 0.0042 Dev= 0.94% S= 0.46 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.11538512580333     

 >>>>>  Path run for ts 407 ...
 path> golden section + pushoff, energy, delta, step:     -170.149985860326       -0.346007345223995E-01    0.193806067002299    
 Plus  side of path:                      68 steps. Energy=    -170.1892430       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.121558763530       -0.617363772630597E-02   -0.109903370000793    
 Minus side of path:                      73 steps. Energy=    -170.1282550       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1892430 0.73858E-01     -170.1153851 0.12870E-01     -170.1282550   0.590   0.440   6.624   5.737
        Known (#583)                                            Known (#514)
 Unconnected minimum 583 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 589 minima and 407 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    143 steps with      5 missing connections, weight=     45.064    
 decide> The unconnected minima in the chain and their distances are:
    83        2.58   571   571        1.91   530   531        1.72    91   193        1.82   587   475        2.59   389 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 571_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    3.8978999999997654E-002
 Double-ended search iterations= 100 RMS= 0.2191 Dev= 9.52% S= 7.21 time= 0.04
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.19
 Energies:
  -168.24313103638258     
  -168.17040454329390     

 >>>>>  Path run for ts 408 ...
 path> golden section + pushoff, energy, delta, step:     -168.256757488615       -0.136264522328133E-01    0.145587471760802    
 Plus  side of path:                      75 steps. Energy=    -168.3088515       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.287908483889       -0.447774475061351E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -168.9105634       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3088515 0.65720E-01     -168.2431310 0.66743         -168.9105634   1.799   1.081   2.097  18.121
        *NEW* (Placed in 590)                                   *NEW* (Placed in 591)
 Connection established between members of the U set.

 >>>>>  Path run for ts 409 ...
 path> golden section + pushoff, energy, delta, step:     -168.201097638859       -0.306930955651126E-01    0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -168.2336360       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.172568371624       -0.216382833042417E-02   -0.720626412507832E-01
 Minus side of path:                      73 steps. Energy=    -168.1742556       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2336360 0.63231E-01     -168.1704045 0.38511E-02     -168.1742556   0.475   0.389   3.381  11.239
        Known (#545)                                            *NEW* (Placed in 592)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 530_U and 571_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.1003999999999792E-002
 Double-ended search iterations= 60 RMS= 0.1136 Dev= 14.12% S= 3.22 time= 0.01
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6337103298E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.28458345092454     
 isnewts> transition state is the same as number      208 energy=     -167.2845834509
 tryconnect> Will not repeat search for TS      1 same as TS    208

 tryconnect> 60-iteration DNEB run for minima 91_U and 531_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.1438999999995758E-002
 Double-ended search iterations= 60 RMS= 0.0719 Dev= 6.73% S= 2.54 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.22982879754377     
 isnewts> transition state is the same as number       53 energy=     -167.2298287975
 tryconnect> Will not repeat search for TS      1 same as TS     53

 tryconnect> 60-iteration DNEB run for minima 193_U and 587_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.1417999999991935E-002
 Double-ended search iterations= 60 RMS= 0.2142 Dev= 20.54% S= 3.57 time= 0.01
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.62424390202597     
 isnewts> transition state is the same as number      377 energy=     -167.6242439020
 tryconnect> Will not repeat search for TS      1 same as TS    377

 tryconnect> 100-iteration DNEB run for minima 389_S and 475_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    2.8653000000005591E-002
 Double-ended search iterations= 100 RMS= 0.2265 Dev= 14.29% S= 5.16 time= 0.03
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2446299534E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -166.05119275457366     

 >>>>>  Path run for ts 410 ...
 path> golden section + pushoff, energy, delta, step:     -166.082517827411       -0.313250728378307E-01    0.146829719765596    
 Plus  side of path:                      99 steps. Energy=    -167.7990728       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.153800389763       -0.102607635189599       -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -166.7818369       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7990728  1.7479         -166.0511928 0.73064         -166.7818369   3.878   1.822   2.776  13.690
        Known (#437)                                            *NEW* (Placed in 593)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 593 minima and 410 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    141 steps with      6 missing connections, weight=     46.654    
 decide> The unconnected minima in the chain and their distances are:
    83        2.61   444   577        2.02   530   128        1.72    24   192        1.83   587   365        1.18   554   554        2.35   389 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 444_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.3939000000003716E-002
 Double-ended search iterations= 100 RMS= 0.1725 Dev= 2.66% S= 4.95 time= 0.03
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7964356961E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3450874408E-02
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -166.28682636237912     

 >>>>>  Path run for ts 411 ...
 path> golden section + pushoff, energy, delta, step:     -166.322682847826       -0.358564854468568E-01    0.199689437999062    
 Plus  side of path:                     111 steps. Energy=    -167.0726725       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.316481903150       -0.296555407703920E-01   -0.199689437999062    
 Minus side of path:                      98 steps. Energy=    -166.6584963       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0726725 0.78585         -166.2868264 0.37167         -166.6584963   3.855   1.486   2.895  13.127
        *NEW* (Placed in 594)                                   *NEW* (Placed in 595)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 530_U and 577_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.8327999999996791E-002
 Double-ended search iterations= 80 RMS= 0.1728 Dev= 4.21% S= 3.89 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3706599418E-01
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -167.28458345092469     
  -167.33314933015598     
 isnewts> transition state is the same as number      208 energy=     -167.2845834509
 tryconnect> Will not repeat search for TS      1 same as TS    208

 >>>>>  Path run for ts 412 ...
 path> golden section + pushoff, energy, delta, step:     -167.383815434653       -0.506661044965995E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2966148845E-01
 Plus  side of path:                     147 steps. Energy=    -167.7720745       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.352273920526       -0.191245903699837E-01   -0.161611461010500    
 Minus side of path:                      86 steps. Energy=    -167.5763063       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7720745 0.43893         -167.3331493 0.24316         -167.5763063   2.436   1.126   2.032  18.700
        Known (#577)                                            *NEW* (Placed in 596)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 24_U and 128_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.2509999999991805E-002
 Double-ended search iterations= 60 RMS= 0.0358 Dev= 2.91% S= 2.32 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.22982879754124     
 isnewts> transition state is the same as number       53 energy=     -167.2298287975
 tryconnect> Will not repeat search for TS      1 same as TS     53

 tryconnect> 60-iteration DNEB run for minima 192_U and 587_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.6475999999997271E-002
 Double-ended search iterations= 60 RMS= 0.4449 Dev= 12.32% S= 3.98 time= 0.02
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8857763382E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7850017793E-01
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=      0.12
 Energies:
  -168.55893517480604     

 >>>>>  Path run for ts 413 ...
 path> golden section + pushoff, energy, delta, step:     -168.667244006411       -0.108308831604489        0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -171.2948787       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.705085878832       -0.146150704025871       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4967440339E-01
 Minus side of path:                      53 steps. Energy=    -170.3717653       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.2948787  2.7359         -168.5589352  1.8128         -170.3717653   2.974   1.818   9.698   3.918
        *NEW* (Placed in 597)                                   *NEW* (Placed in 598)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 365_U and 554_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    5.0279999999958136E-003
 Double-ended search iterations= 40 RMS= 0.1290 Dev= 3.04% S= 1.48 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8681846056E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2870943210E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6874751365E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -167.62689075984196     

 >>>>>  Path run for ts 414 ...
 path> golden section + pushoff, energy, delta, step:     -167.654514642776       -0.276238829337956E-01    0.170747079518273    
 Plus  side of path:                     104 steps. Energy=    -169.2323477       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.693616804973       -0.667260451306504E-01   -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -168.0342698       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2323477  1.6055         -167.6268908 0.40738         -168.0342698   4.155   1.724   1.959  19.402
        *NEW* (Placed in 599)                                   Known (#579)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 389_S and 554_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.9090000000005602E-002
 Double-ended search iterations= 80 RMS= 0.2797 Dev= 11.02% S= 4.98 time= 0.02
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7189897044E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2647961250E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -167.25731984061960     

 >>>>>  Path run for ts 415 ...
 path> golden section + pushoff, energy, delta, step:     -167.266145938747       -0.882609812705937E-02    0.108130618761568    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2241238377E-01
 Plus  side of path:                     184 steps. Energy=    -167.8155097       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -167.301849475730       -0.445296351107061E-01   -0.174767078508927    
 Minus side of path:                      91 steps. Energy=    -167.6245224       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8155097 0.55819         -167.2573198 0.36720         -167.6245224   3.035   1.171   6.201   6.128
        *NEW* (Placed in 600)                                   *NEW* (Placed in 601)
 Minima rack redimentioned to hold 1200 minima.
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 601 minima and 415 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    149 steps with      8 missing connections, weight=     46.912    
 decide> The unconnected minima in the chain and their distances are:
    83        2.08   594   595        1.52   444   596        1.89   529   129        1.05    90   193        1.75   562   469        0.77   587   365        1.19   390   390        2.38   389 
 

 tryconnect> 80-iteration DNEB run for minima 83_F and 594_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    2.0537000000004468E-002
 Double-ended search iterations= 80 RMS= 0.0958 Dev= 7.99% S= 3.38 time= 0.02
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.12823959165053     

 >>>>>  Path run for ts 416 ...
 path> golden section + pushoff, energy, delta, step:     -168.203684159719       -0.754445680684057E-01    0.190553819501160    
 Plus  side of path:                      87 steps. Energy=    -168.4023877       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.253122324200       -0.124882732549793       -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -169.2532645       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4023877 0.27415         -168.1282396  1.1250         -169.2532645   2.121   1.252   3.269  11.623
        *NEW* (Placed in 602)                                   *NEW* (Placed in 603)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 444_U and 595_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.1255000000005566E-002
 Double-ended search iterations= 60 RMS= 0.1853 Dev= 6.56% S= 2.51 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8962626163E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.40171394917766     

 >>>>>  Path run for ts 417 ...
 path> golden section + pushoff, energy, delta, step:     -166.443724803513       -0.420108543351603E-01    0.177014326265680    
 Plus  side of path:                      93 steps. Energy=    -166.6584963       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.423225467952       -0.215115187743038E-01   -0.155344214266036    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5516189760E-01
 Minus side of path:                     161 steps. Energy=    -171.3573395       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6584963 0.25678         -166.4017139  4.9556         -171.3573395   7.978   2.184   1.788  21.253
        Known (#595)                                            *NEW* (Placed in 604)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 529_U and 596_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.0385999999996898E-002
 Double-ended search iterations= 60 RMS= 0.1118 Dev= 5.66% S= 2.59 time= 0.01
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4283983514E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.77044396723366     

 >>>>>  Path run for ts 418 ...
 path> golden section + pushoff, energy, delta, step:     -167.894699003402       -0.124255036168336        0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -168.3766886       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.923287408715       -0.152843441481110       -0.199689437999062    
 Minus side of path:                      71 steps. Energy=    -168.7564718       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3766886 0.60624         -167.7704440 0.98603         -168.7564718   2.630   1.237   2.332  16.295
        *NEW* (Placed in 605)                                   *NEW* (Placed in 606)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 90_U and 129_U using 4 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.9061000000007766E-002
 Double-ended search iterations= 80 RMS= 0.0298 Dev= 9.42% S= 1.33 time= 0.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.13916489728172     
 isnewts> transition state is the same as number       74 energy=     -168.1391648973
 tryconnect> Will not repeat search for TS      1 same as TS     74

 tryconnect> 60-iteration DNEB run for minima 193_U and 562_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.5057999999996241E-002
 Double-ended search iterations= 60 RMS= 0.0615 Dev= 13.29% S= 2.43 time= 0.02
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.02862984062446     

 >>>>>  Path run for ts 419 ...
 path> golden section + pushoff, energy, delta, step:     -168.070478061070       -0.418482204457575E-01    0.190791067758840    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7550869322E-01
 Plus  side of path:                     144 steps. Energy=    -171.3573395       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.094028202926       -0.653983623017780E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -168.2614560       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3573395  3.3287         -168.0286298 0.23283         -168.2614560   6.132   2.227   1.768  21.490
        Known (#237)                                            *NEW* (Placed in 607)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 469_U and 587_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    5.4070000000052687E-003
 Double-ended search iterations= 40 RMS= 0.1331 Dev= 4.53% S= 0.86 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.92792297094618     

 >>>>>  Path run for ts 420 ...
 path> golden section + pushoff, energy, delta, step:     -167.959278866072       -0.313558951262678E-01    0.132815730004670    
 Plus  side of path:                      67 steps. Energy=    -167.9949080       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.148712306018       -0.220789335071998       -0.199689437999062    
 Minus side of path:                      69 steps. Energy=    -168.9636136       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9949080 0.66985E-01     -167.9279230  1.0357         -168.9636136   1.284   0.772   3.118  12.188
        Known (#587)                                            Known (#469)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 365_U and 390_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    4.6750000000059799E-003
 Double-ended search iterations= 40 RMS= 0.1744 Dev= 7.47% S= 1.77 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4994513853E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5354301207E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7142003199E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -167.66297363231382     
 isnewts> transition state is the same as number      372 energy=     -167.6629736323
 tryconnect> Will not repeat search for TS      1 same as TS    372

 tryconnect> 80-iteration DNEB run for minima 389_S and 390_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.9469000000000847E-002
 Double-ended search iterations= 80 RMS= 0.3376 Dev= 13.17% S= 4.89 time= 0.02
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8692769663E-01
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -165.51122335642097     

 >>>>>  Path run for ts 421 ...
 path> golden section + pushoff, energy, delta, step:     -165.673412958770       -0.162189602349258        0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -167.8125851       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.728770721258       -0.217547364837486       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6662402834E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8267492184E-01
 Minus side of path:                     100 steps. Energy=    -168.6968266       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8125851  2.3014         -165.5112234  3.1856         -168.6968266   4.884   2.094   1.750  21.719
        *NEW* (Placed in 608)                                   *NEW* (Placed in 609)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 609 minima and 421 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    147 steps with      7 missing connections, weight=     47.285    
 decide> The unconnected minima in the chain and their distances are:
   118        2.63   497   596        1.70   605   606        0.53   529   354        1.07    90   193        1.75   468   365        1.26   579   579        2.42   389 
 

 tryconnect> 100-iteration DNEB run for minima 118_F and 497_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    4.4326999999995564E-002
 Double-ended search iterations= 100 RMS= 0.3043 Dev= 22.72% S= 7.30 time= 0.04
 Following    2 images are candidates for TS:    2    5  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5436847328E-01
 Converged to TS (number of iterations):          8
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3529817605E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5240002613E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.18
 Energies:
  -167.68142840554250     
  -167.61056178001752     

 >>>>>  Path run for ts 422 ...
 path> golden section + pushoff, energy, delta, step:     -167.713578064700       -0.321496591574260E-01    0.163000336510077    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7735210139E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2804404127E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7773355579E-02
 Plus  side of path:                     277 steps. Energy=    -169.7965918       time=       0.04
 path> golden section - pushoff, energy, delta, step:     -167.705869715982       -0.244413104392152E-01   -0.154101966260117    
 Minus side of path:                     112 steps. Energy=    -169.2287950       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7965918  2.1152         -167.6814284  1.5474         -169.2287950   9.556   2.958   3.729  10.189
        *NEW* (Placed in 610)                                   *NEW* (Placed in 611)
 Connection established between members of the U set.

 >>>>>  Path run for ts 423 ...
 path> golden section + pushoff, energy, delta, step:     -167.680420700085       -0.698589200679294E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -168.1385979       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.655119404208       -0.445576241901051E-01   -0.199689437999062    
 Minus side of path:                      67 steps. Energy=    -167.9272279       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1385979 0.52804         -167.6105618 0.31667         -167.9272279   2.046   1.100   3.325  11.427
        *NEW* (Placed in 612)                                   *NEW* (Placed in 613)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 596_U and 605_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.1538000000001603E-002
 Double-ended search iterations= 60 RMS= 0.1597 Dev= 1.85% S= 2.53 time= 0.01
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -168.89645449158715     

 >>>>>  Path run for ts 424 ...
 path> golden section + pushoff, energy, delta, step:     -168.936187022453       -0.397325308656207E-01    0.177014326265680    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1734727020E-01
 Plus  side of path:                     157 steps. Energy=    -170.7131010       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.943942001070       -0.474875094826643E-01   -0.197442190247286    
 Minus side of path:                      56 steps. Energy=    -169.0534704       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7131010  1.8166         -168.8964545 0.15702         -169.0534704   4.653   1.922   2.124  17.894
        Known (#323)                                            *NEW* (Placed in 614)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 529_U and 606_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6200000000027330E-003
 Double-ended search iterations= 40 RMS= 0.0182 Dev= 3.02% S= 0.58 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.32132328482462     

 >>>>>  Path run for ts 425 ...
 path> golden section + pushoff, energy, delta, step:     -168.476348728540       -0.155025443715829        0.199689437999062    
 Plus  side of path:                      60 steps. Energy=    -168.7564718       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.343953459161       -0.226301743364274E-01   -0.107509494758997    
 Minus side of path:                      59 steps. Energy=    -168.3732370       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7564718 0.43515         -168.3213233 0.51914E-01     -168.3732370   0.833   0.525  28.092   1.353
        Known (#606)                                            Known (#529)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 90_U and 354_U using 4 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.8488000000004945E-002
 Double-ended search iterations= 80 RMS= 0.0303 Dev= 6.85% S= 1.44 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.16493733572591     
 isnewts> transition state is the same as number      230 energy=     -168.1649373357
 tryconnect> Will not repeat search for TS      1 same as TS    230

 tryconnect> 60-iteration DNEB run for minima 193_U and 468_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.5562000000002740E-002
 Double-ended search iterations= 60 RMS= 0.0699 Dev= 5.87% S= 2.36 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.62424390202514     
 isnewts> transition state is the same as number      377 energy=     -167.6242439020
 tryconnect> Will not repeat search for TS      1 same as TS    377

 tryconnect> 40-iteration DNEB run for minima 365_U and 579_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.1820000000049049E-003
 Double-ended search iterations= 40 RMS= 0.2103 Dev= 1.16% S= 1.51 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6994063307E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6734584888E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -167.91519367842000     

 >>>>>  Path run for ts 426 ...
 path> golden section + pushoff, energy, delta, step:     -167.918646734869       -0.345305644918881E-02    0.963638767436706E-01
 Plus  side of path:                      59 steps. Energy=    -167.9200804       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.936138677739       -0.209449993194823E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -168.0097641       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9200804 0.48867E-02     -167.9151937 0.94570E-01     -168.0097641   0.748   0.554   4.419   8.599
        Known (#390)                                            Known (#554)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 389_S and 579_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.8720999999999322E-002
 Double-ended search iterations= 80 RMS= 0.2219 Dev= 12.82% S= 4.61 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -165.51122335642268     
 isnewts> transition state is the same as number      421 energy=     -165.5112233564
 tryconnect> Will not repeat search for TS      1 same as TS    421
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 614 minima and 426 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    151 steps with      6 missing connections, weight=     47.393    
 decide> The unconnected minima in the chain and their distances are:
    83        3.04   605   128        0.66    90   192        1.76   562   365        1.59   593   581        1.40   458   458        1.79   389 
 

 tryconnect> 120-iteration DNEB run for minima 83_F and 605_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    5.7990000000003761E-002
 Double-ended search iterations= 120 RMS= 0.4925 Dev= 19.29% S= 8.87 time= 0.06
 Following    2 images are candidates for TS:    2    6  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8833184882E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8891230551E-01
 Converged to TS (number of iterations):         17
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2362246553E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2320868368E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6675877889E-01
 Converged to TS (number of iterations):         24
 DNEB run yielded 2 true transition state(s) time=      0.44
 Energies:
  -167.90999272094950     
  -167.31829942903479     

 >>>>>  Path run for ts 427 ...
 path> golden section + pushoff, energy, delta, step:     -167.912049663210       -0.205694226005448E-02    0.121670112005662    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8131506384E-01
 Plus  side of path:                     155 steps. Energy=    -168.2207390       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.912161570568       -0.216884961815822E-02   -0.128174607006897    
 Minus side of path:                      95 steps. Energy=    -167.9937902       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2207390 0.31075         -167.9099927 0.83797E-01     -167.9937902   3.325   1.558   3.380  11.242
        *NEW* (Placed in 615)                                   *NEW* (Placed in 616)
 Connection established between members of the U set.

 >>>>>  Path run for ts 428 ...
 path> golden section + pushoff, energy, delta, step:     -167.371524341785       -0.532249127500393E-01    0.185528820764301    
 Plus  side of path:                      55 steps. Energy=    -167.4024341       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.400132514295       -0.818330852599729E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8195755797E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6409646254E-03
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7162850618E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8484874693E-01
 Minus side of path:                     233 steps. Energy=    -170.7131010       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4024341 0.84135E-01     -167.3182994  3.3948         -170.7131010   6.463   2.192   2.847  13.348
        *NEW* (Placed in 617)                                   Known (#323)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 90_U and 128_U using 3 images  (DNEB attempt #3)  ...
 nebbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    1.0152000000005046E-002
 Double-ended search iterations= 60 RMS= 0.0170 Dev= 1.78% S= 0.75 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.62698812576082     

 >>>>>  Path run for ts 429 ...
 path> golden section + pushoff, energy, delta, step:     -168.636831918272       -0.984379251153200E-02    0.154101966261242    
 Plus  side of path:                      79 steps. Energy=    -168.6550656       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.628586363429       -0.159823766816203E-02   -0.718253929931028E-01
 Minus side of path:                      61 steps. Energy=    -168.6296295       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6550656 0.28077E-01     -168.6269881 0.26414E-02     -168.6296295   0.461   0.380   3.541  10.732
        *NEW* (Placed in 618)                                   Known (#90)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 192_U and 562_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.0750000000001592E-002
 Double-ended search iterations= 60 RMS= 0.1550 Dev= 7.87% S= 2.90 time= 0.01
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7033463622E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.02862984062753     
 isnewts> transition state is the same as number      419 energy=     -168.0286298406
 tryconnect> Will not repeat search for TS      1 same as TS    419

 tryconnect> 60-iteration DNEB run for minima 365_U and 593_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    1.0262999999994804E-002
 Double-ended search iterations= 60 RMS= 0.0338 Dev= 4.18% S= 2.13 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -165.72735588487643     

 >>>>>  Path run for ts 430 ...
 path> golden section + pushoff, energy, delta, step:     -165.752448952525       -0.250930676487542E-01    0.197442190247286    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8343991998E-01
 Plus  side of path:                     133 steps. Energy=    -167.6973874       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.751297457596       -0.239415727199059E-01   -0.187538820259521    
 Minus side of path:                     126 steps. Energy=    -167.8823003       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6973874  1.9700         -165.7273559  2.1549         -167.8823003   6.968   2.024   2.117  17.947
        Known (#492)                                            *NEW* (Placed in 619)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 458_U and 581_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.1449999999988449E-003
 Double-ended search iterations= 40 RMS= 0.0764 Dev= 2.03% S= 1.73 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.11531315924239     

 >>>>>  Path run for ts 431 ...
 path> golden section + pushoff, energy, delta, step:     -167.202844877260       -0.875317180175159E-01    0.199689437999062    
 Plus  side of path:                      66 steps. Energy=    -167.3150436       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.257472623996       -0.142159464754002       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1575937996E-01
 Minus side of path:                     127 steps. Energy=    -168.2268976       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3150436 0.19973         -167.1153132  1.1116         -168.2268976   2.380   1.215   1.555  24.430
        Known (#581)                                            *NEW* (Placed in 620)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 389_S and 458_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.0449999999991633E-002
 Double-ended search iterations= 60 RMS= 0.1018 Dev= 6.70% S= 3.17 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.11520172799032     

 >>>>>  Path run for ts 432 ...
 path> golden section + pushoff, energy, delta, step:     -168.116963494166       -0.176176617560486E-02    0.813448872387054E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4876142663E-01
 Plus  side of path:                      86 steps. Energy=    -168.2268976       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.122195799523       -0.699407153248899E-02   -0.143577472264458    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8428729098E-01
 Minus side of path:                     151 steps. Energy=    -169.0858989       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2268976 0.11170         -168.1152017 0.97070         -169.0858989   3.671   1.353   2.143  17.734
        Known (#620)                                            *NEW* (Placed in 621)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 621 minima and 432 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    156 steps with      7 missing connections, weight=     40.010    
 decide> The unconnected minima in the chain and their distances are:
    83        2.08   478   394        1.78   444   596        1.98   606   128        0.36   618   193        1.92   469   540        1.70   593   620        1.63   389 
 

 tryconnect> 80-iteration DNEB run for minima 83_F and 478_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.8188000000000102E-002
 Double-ended search iterations= 80 RMS= 0.0959 Dev= 9.17% S= 3.63 time= 0.03
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5289638423E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -168.74580720163047     

 >>>>>  Path run for ts 433 ...
 path> golden section + pushoff, energy, delta, step:     -168.821504593156       -0.756973915250683E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -169.2397643       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.777955747812       -0.321485461814746E-01   -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -168.8878657       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2397643 0.49396         -168.7458072 0.14206         -168.8878657   1.824   1.059   2.339  16.249
        *NEW* (Placed in 622)                                   *NEW* (Placed in 623)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 394_U and 444_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.0942999999997483E-002
 Double-ended search iterations= 60 RMS= 0.1040 Dev= 11.17% S= 2.90 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3299296728E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8785470199E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -166.39779886119541     

 >>>>>  Path run for ts 434 ...
 path> golden section + pushoff, energy, delta, step:     -166.404760301102       -0.696143990705878E-02    0.176777078007999    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8414203512E-01
 Plus  side of path:                     136 steps. Energy=    -166.6511714       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.398232833400       -0.433972204461952E-03   -0.655581462455631E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5815982933E-01
 Minus side of path:                     103 steps. Energy=    -166.4700484       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6511714 0.25337         -166.3977989 0.72250E-01     -166.4700484   2.133   1.241   5.408   7.027
        *NEW* (Placed in 624)                                   Known (#394)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 596_U and 606_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.1265999999992005E-002
 Double-ended search iterations= 60 RMS= 0.0788 Dev= 3.91% S= 2.77 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.77044396723628     
 isnewts> transition state is the same as number      418 energy=     -167.7704439672
 tryconnect> Will not repeat search for TS      1 same as TS    418

 tryconnect> 40-iteration DNEB run for minima 128_U and 618_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5700000000010732E-003
 Double-ended search iterations= 40 RMS= 0.0023 Dev= 0.75% S= 0.37 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.65366574583453     

 >>>>>  Path run for ts 435 ...
 path> golden section + pushoff, energy, delta, step:     -168.654430057210       -0.764311375917259E-03    0.592908994903188E-01
 Plus  side of path:                      73 steps. Energy=    -168.6550656       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.667703113301       -0.140373674667842E-01   -0.176777078007999    
 Minus side of path:                      67 steps. Energy=    -168.6947211       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6550656 0.13998E-02     -168.6536657 0.41055E-01     -168.6947211   0.445   0.364   2.808  13.534
        Known (#618)                                            Known (#128)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 193_U and 469_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.1139000000000010E-002
 Double-ended search iterations= 60 RMS= 0.0394 Dev= 7.75% S= 2.70 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.62424390202600     
 isnewts> transition state is the same as number      377 energy=     -167.6242439020
 tryconnect> Will not repeat search for TS      1 same as TS    377

 tryconnect> 60-iteration DNEB run for minima 540_U and 593_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.1457999999990420E-002
 Double-ended search iterations= 60 RMS= 0.4112 Dev= 5.36% S= 2.71 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8004933749E-01
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.06
 Energies:
  -166.68379425092829     
  -166.59979253998731     
 isnewts> transition state is the same as number      404 energy=     -166.6837942509
 tryconnect> Will not repeat search for TS      1 same as TS    404

 >>>>>  Path run for ts 436 ...
 path> golden section + pushoff, energy, delta, step:     -166.651566255131       -0.517737151434119E-01    0.186917696256173    
 Plus  side of path:                      89 steps. Energy=    -166.7818369       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.714864260317       -0.115071720330150       -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -167.4065217       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7818369 0.18204         -166.5997925 0.80673         -167.4065217   2.457   1.359   2.558  14.855
        Known (#593)                                            Known (#493)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 389_S and 620_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.1039999999994166E-002
 Double-ended search iterations= 60 RMS= 0.0865 Dev= 3.11% S= 3.13 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -168.27237563166531     

 >>>>>  Path run for ts 437 ...
 path> golden section + pushoff, energy, delta, step:     -168.291782371955       -0.194067402896110E-01    0.130184606506102    
 Plus  side of path:                      59 steps. Energy=    -168.2997120       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.336718767296       -0.643431356306223E-01   -0.199689437999062    
 Minus side of path:                      91 steps. Energy=    -168.9464267       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2997120 0.27336E-01     -168.2723756 0.67405         -168.9464267   2.012   0.965   6.707   5.666
        *NEW* (Placed in 625)                                   Known (#564)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 625 minima and 437 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    158 steps with      6 missing connections, weight=     38.104    
 decide> The unconnected minima in the chain and their distances are:
   118        2.09   267   624        1.58   444   596        1.98   530   192        1.93   468   365        1.37   619   621        1.96   389 
 

 tryconnect> 80-iteration DNEB run for minima 118_F and 267_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    2.0491000000006920E-002
 Double-ended search iterations= 80 RMS= 0.0616 Dev= 10.12% S= 2.94 time= 0.02
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4170304131E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8419800001E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -165.47656354715735     

 >>>>>  Path run for ts 438 ...
 path> golden section + pushoff, energy, delta, step:     -165.529106260372       -0.525427132143648E-01    0.198684438252080    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6538602963E-02
 Plus  side of path:                     163 steps. Energy=    -169.0011488       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -165.481254240542       -0.469069338424788E-02   -0.900966299992066E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7749436004E-01
 Minus side of path:                     118 steps. Energy=    -165.8998508       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0011488  3.5246         -165.4765635 0.42329         -165.8998508   7.002   2.275   2.136  17.793
        *NEW* (Placed in 626)                                   *NEW* (Placed in 627)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 444_U and 624_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.1116999999998711E-002
 Double-ended search iterations= 60 RMS= 0.0637 Dev= 1.66% S= 2.66 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.40171394917726     
 isnewts> transition state is the same as number      417 energy=     -166.4017139492
 tryconnect> Will not repeat search for TS      1 same as TS    417

 tryconnect> 60-iteration DNEB run for minima 530_U and 596_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.0100999999991700E-002
 Double-ended search iterations= 60 RMS= 0.2318 Dev= 4.88% S= 3.02 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.57427099707780     

 >>>>>  Path run for ts 439 ...
 path> golden section + pushoff, energy, delta, step:     -167.650631024994       -0.763600279158823E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1623507486E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8298747984E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8466673469E-01
 Plus  side of path:                     213 steps. Energy=    -170.7131010       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -167.596052483819       -0.217814867413608E-01   -0.174767078508927    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8871183705E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8433334878E-01
 Minus side of path:                     165 steps. Energy=    -168.4307211       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7131010  3.1388         -167.5742710 0.85645         -168.4307211   8.043   2.422   2.051  18.526
        Known (#323)                                            *NEW* (Placed in 628)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 192_U and 468_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.4108000000007337E-002
 Double-ended search iterations= 60 RMS= 0.1198 Dev= 23.16% S= 3.62 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.43288847980148     

 >>>>>  Path run for ts 440 ...
 path> golden section + pushoff, energy, delta, step:     -168.541219308502       -0.108330828700161        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8135242896E-01
 Plus  side of path:                      66 steps. Energy=    -171.1981953       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.575071509237       -0.142183029435671       -0.199689437999062    
 Minus side of path:                      53 steps. Energy=    -170.1994896       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.1981953  2.7653         -168.4328885  1.7666         -170.1994896   2.994   1.820   9.765   3.891
        *NEW* (Placed in 629)                                   Known (#193)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 365_U and 619_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.4990000000098007E-003
 Double-ended search iterations= 40 RMS= 0.0150 Dev= 1.44% S= 1.46 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5157438819E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.66297363232010     
 isnewts> transition state is the same as number      372 energy=     -167.6629736323
 tryconnect> Will not repeat search for TS      1 same as TS    372

 tryconnect> 60-iteration DNEB run for minima 389_S and 621_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.1471999999997706E-002
 Double-ended search iterations= 60 RMS= 0.2230 Dev= 7.63% S= 2.97 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7877991654E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8691425687E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6399102423E-01
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=      0.20
 Energies:
  -167.83618216540575     

 >>>>>  Path run for ts 441 ...
 path> golden section + pushoff, energy, delta, step:     -167.926665728370       -0.904835629639251E-01    0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -168.9464267       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.888150281996       -0.519681165899328E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1943612845E-02
 Minus side of path:                      90 steps. Energy=    -168.7355913       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9464267  1.1102         -167.8361822 0.89941         -168.7355913   2.716   1.408   4.891   7.769
        Known (#564)                                            *NEW* (Placed in 630)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 630 minima and 441 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    155 steps with      6 missing connections, weight=     41.059    
 decide> The unconnected minima in the chain and their distances are:
    83        2.99   614   324        0.66   530   192        1.96   469   540        1.40   579   621        1.13   588   588        1.61   389 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 614_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    4.7726999999994746E-002
 Double-ended search iterations= 100 RMS= 0.1353 Dev= 16.28% S= 6.13 time= 0.05
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7134365853E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6991541926E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6330032038E-01
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=      0.22
 Energies:
  -168.26262378913046     

 >>>>>  Path run for ts 442 ...
 path> golden section + pushoff, energy, delta, step:     -168.264186483658       -0.156269452713786E-02    0.809610114938148E-01
 Plus  side of path:                     102 steps. Energy=    -168.7218301       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -168.274086555612       -0.114627664812019E-01   -0.169888707258021    
 Minus side of path:                      79 steps. Energy=    -168.3735605       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7218301 0.45921         -168.2626238 0.11094         -168.3735605   2.511   1.296   2.380  15.967
        *NEW* (Placed in 631)                                   *NEW* (Placed in 632)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 324_U and 530_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.4630000000012160E-003
 Double-ended search iterations= 40 RMS= 0.0089 Dev= 0.66% S= 0.68 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          2
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.79415011850861     

 >>>>>  Path run for ts 443 ...
 path> golden section + pushoff, energy, delta, step:     -167.826586986694       -0.324368681852434E-01    0.153480842257894    
 Plus  side of path:                      70 steps. Energy=    -167.8528731       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.820546978414       -0.263968599057023E-01   -0.170509831260592    
 Minus side of path:                      72 steps. Energy=    -167.8967879       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8528731 0.58723E-01     -167.7941501 0.10264         -167.8967879   0.829   0.656   4.522   8.404
        Known (#530)                                            Known (#324)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 192_U and 469_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.1724000000000956E-002
 Double-ended search iterations= 60 RMS= 0.1195 Dev= 17.04% S= 3.94 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.02862984062742     
 isnewts> transition state is the same as number      419 energy=     -168.0286298406
 tryconnect> Will not repeat search for TS      1 same as TS    419

 tryconnect> 40-iteration DNEB run for minima 540_U and 579_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6430000000015070E-003
 Double-ended search iterations= 40 RMS= 0.0411 Dev= 3.36% S= 1.66 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6740283994E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.24415994384097     

 >>>>>  Path run for ts 444 ...
 path> golden section + pushoff, energy, delta, step:     -167.272931647400       -0.287717035592152E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -168.0097641       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.302592336713       -0.584323928723336E-01   -0.199689437999062    
 Minus side of path:                     105 steps. Energy=    -168.4962245       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0097641 0.76560         -167.2441599  1.2521         -168.4962245   3.994   1.983   4.650   8.173
        Known (#554)                                            *NEW* (Placed in 633)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 588_U and 621_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5229999999918391E-003
 Double-ended search iterations= 40 RMS= 0.0496 Dev= 4.86% S= 1.32 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.52783161455702     

 >>>>>  Path run for ts 445 ...
 path> golden section + pushoff, energy, delta, step:     -168.528600151355       -0.768536797636443E-03    0.584325272300674E-01
 Plus  side of path:                      81 steps. Energy=    -168.5315447       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.545537388236       -0.177057736788413E-01   -0.196437190499742    
 Minus side of path:                      72 steps. Energy=    -168.6138662       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5315447 0.37131E-02     -168.5278316 0.86035E-01     -168.6138662   0.703   0.525   2.791  13.616
        *NEW* (Placed in 634)                                   Known (#588)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 389_S and 588_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    9.9699999999955935E-003
 Double-ended search iterations= 60 RMS= 0.1209 Dev= 6.27% S= 2.36 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.86038609141096     

 >>>>>  Path run for ts 446 ...
 path> golden section + pushoff, energy, delta, step:     -167.870556432020       -0.101703406092213E-01    0.161374212752820    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8091710018E-01
 Plus  side of path:                     101 steps. Energy=    -168.9464267       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.877050879898       -0.166647884875033E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7261947687E-01
 Minus side of path:                      97 steps. Energy=    -168.5089170       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9464267  1.0860         -167.8603861 0.64853         -168.5089170   3.270   1.454   2.877  13.207
        Known (#564)                                            *NEW* (Placed in 635)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 635 minima and 446 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    159 steps with      7 missing connections, weight=     39.534    
 decide> The unconnected minima in the chain and their distances are:
    83        2.69   577   596        1.73   614   193        1.03   607   607        1.57   562   540        1.45   492   621        0.89   634   634        1.58   389 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 577_U using 5 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    3.0084000000002220E-002
 Double-ended search iterations= 100 RMS= 0.3874 Dev= 16.44% S= 7.85 time= 0.03
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.16
 Energies:
  -165.89741343154751     
  -165.02973724964747     

 >>>>>  Path run for ts 447 ...
 path> golden section + pushoff, energy, delta, step:     -165.933823993544       -0.364105619967461E-01    0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -167.3117449       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.930165002189       -0.327515706416079E-01   -0.199689437999062    
 Minus side of path:                      91 steps. Energy=    -166.0944735       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3117449  1.4143         -165.8974134 0.19706         -166.0944735   2.817   1.722   2.331  16.302
        *NEW* (Placed in 636)                                   *NEW* (Placed in 637)
 Connection established between members of the U set.

 >>>>>  Path run for ts 448 ...
 path> golden section + pushoff, energy, delta, step:     -165.112876650819       -0.831394011711666E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -168.8081856       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.064374215954       -0.346369663069197E-01   -0.199689437999062    
 Minus side of path:                     109 steps. Energy=    -167.8711631       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8081856  3.7784         -165.0297372  2.8414         -167.8711631   6.294   2.132   1.628  23.344
        *NEW* (Placed in 638)                                   *NEW* (Placed in 639)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 596_U and 614_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.0072000000008074E-002
 Double-ended search iterations= 60 RMS= 0.1057 Dev= 9.73% S= 2.84 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.89645449158741     
 isnewts> transition state is the same as number      424 energy=     -168.8964544916
 tryconnect> Will not repeat search for TS      1 same as TS    424

 tryconnect> 40-iteration DNEB run for minima 193_U and 607_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5060000000063383E-003
 Double-ended search iterations= 40 RMS= 0.0203 Dev= 1.97% S= 1.13 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.43288847979397     
 isnewts> transition state is the same as number      440 energy=     -168.4328884798
 tryconnect> Will not repeat search for TS      1 same as TS    440

 tryconnect> 60-iteration DNEB run for minima 562_U and 607_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    1.0055000000008363E-002
 Double-ended search iterations= 60 RMS= 0.0247 Dev= 2.05% S= 2.00 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.02862984062688     
 isnewts> transition state is the same as number      419 energy=     -168.0286298406
 tryconnect> Will not repeat search for TS      1 same as TS    419

 tryconnect> 40-iteration DNEB run for minima 492_U and 540_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.4930000000107384E-003
 Double-ended search iterations= 40 RMS= 0.1051 Dev= 7.68% S= 2.20 time= 0.00
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6250685575E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6305955343E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -167.55421401406511     

 >>>>>  Path run for ts 449 ...
 path> golden section + pushoff, energy, delta, step:     -167.555387099534       -0.117308546913364E-02    0.639320224960106E-01
 Plus  side of path:                      94 steps. Energy=    -167.6032929       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.581591253592       -0.273772395268281E-01   -0.199689437999062    
 Minus side of path:                      95 steps. Energy=    -168.9902851       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6032929 0.49079E-01     -167.5542140  1.4361         -168.9902851   3.166   1.410   2.792  13.609
        *NEW* (Placed in 640)                                   *NEW* (Placed in 641)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 621_U and 634_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6540000000021564E-003
 Double-ended search iterations= 40 RMS= 0.0232 Dev= 3.69% S= 1.02 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.51544036325393     

 >>>>>  Path run for ts 450 ...
 path> golden section + pushoff, energy, delta, step:     -168.521420659056       -0.598029580157800E-02    0.129800730761211    
 Plus  side of path:                      80 steps. Energy=    -168.5315447       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.537221621784       -0.217812585304387E-01   -0.193422191257408    
 Minus side of path:                      97 steps. Energy=    -169.0858989       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5315447 0.16104E-01     -168.5154404 0.57046         -169.0858989   1.880   0.890   2.596  14.640
        Known (#634)                                            Known (#621)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 389_S and 634_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.1499999999998067E-002
 Double-ended search iterations= 60 RMS= 0.0601 Dev= 6.28% S= 2.32 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6261424472E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7728245660E-01
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.14
 Energies:
  -168.52783161455707     
 isnewts> transition state is the same as number      445 energy=     -168.5278316146
 tryconnect> Will not repeat search for TS      1 same as TS    445
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 641 minima and 450 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    155 steps with      6 missing connections, weight=     39.583    
 decide> The unconnected minima in the chain and their distances are:
   118        2.43   369   368        2.23   324   193        0.94   598   598        1.72   587   540        1.51   580   589        1.84   389 
 

 tryconnect> 80-iteration DNEB run for minima 118_F and 369_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.6241999999996324E-002
 Double-ended search iterations= 80 RMS= 0.1622 Dev= 19.88% S= 4.67 time= 0.03
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -166.64346884590856     
 isnewts> transition state is the same as number      273 energy=     -166.6434688459
 tryconnect> Will not repeat search for TS      1 same as TS    273

 tryconnect> 80-iteration DNEB run for minima 324_U and 368_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.6190999999997189E-002
 Double-ended search iterations= 80 RMS= 0.2076 Dev= 18.59% S= 5.09 time= 0.03
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.40721248703034     

 >>>>>  Path run for ts 451 ...
 path> golden section + pushoff, energy, delta, step:     -167.487751975764       -0.805394887338196E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3020234285E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5940591364E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2362457807E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4722686769E-01
 Plus  side of path:                     192 steps. Energy=    -170.7131010       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.469470494182       -0.622580071512004E-01   -0.199689437999062    
 Minus side of path:                     129 steps. Energy=    -168.3474863       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7131010  3.3059         -167.4072125 0.94027         -168.3474863   7.894   2.662   2.003  18.968
        Known (#323)                                            *NEW* (Placed in 642)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 193_U and 598_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6510000000097307E-003
 Double-ended search iterations= 40 RMS= 0.0930 Dev= 1.07% S= 1.00 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -169.70898980796116     

 >>>>>  Path run for ts 452 ...
 path> golden section + pushoff, energy, delta, step:     -169.731447596302       -0.224577883410291E-01    0.115786741005609    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4608044606E-01
 Plus  side of path:                      62 steps. Energy=    -170.3717653       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.883078109580       -0.174088301618497       -0.199689437999062    
 Minus side of path:                      45 steps. Energy=    -170.1994896       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3717653 0.66278         -169.7089898 0.49050         -170.1994896   1.581   0.943  30.869   1.231
        Known (#598)                                            Known (#193)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 587_U and 598_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.0508000000001516E-002
 Double-ended search iterations= 60 RMS= 0.1715 Dev= 22.39% S= 3.08 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.99579088610542     

 >>>>>  Path run for ts 453 ...
 path> golden section + pushoff, energy, delta, step:     -168.005615511631       -0.982462552551056E-02    0.141330224512252    
 Plus  side of path:                      88 steps. Energy=    -168.3638043       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.060728117179       -0.649372310736851E-01   -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -171.3573395       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3638043 0.36801         -167.9957909  3.3615         -171.3573395   5.385   2.346   1.645  23.100
        *NEW* (Placed in 643)                                   Known (#237)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 540_U and 580_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.2234000000006517E-002
 Double-ended search iterations= 60 RMS= 0.1409 Dev= 12.52% S= 2.08 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.93130834616315     
 isnewts> transition state is the same as number      396 energy=     -166.9313083462
 tryconnect> Will not repeat search for TS      1 same as TS    396

 tryconnect> 60-iteration DNEB run for minima 389_S and 589_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.0005000000006703E-002
 Double-ended search iterations= 60 RMS= 0.1001 Dev= 5.58% S= 2.77 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5894077170E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2106512852E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -168.14482473789289     
 isnewts> transition state is the same as number      405 energy=     -168.1448247379
 tryconnect> Will not repeat search for TS      1 same as TS    405
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 643 minima and 453 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    154 steps with      5 missing connections, weight=     38.729    
 decide> The unconnected minima in the chain and their distances are:
   118        3.04   324   598        1.85   469   540        1.58   619   588        0.44   609   609        1.62   389 
 

 tryconnect> 120-iteration DNEB run for minima 118_F and 324_U using 6 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    5.2633000000000152E-002
 Double-ended search iterations= 120 RMS= 0.4394 Dev= 15.69% S= 7.70 time= 0.05
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2775179164E-01
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.21
 Energies:
  -168.65294750891968     
  -166.93286038064858     

 >>>>>  Path run for ts 454 ...
 path> golden section + pushoff, energy, delta, step:     -168.709690779497       -0.567432705777833E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -168.7553089       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.683345257120       -0.303977482003006E-01   -0.199689437999062    
 Minus side of path:                      94 steps. Energy=    -168.8878657       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7553089 0.10236         -168.6529475 0.23492         -168.8878657   1.763   1.205   4.011   9.474
        *NEW* (Placed in 644)                                   Known (#623)
 Connection established between members of the U set.

 >>>>>  Path run for ts 455 ...
 path> golden section + pushoff, energy, delta, step:     -166.966842443814       -0.339820631656949E-01    0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -167.2132993       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.951018007947       -0.181576272985069E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2289689665E-01
 Minus side of path:                      86 steps. Energy=    -167.9482808       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2132993 0.28044         -166.9328604  1.0154         -167.9482808   2.133   1.260   4.182   9.087
        *NEW* (Placed in 645)                                   *NEW* (Placed in 646)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 469_U and 598_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.3068999999987341E-002
 Double-ended search iterations= 60 RMS= 0.0434 Dev= 5.52% S= 2.62 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.77444465087748     

 >>>>>  Path run for ts 456 ...
 path> golden section + pushoff, energy, delta, step:     -167.813580294069       -0.391356431919689E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5009311009E-01
 Plus  side of path:                     123 steps. Energy=    -171.3573395       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.779545334104       -0.510068322665802E-02   -0.121907360263343    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2241716866E-01
 Minus side of path:                      87 steps. Energy=    -167.9949080       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3573395  3.5829         -167.7744447 0.22046         -167.9949080   4.932   2.158   1.813  20.956
        Known (#237)                                            Known (#587)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 540_U and 619_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0507000000004041E-002
 Double-ended search iterations= 60 RMS= 0.0650 Dev= 6.38% S= 2.30 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -167.24415994384137     
 isnewts> transition state is the same as number      444 energy=     -167.2441599438
 tryconnect> Will not repeat search for TS      1 same as TS    444

 tryconnect> 40-iteration DNEB run for minima 588_U and 609_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.4939999999940028E-003
 Double-ended search iterations= 40 RMS= 0.0044 Dev= 0.65% S= 0.45 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.60433308534039     

 >>>>>  Path run for ts 457 ...
 path> golden section + pushoff, energy, delta, step:     -168.648599019218       -0.442659338776537E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -168.6968266       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.609977917784       -0.564483244352232E-02   -0.900966299992066E-01
 Minus side of path:                      64 steps. Energy=    -168.6138662       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6968266 0.92493E-01     -168.6043331 0.95331E-02     -168.6138662   0.554   0.437   5.468   6.949
        Known (#609)                                            Known (#588)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 389_S and 609_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.0379000000000360E-002
 Double-ended search iterations= 60 RMS= 0.1501 Dev= 6.52% S= 2.20 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -166.82382311063199     

 >>>>>  Path run for ts 458 ...
 path> golden section + pushoff, energy, delta, step:     -166.843599383677       -0.197762730445845E-01    0.142956348262234    
 Plus  side of path:                      73 steps. Energy=    -166.8682283       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.899316907754       -0.754937971224194E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5249929242E-01
 Minus side of path:                      80 steps. Energy=    -168.2479192       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8682283 0.44405E-01     -166.8238231  1.4241         -168.2479192   1.996   1.222   5.888   6.454
        *NEW* (Placed in 647)                                   *NEW* (Placed in 648)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 648 minima and 458 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    150 steps with      6 missing connections, weight=     33.426    
 decide> The unconnected minima in the chain and their distances are:
    83        2.11   394   478        1.88   645   646        1.79   324   598        1.07   643   365        1.99   647   647        0.89   389 
 

 tryconnect> 80-iteration DNEB run for minima 83_F and 394_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.8321000000000254E-002
 Double-ended search iterations= 80 RMS= 0.0681 Dev= 3.76% S= 3.70 time= 0.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.15859813232692     
 isnewts> transition state is the same as number      256 energy=     -166.1585981323
 tryconnect> Will not repeat search for TS      1 same as TS    256

 tryconnect> 60-iteration DNEB run for minima 478_U and 645_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0508000000001516E-002
 Double-ended search iterations= 60 RMS= 0.1568 Dev= 5.90% S= 3.23 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.59160953108972     
 isnewts> transition state is the same as number      400 energy=     -166.5916095311
 tryconnect> Will not repeat search for TS      1 same as TS    400

 tryconnect> 60-iteration DNEB run for minima 324_U and 646_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.1387999999996623E-002
 Double-ended search iterations= 60 RMS= 0.0957 Dev= 5.58% S= 2.87 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          3
 DNEB run yielded 2 true transition state(s) time=      0.12
 Energies:
  -167.73820353758975     
  -167.32127748963725     

 >>>>>  Path run for ts 459 ...
 path> golden section + pushoff, energy, delta, step:     -167.779294422797       -0.410908852072396E-01    0.197442190247286    
 Plus  side of path:                      63 steps. Energy=    -167.8128835       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.752245314791       -0.140417772008448E-01   -0.146592471507916    
 Minus side of path:                      91 steps. Energy=    -168.1179479       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8128835 0.74680E-01     -167.7382035 0.37974         -168.1179479   1.728   0.997   3.685  10.311
        *NEW* (Placed in 649)                                   *NEW* (Placed in 650)
 Connection established between members of the U set.

 >>>>>  Path run for ts 460 ...
 path> golden section + pushoff, energy, delta, step:     -167.425753011391       -0.104475521753756        0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -167.9482808       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.388541705765       -0.672642161280521E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7765708804E-01
 Minus side of path:                      82 steps. Energy=    -168.0751967       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9482808 0.62700         -167.3212775 0.75392         -168.0751967   1.842   1.156   5.603   6.783
        Known (#646)                                            *NEW* (Placed in 651)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 598_U and 643_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.6150000000011460E-003
 Double-ended search iterations= 40 RMS= 0.1338 Dev= 8.88% S= 1.45 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.55893517480609     
 isnewts> transition state is the same as number      413 energy=     -168.5589351748
 tryconnect> Will not repeat search for TS      1 same as TS    413

 tryconnect> 60-iteration DNEB run for minima 365_U and 647_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.0809999999992215E-002
 Double-ended search iterations= 60 RMS= 0.1246 Dev= 26.38% S= 3.94 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -166.76456565025444     

 >>>>>  Path run for ts 461 ...
 path> golden section + pushoff, energy, delta, step:     -166.801603273608       -0.370376233538536E-01    0.196674438757985    
 Plus  side of path:                     117 steps. Energy=    -169.0858989       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.853749110730       -0.891834604758799E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -167.4195210       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0858989  2.3213         -166.7645657 0.65496         -167.4195210   4.621   2.027   1.659  22.909
        Known (#621)                                            *NEW* (Placed in 652)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 389_S and 647_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5269999999959509E-003
 Double-ended search iterations= 40 RMS= 0.0737 Dev= 3.28% S= 1.08 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.21005972937570     

 >>>>>  Path run for ts 462 ...
 path> golden section + pushoff, energy, delta, step:     -166.289640685895       -0.795809565191234E-01    0.199689437999062    
 Plus  side of path:                     101 steps. Energy=    -166.8682283       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.237837919671       -0.277781902949528E-01   -0.168262583507560    
 Minus side of path:                      75 steps. Energy=    -166.2628216       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8682283 0.65817         -166.2100597 0.52762E-01     -166.2628216   1.912   0.889   2.565  14.813
        Known (#647)                                            Known (#389)
 Unconnected minimum 647 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 652 minima and 462 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    150 steps with      5 missing connections, weight=     31.139    
 decide> The unconnected minima in the chain and their distances are:
    83        2.33   559   558        1.58   645   651        1.28   324   193        1.39   643   540        2.13   647 
 

 tryconnect> 80-iteration DNEB run for minima 83_F and 559_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.1852000000009753E-002
 Double-ended search iterations= 80 RMS= 0.1436 Dev= 8.42% S= 4.45 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4134429167E-01
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.13
 Energies:
  -167.14726019814185     
  -166.71137457389602     

 >>>>>  Path run for ts 463 ...
 path> golden section + pushoff, energy, delta, step:     -167.185692563669       -0.384323655267735E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3702883829E-01
 Plus  side of path:                     157 steps. Energy=    -168.9923063       time=       0.03
 path> golden section - pushoff, energy, delta, step:     -167.175006179864       -0.277459817224610E-01   -0.199689437999062    
 Minus side of path:                     116 steps. Energy=    -167.8774460       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9923063  1.8450         -167.1472602 0.73019         -167.8774460   6.091   2.213   3.346  11.356
        *NEW* (Placed in 653)                                   *NEW* (Placed in 654)
 Connection established between members of the U set.

 >>>>>  Path run for ts 464 ...
 path> golden section + pushoff, energy, delta, step:     -166.758154736157       -0.467801622605180E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7779867699E-01
 Plus  side of path:                     128 steps. Energy=    -167.0321423       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.718637863188       -0.726328929178521E-02   -0.110140618258474    
 Minus side of path:                      70 steps. Energy=    -166.7217923       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0321423 0.32077         -166.7113746 0.10418E-01     -166.7217923   1.607   0.978   2.827  13.443
        *NEW* (Placed in 655)                                   *NEW* (Placed in 656)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 558_U and 645_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.1528999999995904E-002
 Double-ended search iterations= 60 RMS= 0.0958 Dev= 5.53% S= 2.88 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1473969903E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3079773729E-01
 Converged to TS (number of iterations):         10
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7009821742E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4949814418E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7993052925E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4061499772E-01
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=      0.23
 Energies:
  -167.78230710956015     
  -167.52792794606930     

 >>>>>  Path run for ts 465 ...
 path> golden section + pushoff, energy, delta, step:     -167.886090433125       -0.103783323564954        0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -168.2463385       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.857148833822       -0.748417242614039E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6800818357E-01
 Minus side of path:                      77 steps. Energy=    -169.4231685       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2463385 0.46403         -167.7823071  1.6409         -169.4231685   2.613   1.340   3.722  10.211
        Known (#585)                                            *NEW* (Placed in 657)
 Connection established between members of the U set.

 >>>>>  Path run for ts 466 ...
 path> golden section + pushoff, energy, delta, step:     -167.564646640522       -0.367186944523610E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -168.4216688       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.548677227840       -0.207492817710317E-01   -0.197442190247286    
 Minus side of path:                      77 steps. Energy=    -168.2459051       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4216688 0.89374         -167.5279279 0.71798         -168.2459051   3.517   1.692   2.141  17.749
        *NEW* (Placed in 658)                                   *NEW* (Placed in 659)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 324_U and 651_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.8669999999901847E-003
 Double-ended search iterations= 40 RMS= 0.0921 Dev= 6.83% S= 1.76 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.53815861109078     

 >>>>>  Path run for ts 467 ...
 path> golden section + pushoff, energy, delta, step:     -167.647136948118       -0.108978337027622        0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -168.0751967       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.623401338770       -0.852427276795140E-01   -0.199689437999062    
 Minus side of path:                      91 steps. Energy=    -168.1179479       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0751967 0.53704         -167.5381586 0.57979         -168.1179479   2.509   1.381   2.326  16.334
        Known (#651)                                            Known (#650)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 193_U and 643_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    8.2859999999982392E-003
 Double-ended search iterations= 40 RMS= 0.1450 Dev= 13.73% S= 2.10 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.55893517480615     
 isnewts> transition state is the same as number      413 energy=     -168.5589351748
 tryconnect> Will not repeat search for TS      1 same as TS    413

 tryconnect> 80-iteration DNEB run for minima 540_U and 647_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    2.1024999999994520E-002
 Double-ended search iterations= 80 RMS= 0.1380 Dev= 9.71% S= 3.58 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -164.53592860139833     
 isnewts> transition state is the same as number      283 energy=     -164.5359286014
 tryconnect> Will not repeat search for TS      1 same as TS    283
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 659 minima and 467 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    162 steps with      6 missing connections, weight=     29.429    
 decide> The unconnected minima in the chain and their distances are:
    83        2.09   656   655        1.83   645   650        0.84   324   597        1.40   643   365        1.59   580   634        1.34   647 
 

 tryconnect> 80-iteration DNEB run for minima 83_F and 656_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.7296000000006870E-002
 Double-ended search iterations= 80 RMS= 0.1726 Dev= 17.80% S= 4.02 time= 0.03
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -167.46027619698475     

 >>>>>  Path run for ts 468 ...
 path> golden section + pushoff, energy, delta, step:     -167.555204195748       -0.949279987630121E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -168.7833548       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.553267836545       -0.929916395606369E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -169.1577406       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7833548  1.3231         -167.4602762  1.6975         -169.1577406   4.309   1.613   4.922   7.721
        *NEW* (Placed in 660)                                   *NEW* (Placed in 661)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 645_U and 655_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    9.9519999999984066E-003
 Double-ended search iterations= 60 RMS= 0.0979 Dev= 1.24% S= 3.23 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6148417830E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -166.76248833601520     
 isnewts> transition state is the same as number      375 energy=     -166.7624883360
 tryconnect> Will not repeat search for TS      1 same as TS    375

 tryconnect> 40-iteration DNEB run for minima 324_U and 650_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.6140000000036707E-003
 Double-ended search iterations= 40 RMS= 0.0436 Dev= 6.04% S= 1.00 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.03573471281476     

 >>>>>  Path run for ts 469 ...
 path> golden section + pushoff, energy, delta, step:     -168.057950873825       -0.222161610099647E-01    0.161611461010500    
 Plus  side of path:                      78 steps. Energy=    -168.1179479       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.066735847408       -0.310011345933390E-01   -0.168883707510131    
 Minus side of path:                      71 steps. Energy=    -168.1055193       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1179479 0.82213E-01     -168.0357347 0.69785E-01     -168.1055193   0.773   0.584   4.930   7.709
        Known (#650)                                            *NEW* (Placed in 662)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 597_U and 643_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6219999999976835E-003
 Double-ended search iterations= 40 RMS= 0.0377 Dev= 1.68% S= 1.56 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8994981452E-01
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.75753382315500     

 >>>>>  Path run for ts 470 ...
 path> golden section + pushoff, energy, delta, step:     -168.808142777219       -0.506089540637618E-01    0.199689437999062    
 Plus  side of path:                      60 steps. Energy=    -169.0008784       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.879623642827       -0.122089819672027       -0.199689437999062    
 Minus side of path:                      58 steps. Energy=    -171.2948787       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0008784 0.24334         -168.7575338  2.5373         -171.2948787   2.107   1.283   5.397   7.040
        *NEW* (Placed in 663)                                   Known (#597)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 365_U and 580_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.0855000000006498E-002
 Double-ended search iterations= 60 RMS= 0.2273 Dev= 12.94% S= 2.28 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.83852913233491     

 >>>>>  Path run for ts 471 ...
 path> golden section + pushoff, energy, delta, step:     -167.901584251458       -0.630551191229927E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -168.0342698       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.850786448058       -0.122573157229056E-01   -0.150228594756755    
 Minus side of path:                      89 steps. Energy=    -167.8823003       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0342698 0.19574         -167.8385291 0.43771E-01     -167.8823003   1.005   0.757   4.544   8.363
        Known (#579)                                            Known (#619)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 634_U and 647_S using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.8239999999992733E-003
 Double-ended search iterations= 40 RMS= 0.1456 Dev= 3.91% S= 1.92 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8145072470E-01
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.86038609141093     
 isnewts> transition state is the same as number      446 energy=     -167.8603860914
 tryconnect> Will not repeat search for TS      1 same as TS    446
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 663 minima and 471 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    170 steps with      8 missing connections, weight=     28.027    
 decide> The unconnected minima in the chain and their distances are:
    83        1.61   294   293        1.30   267   394        1.89   645   662        0.52   324   663        0.74   643   540        1.23   555   554        0.41   579   588        1.41   647 
 

 tryconnect> 60-iteration DNEB run for minima 83_F and 294_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.1730000000000018E-002
 Double-ended search iterations= 60 RMS= 0.0802 Dev= 16.00% S= 2.44 time= 0.01
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5917263212E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.46567382776672     

 >>>>>  Path run for ts 472 ...
 path> golden section + pushoff, energy, delta, step:     -167.608774260448       -0.143100432680910        0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -168.3100345       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.590874617444       -0.125200789677706       -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8385618400E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4179422837E-01
 Minus side of path:                     148 steps. Energy=    -169.2287950       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3100345 0.84436         -167.4656738  1.7631         -169.2287950   4.762   2.077   4.157   9.140
        *NEW* (Placed in 664)                                   Known (#611)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 267_U and 293_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5240000000035252E-003
 Double-ended search iterations= 40 RMS= 0.0395 Dev= 2.10% S= 1.55 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -166.97780324993289     

 >>>>>  Path run for ts 473 ...
 path> golden section + pushoff, energy, delta, step:     -167.005291948033       -0.274886981004272E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5450009842E-01
 Plus  side of path:                     141 steps. Energy=    -169.0011488       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.983230701029       -0.542745109581233E-02   -0.124922359505891    
 Minus side of path:                      72 steps. Energy=    -166.9896521       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0011488  2.0233         -166.9778032 0.11849E-01     -166.9896521   3.837   1.684   3.911   9.716
        Known (#626)                                            Known (#267)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 394_U and 645_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.0854999999992287E-002
 Double-ended search iterations= 60 RMS= 0.0876 Dev= 2.78% S= 2.97 time= 0.01
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1125954543E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -166.64378820904889     

 >>>>>  Path run for ts 474 ...
 path> golden section + pushoff, energy, delta, step:     -166.679688331730       -0.359001226814826E-01    0.184286572756696    
 Plus  side of path:                      74 steps. Energy=    -166.7217923       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.722571098700       -0.787828896511087E-01   -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -166.8576417       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7217923 0.78004E-01     -166.6437882 0.21385         -166.8576417   1.006   0.671   3.378  11.248
        Known (#656)                                            Known (#478)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 324_U and 662_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5269999999959509E-003
 Double-ended search iterations= 40 RMS= 0.0071 Dev= 2.38% S= 0.56 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.88962187731363     

 >>>>>  Path run for ts 475 ...
 path> golden section + pushoff, energy, delta, step:     -167.979362021861       -0.897401445475907E-01    0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -168.1055193       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.894449946985       -0.482806967116289E-02   -0.714415172482122E-01
 Minus side of path:                      71 steps. Energy=    -167.8967879       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1055193 0.21590         -167.8896219 0.71660E-02     -167.8967879   0.737   0.519   9.326   4.075
        Known (#662)                                            Known (#324)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 643_U and 663_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.7399999999981901E-003
 Double-ended search iterations= 40 RMS= 0.0068 Dev= 1.35% S= 0.77 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.35081484338195     

 >>>>>  Path run for ts 476 ...
 path> golden section + pushoff, energy, delta, step:     -168.464925543253       -0.114110699871020        0.199689437999062    
 Plus  side of path:                      64 steps. Energy=    -169.0008784       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.356096550269       -0.528170688670571E-02   -0.809610114938148E-01
 Minus side of path:                      67 steps. Energy=    -168.3638043       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0008784 0.65006         -168.3508148 0.12989E-01     -168.3638043   1.080   0.736   3.133  12.129
        Known (#663)                                            Known (#643)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 540_U and 555_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.9829999999957408E-003
 Double-ended search iterations= 40 RMS= 0.0590 Dev= 3.13% S= 1.39 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -167.22980574051303     

 >>>>>  Path run for ts 477 ...
 path> golden section + pushoff, energy, delta, step:     -167.251951186430       -0.221454459173174E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6433435612E-01
 Plus  side of path:                     132 steps. Energy=    -168.0342698       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.256646672186       -0.268409316732914E-01   -0.183665448754125    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8430014985E-03
 Minus side of path:                     146 steps. Energy=    -168.4962245       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0342698 0.80446         -167.2298057  1.2664         -168.4962245   5.632   2.132   5.449   6.974
        Known (#579)                                            Known (#633)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 554_U and 579_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5399999999915508E-003
 Double-ended search iterations= 40 RMS= 0.0017 Dev= 0.21% S= 0.41 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.00954821207515     

 >>>>>  Path run for ts 478 ...
 path> golden section + pushoff, energy, delta, step:     -168.010970130660       -0.142191858475371E-02    0.101004999741443    
 Plus  side of path:                      77 steps. Energy=    -168.0342698       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.009671093215       -0.122881139589026E-03   -0.383885389832666E-01
 Minus side of path:                      62 steps. Energy=    -168.0097641       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0342698 0.24722E-01     -168.0095482 0.21590E-03     -168.0097641   0.487   0.408   4.370   8.696
        Known (#579)                                            Known (#554)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 588_U and 647_S using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    4.6310000000033824E-003
 Double-ended search iterations= 40 RMS= 0.3037 Dev= 7.02% S= 1.81 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -167.71089225322993     

 >>>>>  Path run for ts 479 ...
 path> golden section + pushoff, energy, delta, step:     -167.747657550583       -0.367652973531278E-01    0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -167.9665225       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.756580231345       -0.456879781154385E-01   -0.199689437999062    
 Minus side of path:                      92 steps. Energy=    -168.5089170       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9665225 0.25563         -167.7108923 0.79802         -168.5089170   2.755   1.391   2.375  16.000
        *NEW* (Placed in 665)                                   Known (#635)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 665 minima and 479 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    171 steps with      4 missing connections, weight=     19.312    
 decide> The unconnected minima in the chain and their distances are:
    83        1.48   627   656        1.94   645   540        1.30   554   609        1.45   647 
 

 tryconnect> 40-iteration DNEB run for minima 83_F and 627_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6379999999999200E-003
 Double-ended search iterations= 40 RMS= 0.0884 Dev= 4.35% S= 2.03 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.47656354715627     
 isnewts> transition state is the same as number      438 energy=     -165.4765635472
 tryconnect> Will not repeat search for TS      1 same as TS    438

 tryconnect> 60-iteration DNEB run for minima 645_U and 656_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.1722000000006005E-002
 Double-ended search iterations= 60 RMS= 0.0657 Dev= 3.16% S= 3.24 time= 0.01
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.59160953108966     
 isnewts> transition state is the same as number      400 energy=     -166.5916095311
 tryconnect> Will not repeat search for TS      1 same as TS    400

 tryconnect> 40-iteration DNEB run for minima 540_U and 554_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    5.2820000000082246E-003
 Double-ended search iterations= 40 RMS= 0.0729 Dev= 4.60% S= 1.60 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3636370349E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -167.24415994383975     
 isnewts> transition state is the same as number      444 energy=     -167.2441599438
 tryconnect> Will not repeat search for TS      1 same as TS    444

 tryconnect> 40-iteration DNEB run for minima 609_U and 647_S using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.9999999999954525E-003
 Double-ended search iterations= 40 RMS= 0.0793 Dev= 3.23% S= 1.75 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.86038609140564     
 isnewts> transition state is the same as number      446 energy=     -167.8603860914
 tryconnect> Will not repeat search for TS      1 same as TS    446
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 665 minima and 479 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    168 steps with      5 missing connections, weight=     21.485    
 decide> The unconnected minima in the chain and their distances are:
   118        1.65   627   655        0.42   559   559        1.76   645   540        1.31   390   620        1.66   647 
 

 tryconnect> 60-iteration DNEB run for minima 118_F and 627_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    9.9119999999999209E-003
 Double-ended search iterations= 60 RMS= 0.2523 Dev= 2.53% S= 2.68 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8486573875E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3911471747E-03
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=      0.14
 Energies:
  -165.47656354715721     
 isnewts> transition state is the same as number      438 energy=     -165.4765635472
 tryconnect> Will not repeat search for TS      1 same as TS    438

 tryconnect> 40-iteration DNEB run for minima 559_U and 655_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6400000000090813E-003
 Double-ended search iterations= 40 RMS= 0.0025 Dev= 0.54% S= 0.44 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.96471879598175     

 >>>>>  Path run for ts 480 ...
 path> golden section + pushoff, energy, delta, step:     -166.993763797506       -0.290450015241390E-01    0.164863708517872    
 Plus  side of path:                      64 steps. Energy=    -167.0321423       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.971454677194       -0.673588121202329E-02   -0.911016297491310E-01
 Minus side of path:                      70 steps. Energy=    -166.9799718       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0321423 0.67424E-01     -166.9647188 0.15253E-01     -166.9799718   0.538   0.424  10.331   3.678
        Known (#655)                                            Known (#559)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 559_U and 645_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.0967999999991207E-002
 Double-ended search iterations= 60 RMS= 0.1233 Dev= 6.36% S= 2.94 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -166.67780588993540     

 >>>>>  Path run for ts 481 ...
 path> golden section + pushoff, energy, delta, step:     -166.689330621874       -0.115247319385219E-01    0.159364213258295    
 Plus  side of path:                      85 steps. Energy=    -166.8454913       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.680553714189       -0.274782425313447E-02   -0.849810104836925E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4472205561E-01
 Minus side of path:                     125 steps. Energy=    -168.6352384       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8454913 0.16769         -166.6778059  1.9574         -168.6352384   4.390   1.566   2.706  14.043
        *NEW* (Placed in 666)                                   *NEW* (Placed in 667)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 390_U and 540_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    4.8390000000040345E-003
 Double-ended search iterations= 40 RMS= 0.0810 Dev= 7.80% S= 1.78 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -167.24415994384040     
 isnewts> transition state is the same as number      444 energy=     -167.2441599438
 tryconnect> Will not repeat search for TS      1 same as TS    444

 tryconnect> 60-iteration DNEB run for minima 620_U and 647_S using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.0761000000002241E-002
 Double-ended search iterations= 60 RMS= 0.1038 Dev= 3.98% S= 2.75 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1240935028E-01
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.16
 Energies:
  -167.26194991758723     

 >>>>>  Path run for ts 482 ...
 path> golden section + pushoff, energy, delta, step:     -167.337753450000       -0.758035324127775E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4706797024E-01
 Plus  side of path:                     136 steps. Energy=    -168.3335330       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.307708644967       -0.457587273793365E-01   -0.177398202010570    
 Minus side of path:                     117 steps. Energy=    -168.2997120       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3335330  1.0716         -167.2619499  1.0378         -168.2997120   5.573   1.972   3.508  10.832
        Known (#510)                                            Known (#625)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 667 minima and 482 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    175 steps with      5 missing connections, weight=     24.863    
 decide> The unconnected minima in the chain and their distances are:
    83        2.10   626   558        1.31   585   584        1.24   645   365        1.40   555   589        1.71   647 
 

 tryconnect> 80-iteration DNEB run for minima 83_F and 626_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.9013999999998532E-002
 Double-ended search iterations= 80 RMS= 0.1326 Dev= 18.58% S= 4.25 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.12418896496047     
 isnewts> transition state is the same as number      189 energy=     -167.1241889650
 tryconnect> Will not repeat search for TS      1 same as TS    189

 tryconnect> 40-iteration DNEB run for minima 558_U and 585_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.5350000000041746E-003
 Double-ended search iterations= 40 RMS= 0.1158 Dev= 7.53% S= 1.64 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.65160910219697     

 >>>>>  Path run for ts 483 ...
 path> golden section + pushoff, energy, delta, step:     -166.722452781303       -0.708436791059341E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -167.1426531       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.715992375129       -0.643832729321332E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -166.8432186       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1426531 0.49104         -166.6516091 0.19161         -166.8432186   1.587   1.017   2.143  17.731
        *NEW* (Placed in 668)                                   Known (#558)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 584_U and 645_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.8419999999964602E-003
 Double-ended search iterations= 40 RMS= 0.1109 Dev= 7.86% S= 1.79 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.02557114088066     

 >>>>>  Path run for ts 484 ...
 path> golden section + pushoff, energy, delta, step:     -167.089931104367       -0.643599634868224E-01    0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -167.2132993       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.128719603110       -0.103148462229086       -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -168.1556372       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2132993 0.18773         -167.0255711  1.1301         -168.1556372   2.958   1.399   3.245  11.710
        Known (#645)                                            *NEW* (Placed in 669)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 365_U and 555_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    4.5140000000003511E-003
 Double-ended search iterations= 40 RMS= 0.1024 Dev= 6.39% S= 1.87 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8607517294E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3822367714E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3666356640E-01
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=      0.19
 Energies:
  -167.03285304670183     

 >>>>>  Path run for ts 485 ...
 path> golden section + pushoff, energy, delta, step:     -167.034871876531       -0.201882982926804E-02    0.118417864503614    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1529202340E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6385283371E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1571108754E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5226819864E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8752912444E-01
 Plus  side of path:                     254 steps. Energy=    -170.0285592       time=       0.05
 path> golden section - pushoff, energy, delta, step:     -167.033073533167       -0.220486465394742E-03   -0.534075284920841E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5765858449E-01
 Minus side of path:                     134 steps. Energy=    -167.1793491       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0285592  2.9957         -167.0328530 0.14650         -167.1793491   6.220   2.262   3.123  12.167
        *NEW* (Placed in 670)                                   *NEW* (Placed in 671)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 589_U and 647_S using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    1.5289999999993142E-002
 Double-ended search iterations= 60 RMS= 0.1590 Dev= 3.15% S= 2.37 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.71089225323018     
 isnewts> transition state is the same as number      479 energy=     -167.7108922532
 tryconnect> Will not repeat search for TS      1 same as TS    479
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 671 minima and 485 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    177 steps with      5 missing connections, weight=     24.511    
 decide> The unconnected minima in the chain and their distances are:
    83        1.48   627   668        1.64   645   365        1.60   492   609        0.77   625   665        1.22   647 
 

 tryconnect> 100-iteration DNEB run for minima 83_F and 627_U using 5 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.7249000000002752E-002
 Double-ended search iterations= 100 RMS= 0.1004 Dev= 8.14% S= 2.41 time= 0.04
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          3
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -165.45468949865682     
  -165.47656354715812     
 isnewts> transition state is the same as number      438 energy=     -165.4765635472
 tryconnect> Will not repeat search for TS      2 same as TS    438

 >>>>>  Path run for ts 486 ...
 path> golden section + pushoff, energy, delta, step:     -165.520090593839       -0.654010951822670E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7873592546E-01
 Plus  side of path:                     168 steps. Energy=    -169.0011488       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.511836035077       -0.571465364199071E-01   -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -166.3227454       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0011488  3.5465         -165.4546895 0.86806         -166.3227454   7.438   2.100   2.016  18.847
        Known (#626)                                            Known (#83)
 Unconnected minimum 626 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 645_U and 668_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.1473000000009392E-002
 Double-ended search iterations= 60 RMS= 0.0901 Dev= 14.59% S= 3.30 time= 0.01
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.53155440232663     

 >>>>>  Path run for ts 487 ...
 path> golden section + pushoff, energy, delta, step:     -166.656552112924       -0.124997710597199        0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -166.8979751       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.697913081715       -0.166358679388225       -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -168.3347694       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8979751 0.36642         -166.5315544  1.8032         -168.3347694   2.361   1.202   3.274  11.608
        *NEW* (Placed in 672)                                   *NEW* (Placed in 673)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 365_U and 492_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.1269999999996116E-002
 Double-ended search iterations= 60 RMS= 0.0818 Dev= 8.85% S= 2.59 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.06755372497943     

 >>>>>  Path run for ts 488 ...
 path> golden section + pushoff, energy, delta, step:     -167.147994201160       -0.804404761803141E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -167.6973874       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.162408982504       -0.948552575241308E-01   -0.199689437999062    
 Minus side of path:                      98 steps. Energy=    -167.6472167       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6973874 0.62983         -167.0675537 0.57966         -167.6472167   2.685   1.134   3.044  12.483
        Known (#492)                                            *NEW* (Placed in 674)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 609_U and 625_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.5439999999956626E-003
 Double-ended search iterations= 40 RMS= 0.0148 Dev= 4.18% S= 0.90 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.27237563166517     
 isnewts> transition state is the same as number      437 energy=     -168.2723756317
 tryconnect> Will not repeat search for TS      1 same as TS    437

 tryconnect> 40-iteration DNEB run for minima 647_S and 665_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5170000000069876E-003
 Double-ended search iterations= 40 RMS= 0.0602 Dev= 2.82% S= 1.50 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2032621907E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -167.85413881325070     

 >>>>>  Path run for ts 489 ...
 path> golden section + pushoff, energy, delta, step:     -167.860763313536       -0.662450028491435E-02    0.198063314249857    
 Plus  side of path:                      83 steps. Energy=    -168.1583062       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.857261365878       -0.312255262753069E-02   -0.147834719517340    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5098383916E-01
 Minus side of path:                     107 steps. Energy=    -168.5089170       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1583062 0.30417         -167.8541388 0.65478         -168.5089170   2.895   1.662   3.099  12.264
        *NEW* (Placed in 675)                                   Known (#635)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 675 minima and 489 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    160 steps with      2 missing connections, weight=     16.221    
 decide> The unconnected minima in the chain and their distances are:
   558        1.71   669   314        2.37   647 
 

 tryconnect> 60-iteration DNEB run for minima 558_F and 669_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.1885999999989849E-002
 Double-ended search iterations= 60 RMS= 0.0914 Dev= 9.76% S= 3.23 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.59160953108861     
 isnewts> transition state is the same as number      400 energy=     -166.5916095311
 tryconnect> Will not repeat search for TS      1 same as TS    400

 tryconnect> 80-iteration DNEB run for minima 314_U and 647_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.6116000000001804E-002
 Double-ended search iterations= 80 RMS= 0.0691 Dev= 7.17% S= 4.02 time= 0.03
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3703008353E-01
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.14
 Energies:
  -168.11520172799194     
 isnewts> transition state is the same as number      432 energy=     -168.1152017280
 tryconnect> Will not repeat search for TS      1 same as TS    432
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 675 minima and 489 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    176 steps with      5 missing connections, weight=     16.334    
 decide> The unconnected minima in the chain and their distances are:
   558        1.20   672   672        0.85   645   540        1.61   674   609        0.80   564   625        1.24   647 
 

 tryconnect> 40-iteration DNEB run for minima 558_F and 672_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.1229999999975462E-003
 Double-ended search iterations= 40 RMS= 0.0456 Dev= 2.33% S= 1.50 time= 0.01
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3500549350E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5975147161E-01
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -166.65160910219751     
 isnewts> transition state is the same as number      483 energy=     -166.6516091022
 tryconnect> Will not repeat search for TS      1 same as TS    483

 tryconnect> 40-iteration DNEB run for minima 645_U and 672_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    4.8859999999990578E-003
 Double-ended search iterations= 40 RMS= 0.0266 Dev= 4.19% S= 1.07 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.53155440232592     
 isnewts> transition state is the same as number      487 energy=     -166.5315544023
 tryconnect> Will not repeat search for TS      1 same as TS    487

 tryconnect> 60-iteration DNEB run for minima 540_U and 674_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.1054999999998927E-002
 Double-ended search iterations= 60 RMS= 0.0623 Dev= 12.40% S= 2.46 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.66297363231413     
 isnewts> transition state is the same as number      372 energy=     -167.6629736323
 tryconnect> Will not repeat search for TS      1 same as TS    372

 tryconnect> 40-iteration DNEB run for minima 564_U and 609_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5180000000044629E-003
 Double-ended search iterations= 40 RMS= 0.0409 Dev= 1.38% S= 0.83 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.64690105000568     

 >>>>>  Path run for ts 490 ...
 path> golden section + pushoff, energy, delta, step:     -168.673399696589       -0.264986465830646E-01    0.150228594756755    
 Plus  side of path:                      67 steps. Energy=    -168.6968266       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.737965379338       -0.910643293320277E-01   -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -168.9464267       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6968266 0.49926E-01     -168.6469011 0.29953         -168.9464267   1.059   0.798   4.383   8.670
        Known (#609)                                            Known (#564)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 625_U and 647_S using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.2750999999994406E-002
 Double-ended search iterations= 40 RMS= 0.0632 Dev= 1.52% S= 1.37 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.85413881325027     
 isnewts> transition state is the same as number      489 energy=     -167.8541388133
 tryconnect> Will not repeat search for TS      1 same as TS    489
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 675 minima and 490 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    176 steps with      4 missing connections, weight=     15.022    
 decide> The unconnected minima in the chain and their distances are:
   668        1.13   585   584        1.10   669   365        1.62   493   665        1.36   389 
 

 tryconnect> 40-iteration DNEB run for minima 585_U and 668_F using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    5.1200000000051205E-003
 Double-ended search iterations= 40 RMS= 0.0551 Dev= 3.89% S= 1.35 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.89253172381453     

 >>>>>  Path run for ts 491 ...
 path> golden section + pushoff, energy, delta, step:     -166.987052231336       -0.945205075215370E-01    0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -167.1426531       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.014354253527       -0.121822529712432       -0.199689437999062    
 Minus side of path:                      74 steps. Energy=    -168.2463385       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1426531 0.25012         -166.8925317  1.3538         -168.2463385   2.244   1.125   3.054  12.441
        Known (#668)                                            Known (#585)
 Unconnected minimum 585 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 584_F and 669_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    4.7930000000064865E-003
 Double-ended search iterations= 40 RMS= 0.0267 Dev= 3.63% S= 1.28 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7976448800E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -167.73542319648067     

 >>>>>  Path run for ts 492 ...
 path> golden section + pushoff, energy, delta, step:     -167.765989755505       -0.305665590244075E-01    0.168262583507560    
 Plus  side of path:                      99 steps. Energy=    -168.1556372       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.794540902206       -0.591177057249865E-01   -0.199689437999062    
 Minus side of path:                      71 steps. Energy=    -167.9225349       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1556372 0.42021         -167.7354232 0.18711         -167.9225349   2.500   1.203   5.974   6.361
        Known (#669)                                            *NEW* (Placed in 676)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 365_U and 493_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0459999999994807E-002
 Double-ended search iterations= 60 RMS= 0.1393 Dev= 11.82% S= 2.52 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.01336092563383     

 >>>>>  Path run for ts 493 ...
 path> golden section + pushoff, energy, delta, step:     -167.083144269432       -0.697833437982922E-01    0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -167.4065217       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.073584981636       -0.602240560019425E-01   -0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1429408034E-01
 Minus side of path:                      85 steps. Energy=    -168.0342698       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4065217 0.39316         -167.0133609  1.0209         -168.0342698   2.111   1.306   2.499  15.204
        Known (#493)                                            Known (#579)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 389_S and 665_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    6.8679999999972097E-003
 Double-ended search iterations= 40 RMS= 0.1600 Dev= 8.70% S= 1.94 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1989464883E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -167.87874236401547     

 >>>>>  Path run for ts 494 ...
 path> golden section + pushoff, energy, delta, step:     -167.960315470331       -0.815731063152612E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -169.3351167       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.886782128769       -0.803976475373247E-02   -0.107893370503887    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8830746012E-01
 Minus side of path:                      83 steps. Energy=    -168.5089170       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3351167  1.4564         -167.8787424 0.63017         -168.5089170   3.206   1.559   2.251  16.878
        *NEW* (Placed in 677)                                   Known (#635)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 677 minima and 494 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    182 steps with      3 missing connections, weight=     11.804    
 decide> The unconnected minima in the chain and their distances are:
   584        0.91   676   364        1.67   390   675        1.38   647 
 

 tryconnect> 40-iteration DNEB run for minima 584_F and 676_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    4.5599999999978991E-003
 Double-ended search iterations= 40 RMS= 0.4405 Dev= 13.72% S= 1.88 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.61985722975362     

 >>>>>  Path run for ts 495 ...
 path> golden section + pushoff, energy, delta, step:     -167.710168384601       -0.903111548475692E-01    0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2741044469E-01
 Plus  side of path:                     135 steps. Energy=    -171.3273614       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.642743216605       -0.228859868516338E-01   -0.149223595009212    
 Minus side of path:                      69 steps. Energy=    -167.6909329       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3273614  3.7075         -167.6198572 0.71076E-01     -167.6909329   3.784   1.829   5.419   7.012
        *NEW* (Placed in 678)                                   Known (#584)
 Unconnected minimum 678 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 364_U and 390_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.0027000000008002E-002
 Double-ended search iterations= 60 RMS= 0.1669 Dev= 12.88% S= 2.68 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -165.32008305771191     
 isnewts> transition state is the same as number      236 energy=     -165.3200830577
 tryconnect> Will not repeat search for TS      1 same as TS    236

 tryconnect> 40-iteration DNEB run for minima 647_S and 675_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    5.5320000000023128E-003
 Double-ended search iterations= 40 RMS= 0.1002 Dev= 5.63% S= 1.86 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.71089225323203     
 isnewts> transition state is the same as number      479 energy=     -167.7108922532
 tryconnect> Will not repeat search for TS      1 same as TS    479
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 51 >>>>>>>>>>>>>>>>>>>>> 678 minima and 495 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    179 steps with      3 missing connections, weight=     14.167    
 decide> The unconnected minima in the chain and their distances are:
   678        1.52   676   540        1.69   493   635        1.42   647 
 

 tryconnect> 60-iteration DNEB run for minima 676_U and 678_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.3699000000002570E-002
 Double-ended search iterations= 60 RMS= 0.0752 Dev= 15.69% S= 1.95 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4150894766E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5239031674E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -168.64972038988626     

 >>>>>  Path run for ts 496 ...
 path> golden section + pushoff, energy, delta, step:     -168.759372601005       -0.109652211118913        0.199689437999062    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3932368955E-01
 Plus  side of path:                      97 steps. Energy=    -173.1343170       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.662693427377       -0.129730374905819E-01   -0.110524494003364    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5057129082E-01
 Minus side of path:                     147 steps. Energy=    -171.3273614       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.1343170  4.4846         -168.6497204  2.6776         -171.3273614   6.723   1.447  11.381   3.339
        *NEW* (Placed in 679)                                   Known (#678)
 Unconnected minimum 679 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 493_U and 540_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    9.9310000000087939E-003
 Double-ended search iterations= 60 RMS= 0.1583 Dev= 12.09% S= 2.73 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.01336092563392     
 isnewts> transition state is the same as number      493 energy=     -167.0133609256
 tryconnect> Will not repeat search for TS      1 same as TS    493

 tryconnect> 40-iteration DNEB run for minima 635_U and 647_S using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.8850000000015825E-003
 Double-ended search iterations= 40 RMS= 0.0456 Dev= 1.21% S= 1.68 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.71089225322945     
 isnewts> transition state is the same as number      479 energy=     -167.7108922532
 tryconnect> Will not repeat search for TS      1 same as TS    479
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 52 >>>>>>>>>>>>>>>>>>>>> 679 minima and 496 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    178 steps with      3 missing connections, weight=     14.827    
 decide> The unconnected minima in the chain and their distances are:
   584        0.91   676   365        1.73   674   625        1.44   389 
 

 tryconnect> 60-iteration DNEB run for minima 584_F and 676_U using 3 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.0302999999993290E-002
 Double-ended search iterations= 60 RMS= 0.0262 Dev= 4.41% S= 1.34 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.61985722975336     
 isnewts> transition state is the same as number      495 energy=     -167.6198572298
 tryconnect> Will not repeat search for TS      1 same as TS    495

 tryconnect> 60-iteration DNEB run for minima 365_U and 674_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.0936000000000945E-002
 Double-ended search iterations= 60 RMS= 0.1021 Dev= 9.16% S= 2.73 time= 0.01
 Following    1 images are candidates for TS:    2  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1291681410E-01
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -167.77291935874888     

 >>>>>  Path run for ts 497 ...
 path> golden section + pushoff, energy, delta, step:     -167.829734344004       -0.568149852552722E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -168.0566590       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.846923148423       -0.740037896741796E-01   -0.194043315259979    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8704947611E-01
 Minus side of path:                     119 steps. Energy=    -168.6498269       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0566590 0.28374         -167.7729194 0.87691         -168.6498269   2.860   1.210   2.970  12.794
        *NEW* (Placed in 680)                                   *NEW* (Placed in 681)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 389_S and 625_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.5390000000082864E-003
 Double-ended search iterations= 40 RMS= 0.1469 Dev= 0.91% S= 1.67 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5219990703E-01
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.12
 Energies:
  -167.83612328392630     

 >>>>>  Path run for ts 498 ...
 path> golden section + pushoff, energy, delta, step:     -167.849712480581       -0.135891966549480E-01    0.139082976759219    
 Plus  side of path:                      68 steps. Energy=    -167.9244411       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.844184801289       -0.806151736284733E-02   -0.118655112761295    
 Minus side of path:                     101 steps. Energy=    -168.9464267       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9244411 0.88318E-01     -167.8361233  1.1103         -168.9464267   2.396   1.005   2.716  13.990
        *NEW* (Placed in 682)                                   Known (#564)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 53 >>>>>>>>>>>>>>>>>>>>> 682 minima and 498 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    176 steps with      3 missing connections, weight=     15.739    
 decide> The unconnected minima in the chain and their distances are:
   585        1.72   645   364        1.75   554   635        1.48   389 
 

 tryconnect> 60-iteration DNEB run for minima 585_F and 645_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.1690999999999008E-002
 Double-ended search iterations= 60 RMS= 0.0443 Dev= 5.53% S= 2.52 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.53155440232658     
 isnewts> transition state is the same as number      487 energy=     -166.5315544023
 tryconnect> Will not repeat search for TS      1 same as TS    487

 tryconnect> 60-iteration DNEB run for minima 364_U and 554_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.0018000000002303E-002
 Double-ended search iterations= 60 RMS= 0.2507 Dev= 22.66% S= 2.84 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -165.82583027391485     

 >>>>>  Path run for ts 499 ...
 path> golden section + pushoff, energy, delta, step:     -165.902090302530       -0.762600286146551E-01    0.199689437999062    
 Plus  side of path:                     100 steps. Energy=    -167.1316840       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -165.857603924666       -0.317736507510347E-01   -0.157975337765513    
 Minus side of path:                      87 steps. Energy=    -166.8174718       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1316840  1.3059         -165.8258303 0.99164         -166.8174718   4.114   1.682   2.430  15.639
        *NEW* (Placed in 683)                                   Known (#364)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 389_S and 635_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    5.1930000000055543E-003
 Double-ended search iterations= 40 RMS= 0.0927 Dev= 1.80% S= 1.83 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2460520573E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.71089225322925     
 isnewts> transition state is the same as number      479 energy=     -167.7108922532
 tryconnect> Will not repeat search for TS      1 same as TS    479
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 54 >>>>>>>>>>>>>>>>>>>>> 683 minima and 499 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    180 steps with      3 missing connections, weight=     15.810    
 decide> The unconnected minima in the chain and their distances are:
   584        1.10   669   683        1.54   554   675        1.64   389 
 

 tryconnect> 80-iteration DNEB run for minima 584_F and 669_U using 4 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.8491999999994846E-002
 Double-ended search iterations= 80 RMS= 0.0216 Dev= 1.39% S= 1.35 time= 0.02
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.63236464656018     

 >>>>>  Path run for ts 500 ...
 path> golden section + pushoff, energy, delta, step:     -167.699435604853       -0.670709582927032E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -168.1556372       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.663645641336       -0.312809947753578E-01   -0.174145954506142    
 Minus side of path:                      69 steps. Energy=    -167.6909329       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1556372 0.52327         -167.6323646 0.58568E-01     -167.6909329   1.932   1.097   2.243  16.939
        Known (#669)                                            Known (#584)
 Unconnected minimum 669 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 554_U and 683_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.1616000000003623E-002
 Double-ended search iterations= 60 RMS= 0.1374 Dev= 7.76% S= 2.82 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.30673221773668     

 >>>>>  Path run for ts 501 ...
 path> golden section + pushoff, energy, delta, step:     -168.406407809778       -0.996755920413932E-01    0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -169.0646672       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.373408156544       -0.666759388075207E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -168.4231523       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0646672 0.75793         -168.3067322 0.11642         -168.4231523   1.529   1.025   3.183  11.937
        *NEW* (Placed in 684)                                   *NEW* (Placed in 685)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 389_S and 675_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0733000000001880E-002
 Double-ended search iterations= 60 RMS= 0.1179 Dev= 6.23% S= 2.78 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.85413881325053     
 isnewts> transition state is the same as number      489 energy=     -167.8541388133
 tryconnect> Will not repeat search for TS      1 same as TS    489
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 55 >>>>>>>>>>>>>>>>>>>>> 685 minima and 501 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    181 steps with      2 missing connections, weight=     10.346    
 decide> The unconnected minima in the chain and their distances are:
   683        1.55   390   677        1.73   389 
 

 tryconnect> 60-iteration DNEB run for minima 390_U and 683_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.0960000000011405E-002
 Double-ended search iterations= 60 RMS= 0.0694 Dev= 7.40% S= 2.72 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6887067619E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6899687171E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8720976649E-02
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -167.16477719157081     

 >>>>>  Path run for ts 502 ...
 path> golden section + pushoff, energy, delta, step:     -167.222826139324       -0.580489477527806E-01    0.199689437999062    
 Plus  side of path:                     110 steps. Energy=    -168.4169224       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -167.235765724301       -0.709885327302686E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -167.4002779       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4169224  1.2521         -167.1647772 0.23550         -167.4002779   3.388   1.555   5.748   6.611
        *NEW* (Placed in 686)                                   *NEW* (Placed in 687)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 389_S and 677_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0581999999999425E-002
 Double-ended search iterations= 60 RMS= 0.0452 Dev= 6.90% S= 2.58 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -168.87727967472520     

 >>>>>  Path run for ts 503 ...
 path> golden section + pushoff, energy, delta, step:     -168.885234688823       -0.795501409811550E-02    0.125543483508330    
 Plus  side of path:                      78 steps. Energy=    -168.9824438       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.894664335468       -0.173846607431187E-01   -0.170747079518273    
 Minus side of path:                      80 steps. Energy=    -169.5070681       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9824438 0.10516         -168.8772797 0.62979         -169.5070681   2.543   1.244   1.740  21.835
        *NEW* (Placed in 688)                                   *NEW* (Placed in 689)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 56 >>>>>>>>>>>>>>>>>>>>> 689 minima and 503 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    165 steps with      1 missing connections, weight=     11.123    
 decide> The unconnected minima in the chain and their distances are:
   364        2.41   647 
 

 tryconnect> 80-iteration DNEB run for minima 364_F and 647_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.2301999999996269E-002
 Double-ended search iterations= 80 RMS= 0.1661 Dev= 8.25% S= 4.64 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -165.32008305771143     
  -164.53592860139773     
 isnewts> transition state is the same as number      236 energy=     -165.3200830577
 tryconnect> Will not repeat search for TS      1 same as TS    236
 isnewts> transition state is the same as number      283 energy=     -164.5359286014
 tryconnect> Will not repeat search for TS      2 same as TS    283
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 57 >>>>>>>>>>>>>>>>>>>>> 689 minima and 503 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    164 steps with      1 missing connections, weight=     11.146    
 decide> The unconnected minima in the chain and their distances are:
   526        2.41   647 
 

 tryconnect> 80-iteration DNEB run for minima 526_F and 647_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    2.0136999999991190E-002
 Double-ended search iterations= 80 RMS= 0.1189 Dev= 10.00% S= 5.09 time= 0.02
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4534990300E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3398759844E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7301926976E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4560935256E-01
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=      0.18
 Energies:
  -168.44161623833091     

 >>>>>  Path run for ts 504 ...
 path> golden section + pushoff, energy, delta, step:     -168.547846087549       -0.106229849218153        0.199689437999062    
 Plus  side of path:                      69 steps. Energy=    -168.9323623       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.535810456967       -0.941942186362894E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -169.0858989       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9323623 0.49075         -168.4416162 0.64428         -169.0858989   2.468   1.523   1.983  19.163
        *NEW* (Placed in 690)                                   Known (#621)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 58 >>>>>>>>>>>>>>>>>>>>> 690 minima and 504 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    165 steps with      1 missing connections, weight=     11.175    
 decide> The unconnected minima in the chain and their distances are:
   365        2.41   648 
 

 tryconnect> 80-iteration DNEB run for minima 365_F and 648_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.7770999999996206E-002
 Double-ended search iterations= 80 RMS= 0.2103 Dev= 7.89% S= 4.15 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4993515554E-01
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -166.59979253998938     
  -166.82382311063154     
 isnewts> transition state is the same as number      436 energy=     -166.5997925400
 tryconnect> Will not repeat search for TS      1 same as TS    436
 isnewts> transition state is the same as number      458 energy=     -166.8238231106
 tryconnect> Will not repeat search for TS      2 same as TS    458
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 59 >>>>>>>>>>>>>>>>>>>>> 690 minima and 504 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    174 steps with      2 missing connections, weight=     11.253    
 decide> The unconnected minima in the chain and their distances are:
   683        1.70   579   621        1.75   647 
 

 tryconnect> 60-iteration DNEB run for minima 579_U and 683_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.1802000000002977E-002
 Double-ended search iterations= 60 RMS= 0.0714 Dev= 9.54% S= 2.95 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4267309881E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7174625074E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.4446382736E-01
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=      0.18
 Energies:
  -168.74507589390703     

 >>>>>  Path run for ts 505 ...
 path> golden section + pushoff, energy, delta, step:     -168.745592226993       -0.516333086238774E-03    0.491502812392023E-01
 Plus  side of path:                      64 steps. Energy=    -168.7458200       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.785179064080       -0.401031701729835E-01   -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -168.8925184       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7458200 0.74415E-03     -168.7450759 0.14744         -168.8925184   0.570   0.449   5.023   7.565
        *NEW* (Placed in 691)                                   *NEW* (Placed in 692)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 621_U and 647_S using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.6392000000010398E-002
 Double-ended search iterations= 60 RMS= 0.0827 Dev= 8.89% S= 2.52 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2510207517E-02
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1942066733E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.3010382708E-01
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=      0.17
 Energies:
  -168.86552397358352     

 >>>>>  Path run for ts 506 ...
 path> golden section + pushoff, energy, delta, step:     -168.875651448158       -0.101274745748015E-01    0.136451853249657    
 Plus  side of path:                      71 steps. Energy=    -168.9464267       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.870289351766       -0.476537818266820E-02   -0.963638767436706E-01
 Minus side of path:                      74 steps. Energy=    -168.8766028       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9464267 0.80903E-01     -168.8655240 0.11079E-01     -168.8766028   0.766   0.565   4.393   8.650
        Known (#564)                                            *NEW* (Placed in 693)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 60 >>>>>>>>>>>>>>>>>>>>> 693 minima and 506 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    162 steps with      1 missing connections, weight=     11.431    
 decide> The unconnected minima in the chain and their distances are:
   491        2.44   647 
 

 tryconnect> 80-iteration DNEB run for minima 491_F and 647_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.0066999999997392E-002
 Double-ended search iterations= 80 RMS= 0.3221 Dev= 12.90% S= 5.93 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          4
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2950944429E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5643926400E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=      0.17
 Energies:
  -166.13503710173637     
  -167.91974247156764     

 >>>>>  Path run for ts 507 ...
 path> golden section + pushoff, energy, delta, step:     -166.201841787287       -0.668046855503803E-01    0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -166.9753092       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.180274613541       -0.452375118048280E-01   -0.181271573514362    
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7470812974E-01
 Minus side of path:                     150 steps. Energy=    -167.9869110       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9753092 0.84027         -166.1350371  1.8519         -167.9869110   5.266   1.929   2.107  18.035
        *NEW* (Placed in 694)                                   Known (#513)
 Connection established between members of the U set.

 >>>>>  Path run for ts 508 ...
 path> golden section + pushoff, energy, delta, step:     -167.963313535553       -0.435710639854676E-01    0.170747079518273    
 Plus  side of path:                      72 steps. Energy=    -168.0076008       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.028112677798       -0.108370206230376       -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -168.4562240       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0076008 0.87858E-01     -167.9197425 0.53648         -168.4562240   1.463   0.902   2.056  18.486
        *NEW* (Placed in 695)                                   *NEW* (Placed in 696)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 61 >>>>>>>>>>>>>>>>>>>>> 696 minima and 508 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    176 steps with      2 missing connections, weight=     11.555    
 decide> The unconnected minima in the chain and their distances are:
   314        1.75   554   564        1.76   647 
 

 tryconnect> 60-iteration DNEB run for minima 314_F and 554_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.2132000000008247E-002
 Double-ended search iterations= 60 RMS= 0.0597 Dev= 5.70% S= 2.56 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.62126684935643     
 isnewts> transition state is the same as number      389 energy=     -165.6212668494
 tryconnect> Will not repeat search for TS      1 same as TS    389

 tryconnect> 60-iteration DNEB run for minima 564_U and 647_S using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    1.1340000000004125E-002
 Double-ended search iterations= 60 RMS= 0.1100 Dev= 1.18% S= 2.15 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.12
 Energies:
  -167.82397070550547     

 >>>>>  Path run for ts 509 ...
 path> golden section + pushoff, energy, delta, step:     -167.847565119779       -0.235944142738163E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -168.5089170       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.855205994345       -0.312352888393548E-01   -0.199689437999062    
 Minus side of path:                      71 steps. Energy=    -167.9766184       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5089170 0.68495         -167.8239707 0.15265         -167.9766184   2.522   1.187   4.199   9.050
        Known (#635)                                            *NEW* (Placed in 697)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 62 >>>>>>>>>>>>>>>>>>>>> 697 minima and 509 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    179 steps with      2 missing connections, weight=     10.977    
 decide> The unconnected minima in the chain and their distances are:
   314        1.78   390   697        1.61   647 
 

 tryconnect> 60-iteration DNEB run for minima 314_F and 390_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.0313999999993939E-002
 Double-ended search iterations= 60 RMS= 0.3341 Dev= 9.50% S= 2.74 time= 0.01
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.5587691802E-01
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -165.62126684935640     
 isnewts> transition state is the same as number      389 energy=     -165.6212668494
 tryconnect> Will not repeat search for TS      1 same as TS    389

 tryconnect> 60-iteration DNEB run for minima 647_S and 697_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.0274999999992929E-002
 Double-ended search iterations= 60 RMS= 0.0546 Dev= 4.58% S= 2.25 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.86038609141082     
 isnewts> transition state is the same as number      446 energy=     -167.8603860914
 tryconnect> Will not repeat search for TS      1 same as TS    446
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 63 >>>>>>>>>>>>>>>>>>>>> 697 minima and 509 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    180 steps with      3 missing connections, weight=     11.872    
 decide> The unconnected minima in the chain and their distances are:
   540        1.32   640   640        0.81   580   697        1.77   389 
 

 tryconnect> 40-iteration DNEB run for minima 540_F and 640_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    4.5960000000064838E-003
 Double-ended search iterations= 40 RMS= 0.1405 Dev= 15.79% S= 1.95 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.66297363231826     
 isnewts> transition state is the same as number      372 energy=     -167.6629736323
 tryconnect> Will not repeat search for TS      1 same as TS    372

 tryconnect> 40-iteration DNEB run for minima 580_U and 640_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    5.7620000000042637E-003
 Double-ended search iterations= 40 RMS= 0.0345 Dev= 8.77% S= 0.90 time= 0.01
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.6574741817E-01
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.15
 Energies:
  -167.73963573367416     

 >>>>>  Path run for ts 510 ...
 path> golden section + pushoff, energy, delta, step:     -167.809829189992       -0.701934563176394E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -168.6498269       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.789771742878       -0.501360092036691E-01   -0.199689437999062    
 Minus side of path:                     104 steps. Energy=    -168.6631709       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6498269 0.91019         -167.7396357 0.92354         -168.6631709   3.823   1.959   3.974   9.563
        Known (#681)                                            *NEW* (Placed in 698)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 389_S and 697_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.0609000000002311E-002
 Double-ended search iterations= 60 RMS= 0.0913 Dev= 5.61% S= 2.43 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.86038609140999     
 isnewts> transition state is the same as number      446 energy=     -167.8603860914
 tryconnect> Will not repeat search for TS      1 same as TS    446
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 64 >>>>>>>>>>>>>>>>>>>>> 698 minima and 510 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    167 steps with      1 missing connections, weight=     12.020    
 decide> The unconnected minima in the chain and their distances are:
   475        2.49   647 
 

 tryconnect> 80-iteration DNEB run for minima 475_F and 647_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.9380999999995652E-002
 Double-ended search iterations= 80 RMS= 0.1519 Dev= 12.99% S= 4.77 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.1646664126E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8676394404E-01
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8612899175E-02
 Converged to TS (number of iterations):         18
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8119915964E-01
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.22
 Energies:
  -166.97769637924321     
  -164.53592860139705     
 isnewts> transition state is the same as number      283 energy=     -164.5359286014
 tryconnect> Will not repeat search for TS      2 same as TS    283

 >>>>>  Path run for ts 511 ...
 path> golden section + pushoff, energy, delta, step:     -167.071749547586       -0.940531683428674E-01    0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -167.5784557       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.985061225795       -0.736484655189429E-02   -0.953588769966891E-01
 Minus side of path:                     113 steps. Energy=    -167.4566777       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5784557 0.60076         -166.9776964 0.47898         -167.4566777   3.356   1.223   2.641  14.390
        *NEW* (Placed in 699)                                   Known (#475)
 Unconnected minimum 699 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 65 >>>>>>>>>>>>>>>>>>>>> 699 minima and 511 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    174 steps with      2 missing connections, weight=     12.233    
 decide> The unconnected minima in the chain and their distances are:
   314        1.80   579   564        1.83   389 
 

 tryconnect> 60-iteration DNEB run for minima 314_F and 579_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    1.0143000000013558E-002
 Double-ended search iterations= 60 RMS= 0.2191 Dev= 5.15% S= 2.60 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.62126684935652     
 isnewts> transition state is the same as number      389 energy=     -165.6212668494
 tryconnect> Will not repeat search for TS      1 same as TS    389

 tryconnect> 60-iteration DNEB run for minima 389_S and 564_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.2053999999992016E-002
 Double-ended search iterations= 60 RMS= 0.1391 Dev= 3.53% S= 2.43 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.7179037368E-01
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -166.43748030265331     

 >>>>>  Path run for ts 512 ...
 path> golden section + pushoff, energy, delta, step:     -166.444018127598       -0.653782494435973E-02    0.146208595763025    
 Plus  side of path:                     117 steps. Energy=    -168.6968266       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.443771927967       -0.629162531387806E-02   -0.138077976999209    
 Minus side of path:                      66 steps. Energy=    -166.4483819       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6968266  2.2593         -166.4374803 0.10902E-01     -166.4483819   4.271   1.721   3.413  11.135
        Known (#609)                                            *NEW* (Placed in 700)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 66 >>>>>>>>>>>>>>>>>>>>> 700 minima and 512 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    178 steps with      2 missing connections, weight=     9.4062    
 decide> The unconnected minima in the chain and their distances are:
   540        1.82   633   700        1.17   647 
 

 tryconnect> 60-iteration DNEB run for minima 540_F and 633_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.0295999999996752E-002
 Double-ended search iterations= 60 RMS= 0.0510 Dev= 5.43% S= 2.69 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -167.22980574051334     
 isnewts> transition state is the same as number      477 energy=     -167.2298057405
 tryconnect> Will not repeat search for TS      1 same as TS    477

 tryconnect> 40-iteration DNEB run for minima 647_S and 700_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.7339999999991278E-003
 Double-ended search iterations= 40 RMS= 0.1508 Dev= 9.70% S= 1.81 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -166.43748030265363     
 isnewts> transition state is the same as number      512 energy=     -166.4374803027
 tryconnect> Will not repeat search for TS      1 same as TS    512
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 67 >>>>>>>>>>>>>>>>>>>>> 700 minima and 512 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    178 steps with      2 missing connections, weight=     9.6240    
 decide> The unconnected minima in the chain and their distances are:
   365        1.83   391   700        1.23   389 
 

 tryconnect> 60-iteration DNEB run for minima 365_F and 391_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.3638999999997736E-002
 Double-ended search iterations= 60 RMS= 0.2051 Dev= 11.12% S= 2.89 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.28230400807854     
 isnewts> transition state is the same as number      253 energy=     -167.2823040081
 tryconnect> Will not repeat search for TS      1 same as TS    253

 tryconnect> 40-iteration DNEB run for minima 389_S and 700_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.6430000000015070E-003
 Double-ended search iterations= 40 RMS= 0.1271 Dev= 3.03% S= 1.73 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.9553630534E-02
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.14
 Energies:
  -167.69183376003042     

 >>>>>  Path run for ts 513 ...
 path> golden section + pushoff, energy, delta, step:     -167.733606337172       -0.417725771416713E-01    0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -167.9665225       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.693791347683       -0.195758765295295E-02   -0.835921349916056E-01
 Minus side of path:                      65 steps. Energy=    -167.6965971       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9665225 0.27469         -167.6918338 0.47633E-02     -167.6965971   0.879   0.655   2.521  15.071
        Known (#665)                                            *NEW* (Placed in 701)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 68 >>>>>>>>>>>>>>>>>>>>> 701 minima and 513 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    182 steps with      2 missing connections, weight=     11.149    
 decide> The unconnected minima in the chain and their distances are:
   683        1.85   619   701        1.57   647 
 

 tryconnect> 60-iteration DNEB run for minima 619_U and 683_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.0514999999998054E-002
 Double-ended search iterations= 60 RMS= 0.0579 Dev= 5.96% S= 3.17 time= 0.01
 Following    1 images are candidates for TS:    3  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2041658499E-01
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.16477719157029     
 isnewts> transition state is the same as number      502 energy=     -167.1647771916
 tryconnect> Will not repeat search for TS      1 same as TS    502

 tryconnect> 60-iteration DNEB run for minima 647_S and 701_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.0135999999988599E-002
 Double-ended search iterations= 60 RMS= 0.0225 Dev= 1.85% S= 2.07 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.2607352247E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.10
 Energies:
  -167.85413881325104     
 isnewts> transition state is the same as number      489 energy=     -167.8541388133
 tryconnect> Will not repeat search for TS      1 same as TS    489
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 69 >>>>>>>>>>>>>>>>>>>>> 701 minima and 513 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    179 steps with      2 missing connections, weight=     11.603    
 decide> The unconnected minima in the chain and their distances are:
   365        1.18   554   701        1.63   389 
 

 tryconnect> 80-iteration DNEB run for minima 365_F and 554_U using 4 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.9925000000000637E-002
 Double-ended search iterations= 80 RMS= 0.0588 Dev= 7.15% S= 2.06 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.16193135232569     

 >>>>>  Path run for ts 514 ...
 path> golden section + pushoff, energy, delta, step:     -166.245763947096       -0.838325947699730E-01    0.199689437999062    
 Plus  side of path:                     104 steps. Energy=    -167.8823003       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.193015204653       -0.310838523277539E-01   -0.158743089255724    
 Minus side of path:                      62 steps. Energy=    -166.2008720       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8823003  1.7204         -166.1619314 0.38941E-01     -166.2008720   2.227   1.368   3.724  10.204
        Known (#619)                                            Known (#365)
 Unconnected minimum 619 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 389_S and 701_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.3749000000004230E-002
 Double-ended search iterations= 60 RMS= 0.2028 Dev= 7.80% S= 2.73 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 mylbfgs> Resetting LBFGS routine - step scaling factor was     0.8864173109E-01
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.12
 Energies:
  -167.71089225323061     
 isnewts> transition state is the same as number      479 energy=     -167.7108922532
 tryconnect> Will not repeat search for TS      1 same as TS    479
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 70 >>>>>>>>>>>>>>>>>>>>> 701 minima and 514 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    173 steps with      1 missing connections, weight=     5.3690    
 decide> The unconnected minima in the chain and their distances are:
   700        1.68   214 
 

 tryconnect> 60-iteration DNEB run for minima 214_S and 700_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    1.0542000000000940E-002
 Double-ended search iterations= 60 RMS= 0.0746 Dev= 5.96% S= 2.52 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -165.07825727134596     
 isnewts> transition state is the same as number      218 energy=     -165.0782572713
 tryconnect> Will not repeat search for TS      1 same as TS    218
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 71 >>>>>>>>>>>>>>>>>>>>> 701 minima and 514 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    178 steps with      1 missing connections, weight=     5.6744    
 decide> The unconnected minima in the chain and their distances are:
   700        1.74   648 
 

 tryconnect> 60-iteration DNEB run for minima 648_S and 700_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.2450999999998658E-002
 Double-ended search iterations= 60 RMS= 0.0657 Dev= 11.29% S= 2.45 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -166.43748030265292     
 isnewts> transition state is the same as number      512 energy=     -166.4374803027
 tryconnect> Will not repeat search for TS      1 same as TS    512
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 72 >>>>>>>>>>>>>>>>>>>>> 701 minima and 514 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    175 steps with      1 missing connections, weight=     5.7584    
 decide> The unconnected minima in the chain and their distances are:
   700        1.75   341 
 

 tryconnect> 60-iteration DNEB run for minima 341_S and 700_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.0705999999998994E-002
 Double-ended search iterations= 60 RMS= 0.0500 Dev= 4.79% S= 2.43 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -165.35190923853037     
 isnewts> transition state is the same as number      252 energy=     -165.3519092385
 tryconnect> Will not repeat search for TS      1 same as TS    252
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 73 >>>>>>>>>>>>>>>>>>>>> 701 minima and 514 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    180 steps with      1 missing connections, weight=     6.3636    
 decide> The unconnected minima in the chain and their distances are:
   665        1.85   648 
 

 tryconnect> 60-iteration DNEB run for minima 648_S and 665_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.1212000000000444E-002
 Double-ended search iterations= 60 RMS= 0.1562 Dev= 13.70% S= 2.73 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.86756401233347     

 >>>>>  Path run for ts 515 ...
 path> golden section + pushoff, energy, delta, step:     -166.896933384788       -0.293693724540844E-01    0.199689437999062    
 Plus  side of path:                     102 steps. Energy=    -168.5089170       time=       0.02
 path> golden section - pushoff, energy, delta, step:     -166.868063648121       -0.499635787832631E-03   -0.481452814922207E-01
 Minus side of path:                      69 steps. Energy=    -166.8682283       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5089170  1.6414         -166.8675640 0.66426E-03     -166.8682283   2.748   1.422   3.339  11.382
        Known (#635)                                            Known (#647)
 ido> Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  85     -173.9284266   4.3332        -169.5952579   1.2317        -170.8269505   1.962   1.962   6.603   5.755
 130     -170.8269505   1.1488        -169.6781222   1.3406        -171.0186784   1.444   1.444   5.553   6.843
 221     -171.0186784   1.8627        -169.1560095  0.17584E-01    -169.1735936   1.185   1.185   2.737  13.884
 220     -169.1735936   1.8622        -167.3113986  0.72261        -168.0340105   1.473   1.473   2.531  15.013
 323     -168.0340105  0.81162E-01    -167.9528489  0.68229E-01    -168.0210774   0.573   0.573   4.010   9.476
 384     -168.0210774  0.90882E-03    -168.0201685  0.46933E-01    -168.0671020   0.364   0.364   4.068   9.341
 349     -168.0671020  0.97689E-01    -167.9694131  0.19662        -168.1660353   0.870   0.870   2.849  13.340
 310     -168.1660353  0.77966        -167.3863720  0.17836        -167.5647325   0.990   0.990   2.808  13.533
 383     -167.5647325  0.25889        -167.3058471   2.8224        -170.1282550   1.679   1.679   1.697  22.387
 407     -170.1282550  0.12870E-01    -170.1153851  0.73858E-01    -170.1892430   0.440   0.440   6.624   5.737
 399     -170.1892430  0.53461        -169.6546305  0.21249        -169.8671205   0.741   0.741  16.465   2.308
 406     -169.8671205  0.30590        -169.5612181  0.95856        -170.5197826   1.113   1.113   3.759  10.110
 398     -170.5197826   2.5363        -167.9834771   1.6804        -169.6639251   2.352   2.352   3.985   9.535
  64     -169.6639251  0.67776        -168.9861627  0.27738E-01    -169.0139009   1.338   1.338   8.950   4.246
  20     -169.0139009  0.11656        -168.8973379  0.47122        -169.3685602   1.046   1.046   3.434  11.067
 103     -169.3685602  0.11387E-02    -169.3674215  0.59420E-01    -169.4268419   0.521   0.521   2.780  13.667
 128     -169.4268419  0.73928        -168.6875630   1.0093        -169.6968711   1.950   1.950   2.204  17.242
 298     -169.6968711  0.91906        -168.7778160  0.68276E-03    -168.7784988   1.434   1.434   2.699  14.080
 254     -168.7784988  0.22771        -168.5507898  0.36359        -168.9143805   1.389   1.389   3.614  10.514
 102     -168.9143805  0.36646        -168.5479233  0.15062        -168.6985434   1.057   1.057   2.493  15.243
 201     -168.6985434  0.14613E-01    -168.6839303  0.15300        -168.8369291   0.518   0.518   4.015   9.464
  84     -168.8369291  0.93530        -167.9016341   1.8939        -169.7955179   1.602   1.602   5.974   6.361
 151     -169.7955179   1.4259        -168.3696307  0.88030        -169.2499301   1.392   1.392   4.756   7.989
 127     -169.2499301   4.0006        -165.2493436  0.16616        -165.4155041   2.097   2.097   2.030  18.723
 269     -165.4155041  0.36024E-02    -165.4119017  0.31480        -165.7267057   0.678   0.678   2.079  18.276
 218     -165.7267057  0.64845        -165.0782573   1.0479        -166.1262014   1.544   1.544   1.783  21.317
 252     -166.1262014  0.77429        -165.3519092  0.91091        -166.2628216   1.740   1.740   2.857  13.301
 462     -166.2628216  0.52762E-01    -166.2100597  0.65817        -166.8682283   0.889   0.889   2.565  14.813
 515     -166.8682283  0.66426E-03    -166.8675640   1.6414        -168.5089170   1.422   1.422   3.339  11.382
 446     -168.5089170  0.64853        -167.8603861   1.0860        -168.9464267   1.454   1.454   2.877  13.207
 490     -168.9464267  0.29953        -168.6469011  0.49926E-01    -168.6968266   0.798   0.798   4.383   8.670
 457     -168.6968266  0.92493E-01    -168.6043331  0.95331E-02    -168.6138662   0.437   0.437   5.468   6.949
 445     -168.6138662  0.86035E-01    -168.5278316  0.37131E-02    -168.5315447   0.525   0.525   2.791  13.616
 450     -168.5315447  0.16104E-01    -168.5154404  0.57046        -169.0858989   0.890   0.890   2.596  14.640
 432     -169.0858989  0.97070        -168.1152017  0.11170        -168.2268976   1.353   1.353   2.143  17.734
 431     -168.2268976   1.1116        -167.1153132  0.19973        -167.3150436   1.215   1.215   1.555  24.430
 397     -167.3150436  0.37439        -166.9406572  0.55118        -167.4918369   1.155   1.155   3.472  10.944
 283     -167.4918369   2.9559        -164.5359286   3.2631        -167.7990728   2.250   2.250   2.104  18.062
 410     -167.7990728   1.7479        -166.0511928  0.73064        -166.7818369   1.822   1.822   2.776  13.690
 436     -166.7818369  0.18204        -166.5997925  0.80673        -167.4065217   1.359   1.359   2.558  14.855
 321     -167.4065217  0.47129        -166.9352336  0.76215        -167.6973874   1.287   1.287   3.452  11.009
 430     -167.6973874   1.9700        -165.7273559   2.1549        -167.8823003   2.024   2.024   2.117  17.947
 514     -167.8823003   1.7204        -166.1619314  0.38941E-01    -166.2008720   1.368   1.368   3.724  10.204
 389     -166.2008720  0.57961        -165.6212668  0.88104        -166.5023099   1.124   1.124   5.635   6.744
 320     -166.5023099  0.51280        -165.9895137   2.0472        -168.0366737   1.813   1.813   2.904  13.083
 370     -168.0366737  0.46615        -167.5705220  0.29726        -167.8677830   1.075   1.075   2.274  16.713
 403     -167.8677830  0.62146        -167.2463191  0.28019E-01    -167.2743381   1.308   1.308   3.750  10.134
 335     -167.2743381  0.50290        -166.7714360  0.92117        -167.6926052   1.270   1.270   5.600   6.785
 318     -167.6926052   1.5668        -166.1257942  0.31011        -166.4359055   1.595   1.595   1.541  24.659
 334     -166.4359055  0.71731        -165.7185969  0.23745        -165.9560467   0.878   0.878   4.999   7.601
 308     -165.9560467  0.69442        -165.2616249  0.49956        -165.7611825   1.464   1.464   3.017  12.593
 345     -165.7611825  0.26359E-01    -165.7348233  0.17607E-02    -165.7365839   0.282   0.282   4.092   9.287
 333     -165.7365839  0.47928        -165.2573058  0.38998        -165.6472907   1.355   1.355   2.810  13.525
 344     -165.6472907   2.0986        -163.5486459   4.3648        -167.9134956   2.557   2.557   2.311  16.442
 359     -167.9134956   3.1043        -164.8091794   1.7716        -166.5807629   1.981   1.981   3.447  11.023
 379     -166.5807629  0.12080        -166.4599668   1.1999        -167.6599008   1.137   1.137   7.543   5.038
 358     -167.6599008   1.0247        -166.6352371   2.6055        -169.2407813   1.251   1.251  31.095   1.222
 247     -169.2407813   1.0304        -168.2104230  0.59879E-01    -168.2703021   1.113   1.113   7.436   5.110
 264     -168.2703021  0.18938        -168.0809267  0.94842        -169.0293445   1.578   1.578   4.542   8.367
 394     -169.0293445  0.90255        -168.1267974  0.39553E-01    -168.1663501   1.045   1.045   2.678  14.188
 121     -168.1663501   1.3743        -166.7920472   1.7682        -168.5602603   1.591   1.591   2.819  13.482
 120     -168.5602603  0.43802        -168.1222370   1.7761        -169.8983467   1.049   1.049  30.451   1.248
  57     -169.8983467   1.1010        -168.7973465  0.57393        -169.3712771   1.444   1.444   1.757  21.633
  96     -169.3712771  0.78577        -168.5855110   1.4119        -169.9974466   1.095   1.095   2.808  13.534
 147     -169.9974466  0.40295        -169.5944931  0.39499E-01    -169.6339924   0.529   0.529  31.465   1.208
 166     -169.6339924  0.34710E-01    -169.5992825  0.40694        -170.0062197   0.524   0.524  31.581   1.203
 119     -170.0062197   1.1336        -168.8725940  0.25246        -169.1250516   0.928   0.928  10.210   3.722
 146     -169.1250516  0.63732        -168.4877356  0.59216E-01    -168.5469514   0.827   0.827   2.712  14.013
  56     -168.5469514  0.27819        -168.2687586  0.31132        -168.5800781   1.011   1.011   1.769  21.476
  11     -168.5800781  0.35458        -168.2254977  0.60328        -168.8287768   1.531   1.531   2.934  12.953
  31     -168.8287768   2.1658        -166.6630074   2.0630        -168.7260484   2.120   2.120   2.100  18.099
 165     -168.7260484  0.15393        -168.5721216  0.94197        -169.5140958   1.038   1.038   4.013   9.470
 214     -169.5140958   1.6717        -167.8423938   1.8294        -169.6717907   1.915   1.915   3.194  11.897
 244     -169.6717907  0.38974        -169.2820538  0.63473E-01    -169.3455272   0.947   0.947   3.479  10.922
 293     -169.3455272  0.95827E-01    -169.2497003  0.40330E-01    -169.2900306   0.507   0.507  18.454   2.059
 281     -169.2900306   1.9244        -167.3656252  0.32437        -167.6899982   1.527   1.527   2.696  14.094
 263     -167.6899982  0.74987E-01    -167.6150110  0.43441E-01    -167.6584517   0.621   0.621   3.935   9.658
 330     -167.6584517  0.83866E-01    -167.5745858   1.3376        -168.9121691   1.307   1.307   2.635  14.421
 292     -168.9121691   1.2918        -167.6203497   1.6171        -169.2374281   1.428   1.428  15.108   2.515
 368     -169.2374281  0.16602E-01    -169.2208257  0.84874E-01    -169.3056995   0.459   0.459   8.628   4.404
 357     -169.3056995  0.82281        -168.4828849  0.92642E-01    -168.5755270   1.280   1.280   2.021  18.801
 245     -168.5755270  0.25572        -168.3198093   2.1519        -170.4717533   1.888   1.888   3.321  11.442
 356     -170.4717533  0.87049        -169.6012633   1.2969        -170.8981262   1.020   1.020  30.783   1.234
 355     -170.8981262   1.8464        -169.0517278   1.8999        -170.9516140   2.020   2.020   2.229  17.044
 329     -170.9516140   1.2761        -169.6754860  0.32362        -169.9991105   1.615   1.615   2.634  14.427
 378     -169.9991105   1.5630        -168.4361036  0.22021        -168.6563116   1.376   1.376   6.514   5.833
 315     -168.6563116   1.2342        -167.4221139   2.7395        -170.1615725   2.218   2.218   2.486  15.287
 402     -170.1615725   2.8664        -167.2951796  0.69973        -167.9949080   2.003   2.003   2.207  17.214
 456     -167.9949080  0.22046        -167.7744447   3.5829        -171.3573395   2.158   2.158   1.813  20.956
 453     -171.3573395   3.3615        -167.9957909  0.36801        -168.3638043   2.346   2.346   1.645  23.100
 476     -168.3638043  0.12989E-01    -168.3508148  0.65006        -169.0008784   0.736   0.736   3.133  12.129
 470     -169.0008784  0.24334        -168.7575338   2.5373        -171.2948787   1.283   1.283   5.397   7.040
 413     -171.2948787   2.7359        -168.5589352   1.8128        -170.3717653   1.818   1.818   9.698   3.918
 452     -170.3717653  0.66278        -169.7089898  0.49050        -170.1994896   0.943   0.943  30.869   1.231
 142     -170.1994896   2.3694        -167.8300590   1.1268        -168.9568585   1.480   1.480  15.781   2.408
  76     -168.9568585   2.8790        -166.0778225  0.72712        -166.8049396   1.488   1.488  15.725   2.416
  12     -166.8049396   2.8321        -163.9728625   3.2653        -167.2381787   2.302   2.302   2.612  14.548
  93     -167.2381787  0.64211E-02    -167.2317575  0.12272E-02    -167.2329847   0.257   0.257   1.967  19.321
  75     -167.2329847  0.47834E-02    -167.2282013  0.24153E-01    -167.2523546   0.326   0.326   4.797   7.921
  53     -167.2523546  0.22526E-01    -167.2298288   1.3998        -168.6296295   1.402   1.402   5.786   6.567
 429     -168.6296295  0.26414E-02    -168.6269881  0.28077E-01    -168.6550656   0.380   0.380   3.541  10.732
 435     -168.6550656  0.13998E-02    -168.6536657  0.41055E-01    -168.6947211   0.364   0.364   2.808  13.534
  74     -168.6947211  0.55556        -168.1391649  0.22644        -168.3656014   0.870   0.870   6.999   5.429
 161     -168.3656014  0.74894        -167.6166574  0.15136        -167.7680223   1.052   1.052   4.469   8.503
 139     -167.7680223  0.19494        -167.5730787   1.4194        -168.9924810   1.570   1.570   3.905   9.732
 366     -168.9924810  0.30415        -168.6883285   1.6059        -170.2942568   1.561   1.561   4.374   8.687
 388     -170.2942568  0.12247        -170.1717858  0.73319E-01    -170.2451050   0.471   0.471  16.825   2.259
 376     -170.2451050  0.72220E-02    -170.2378830  0.64348E-01    -170.3022313   0.446   0.446   2.911  13.052
 387     -170.3022313  0.24528E-01    -170.2777030  0.18574E-01    -170.2962773   0.457   0.457   6.486   5.858
 192     -170.2962773  0.84558        -169.4506961  0.32829        -169.7789905   1.394   1.394   2.611  14.554
 340     -169.7789905  0.33767        -169.4413209  0.37303        -169.8143540   1.188   1.188   1.994  19.062
 351     -169.8143540  0.90160E-03    -169.8134524  0.38820        -170.2016489   0.496   0.496  22.200   1.712
 314     -170.2016489   1.6742        -168.5274707  0.33481        -168.8622760   1.719   1.719   2.558  14.854
 140     -168.8622760   1.4585        -167.4038039   2.1225        -169.5262700   1.519   1.519  21.139   1.798
 227     -169.5262700  0.44009E-02    -169.5218692  0.12271E-01    -169.5341400   0.354   0.354   4.740   8.018
 191     -169.5341400  0.16811        -169.3660332  0.11968E-01    -169.3780016   0.674   0.674   3.260  11.657
  92     -169.3780016   2.3106        -167.0673554  0.44570E-01    -167.1119254   1.779   1.779   3.533  10.756
 113     -167.1119254   1.1490        -165.9629427  0.76133        -166.7242746   1.342   1.342   3.240  11.729
  29     -166.7242746   1.1183        -165.6059371   1.3911        -166.9970701   1.942   1.942   2.599  14.621
  51     -166.9970701   1.8199        -165.1771991  0.88756        -166.0647620   2.087   2.087   3.513  10.816
   3     -166.0647620   1.1067        -164.9580978   2.4666        -167.4247154   1.416   1.416  28.936   1.313
 226     -167.4247154  0.16927        -167.2554447   1.0025        -168.2579045   1.088   1.088   5.314   7.151
 240     -168.2579045  0.11915        -168.1387557  0.17062        -168.3093712   0.717   0.717   4.812   7.897
 207     -168.3093712   1.9321        -166.3772932   1.1034        -167.4807201   1.701   1.701  15.444   2.461
 325     -167.4807201   1.2773        -166.2034602   1.2141        -167.4175129   1.516   1.516   3.705  10.256
 313     -167.4175129  0.89609        -166.5214243  0.13188        -166.6533055   0.980   0.980   8.037   4.728
 365     -166.6533055  0.12082E-02    -166.6520973   1.2008        -167.8528731   0.902   0.902   3.267  11.632
 443     -167.8528731  0.58723E-01    -167.7941501  0.10264        -167.8967879   0.656   0.656   4.522   8.404
 475     -167.8967879  0.71660E-02    -167.8896219  0.21590        -168.1055193   0.519   0.519   9.326   4.075
 469     -168.1055193  0.69785E-01    -168.0357347  0.82213E-01    -168.1179479   0.584   0.584   4.930   7.709
 467     -168.1179479  0.57979        -167.5381586  0.53704        -168.0751967   1.381   1.381   2.326  16.334
 460     -168.0751967  0.75392        -167.3212775  0.62700        -167.9482808   1.156   1.156   5.603   6.783
 455     -167.9482808   1.0154        -166.9328604  0.28044        -167.2132993   1.260   1.260   4.182   9.087
 484     -167.2132993  0.18773        -167.0255711   1.1301        -168.1556372   1.399   1.399   3.245  11.710
 500     -168.1556372  0.52327        -167.6323646  0.58568E-01    -167.6909329   1.097   1.097   2.243  16.939
 400     -167.6909329   1.0993        -166.5916095   1.6547        -168.2463385   1.772   1.772   3.117  12.190
 491     -168.2463385   1.3538        -166.8925317  0.25012        -167.1426531   1.125   1.125   3.054  12.441
 483     -167.1426531  0.49104        -166.6516091  0.19161        -166.8432186   1.017   1.017   2.143  17.731
 375     -166.8432186  0.80730E-01    -166.7624883  0.21748        -166.9799718   1.078   1.078   1.748  21.742
 480     -166.9799718  0.15253E-01    -166.9647188  0.67424E-01    -167.0321423   0.424   0.424  10.331   3.678
 464     -167.0321423  0.32077        -166.7113746  0.10418E-01    -166.7217923   0.978   0.978   2.827  13.443
 474     -166.7217923  0.78004E-01    -166.6437882  0.21385        -166.8576417   0.671   0.671   3.378  11.248
 311     -166.8576417  0.48803        -166.3696120   1.9778        -168.3473915   2.164   2.164   1.600  23.747
 174     -168.3473915   1.8501        -166.4972702  0.49238        -166.9896521   1.678   1.678   5.175   7.344
 473     -166.9896521  0.11849E-01    -166.9778032   2.0233        -169.0011488   1.684   1.684   3.911   9.716
 486     -169.0011488   3.5465        -165.4546895  0.86806        -166.3227454   2.100   2.100   2.016  18.847
  48     -166.3227454  0.22696        -166.0957900   2.8273        -168.9231040   1.821   1.821   2.827  13.443
 158     -168.9231040   2.7622        -166.1609372  0.23924E-01    -166.1848610   1.661   1.661   2.499  15.204
  69     -166.1848610  0.19439        -165.9904709   1.7863        -167.7767406   1.366   1.366   5.088   7.468
 173     -167.7767406  0.27429        -167.5024547  0.38995        -167.8924014   1.088   1.088   2.956  12.857
 157     -167.8924014   2.5473        -165.3450553   3.5318        -168.8768834   2.142   2.142   5.172   7.347
 109     -168.8768834   2.7997        -166.0771776  0.29597        -166.3731496   1.612   1.612   3.278  11.591
 135     -166.3731496  0.83555E-01    -166.2895944  0.33173E-01    -166.3227673   0.626   0.626   8.042   4.725
  68     -166.3227673  0.50543        -165.8173384   2.7786        -168.5959139   2.127   2.127   2.209  17.202
 134     -168.5959139  0.13320E-02    -168.5945819  0.14979E-01    -168.6095607   0.330   0.330   3.799  10.002
 108     -168.6095607  0.99596        -167.6136020   2.4259        -170.0394918   1.883   1.883   2.116  17.959
 172     -170.0394918   3.5203        -166.5192396   2.0611        -168.5803260   1.769   1.769  16.958   2.241
  25     -168.5803260  0.35307        -168.2272542  0.81106        -169.0383106   1.684   1.684   2.505  15.167
 272     -169.0383106  0.94837        -168.0899417   1.7576        -169.8475007   1.678   1.678   3.592  10.580
 171     -169.8475007   1.3431        -168.5043582  0.77474E-01    -168.5818320   1.584   1.584   3.615  10.513
 154     -168.5818320  0.38051        -168.2013266  0.29974        -168.5010679   1.676   1.676   2.240  16.963
 206     -168.5010679  0.58072E-01    -168.4429960  0.71243E-01    -168.5142393   0.759   0.759   2.901  13.100
  66     -168.5142393  0.74113        -167.7731138   1.6255        -169.3986548   1.896   1.896   1.918  19.815
 205     -169.3986548   1.0348        -168.3638567  0.13769        -168.5015506   1.425   1.425   3.029  12.547
 222     -168.5015506  0.33413        -168.1674177  0.27167E-01    -168.1945850   1.013   1.013   2.515  15.107
   4     -168.1945850   1.1551        -167.0395011   5.8382        -172.8777364   2.767   2.767   1.709  22.241
  23     -172.8777364   1.8987        -170.9790671  0.13425E-01    -170.9924926   0.990   0.990   6.709   5.664
   7     -170.9924926  0.76379        -170.2287068   2.9056        -173.1343170   2.182   2.182   8.826   4.305
  43     -173.1343170   1.9866        -171.1477215  0.19487        -171.3425902   1.078   1.078   6.609   5.750
  22     -171.3425902   1.3813        -169.9612769   2.2736        -172.2349265   1.521   1.521   9.388   4.048
 131     -172.2349265  0.68718E-02    -172.2280547  0.90626        -173.1343170   0.767   0.767   3.312  11.475
 105     -173.1343170   2.2900        -170.8443154  0.40510E-01    -170.8848258   1.050   1.050   6.684   5.685
  87     -170.8848258  0.84353        -170.0412962  0.84353        -170.8848258   1.269   1.269   3.298  11.521
  65     -170.8848258   1.5371        -169.3477623  0.13872        -169.4864777   1.151   1.151  10.897   3.487
  42     -169.4864777  0.74104E-01    -169.4123736   1.5635        -170.9758958   1.236   1.236   1.542  24.644
  21     -170.9758958   1.6805        -169.2954102   3.5823        -172.8777364   2.011   2.011   2.425  15.669
  41     -172.8777364   2.0846        -170.7931234  0.16377        -170.9568946   1.043   1.043  12.314   3.086
   5     -170.9568946  0.79402E-01    -170.8774927   2.3749        -173.2523784   1.090   1.090   7.776   4.887

 Number of TS in the path       =    178
 Number of cycles               =     73
 bestpathdijkstra> zero weight path exists 
 bestpath> Shortest path in Dijkstra has    178 steps with      0 missing connections, weight=     0.0000    
 bestpath> The unconnected minima in the chain and their distances are:
 

 Elapsed time=                                87.29
 OPTIM> # of energy calls=                      24720 time=           0.38 %=  0.4
 OPTIM> # of energy+gradient calls=           1082512 time=          48.14 %= 55.1
 OPTIM> # of energy+gradient+Hessian calls=       534 time=           0.31 %=  0.4
