
 OPTIM version 34709, 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> 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

 NEWNEBT= T
 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> 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> RMS convergence reset to     0.1000000000E-05 for LBFGS and EF phases for consistency
 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
 fetchz> Coordinates for intermediate steps will not be dumped to file points


 rotcon> Rotational constants (in cm-1) and principal moments of inertia: 
        0.98541         0.98541         0.98541        61.09121        61.09121        61.09121
 symmetry> The full molecular point group is O h .
 symmetry> The largest Abelian subgroup of the full molecular point group is D2h .
 symmetry> Distance tolerance=     0.00010 Inertia tolerance=     0.00010
 symmetry> Order of full point group=    48
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -173.9284266     RMS force=    0.3229923587E-07
 OPTIM> Final energy  =    -173.2523784     RMS force=    0.7462744754E-08
 KeyConnect> Maximum cycles = 100, maximum images = 30
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 0.50
 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 100 images and 1000 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=    0.12811E+06
 decide> The unconnected minima in the chain and their distances are:
     2       11.76     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 1000-iteration DNEB run for minima 1_S and 2_F using 100 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      309.3296804    
 Time to go through NEB:    5.1950040000000000     
 Double-ended search iterations= 1000 RMS= 37.5705 Dev= 62.30% S= 150.67 time= 5.20
 Following   21 images are candidates for TS:   14   18   21   23   25   31   35   38   41   43   47   52   56   58   61   66   69   74   77   80   86  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         28
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         32
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         25
 Converged to TS (number of iterations):          7
 DNEB run yielded 21 true transition state(s) time=      0.78
 Energies:
  -167.78247227591100     
  -168.25769902932470     
  -166.96787918669793     
  -167.72121849238115     
  -167.87609966580371     
  -164.08147392038489     
  -166.96567604612207     
  -167.29485455578879     
  -164.78717710360374     
  -167.71313551075585     
  -165.25778975928662     
  -166.88747145520725     
  -165.67180094205415     
  -164.93979098895670     
  -167.89430180562169     
  -162.81161447845108     
  -167.99775280671503     
  -167.95675976469661     
  -167.01040436413092     
  -168.76623266575118     
  -168.42576740946441     

 >>>>>  Path run for ts 1 ...
 path> golden section + pushoff, energy, delta, step:     -167.796005910111       -0.135336341999164E-01    0.115018989516308    
 Plus  side of path:                     117 steps. Energy=    -168.8219319       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.909665500682       -0.127193224770764       -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -169.2336974       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8219319  1.0395         -167.7824723  1.4512         -169.2336974   2.149   1.847   2.427  15.657
        *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:     -168.272911574796       -0.152125454710870E-01    0.170747079518273    
 Plus  side of path:                      89 steps. Energy=    -168.5316777       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.293264715354       -0.355656860291731E-01   -0.199689437999062    
 Minus side of path:                      87 steps. Energy=    -168.8258121       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5316777 0.27398         -168.2576990 0.56811         -168.8258121   1.806   1.502   2.372  16.020
        *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:     -166.972729419287       -0.485023258949013E-02    0.123533484013805    
 Plus  side of path:                      64 steps. Energy=    -166.9749263       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.972940175124       -0.506098842654978E-02   -0.131810730256084    
 Minus side of path:                     107 steps. Energy=    -168.0795241       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9749263 0.70471E-02     -166.9678792  1.1116         -168.0795241   1.192   1.097   7.206   5.273
        *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:     -167.730492869672       -0.927437729097846E-02    0.120281236513790    
 Plus  side of path:                      78 steps. Energy=    -167.7700750       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.752017585362       -0.307990929808568E-01   -0.196674438757985    
 Minus side of path:                      94 steps. Energy=    -168.8778659       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7700750 0.48856E-01     -167.7212185  1.1566         -168.8778659   1.434   1.348  10.497   3.620
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 path> golden section + pushoff, energy, delta, step:     -167.990678113617       -0.114578447812931        0.199689437999062    
 Plus  side of path:                      69 steps. Energy=    -169.9112488       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.914296758446       -0.381970926422071E-01   -0.169504831513478    
 Minus side of path:                      68 steps. Energy=    -167.9511573       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9112488  2.0351         -167.8760997 0.75058E-01     -167.9511573   1.414   1.288   1.438  26.424
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 path> golden section + pushoff, energy, delta, step:     -164.182332753940       -0.100858833555236        0.199689437999062    
 Plus  side of path:                     145 steps. Energy=    -169.0026489       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -164.129742096228       -0.482681758428214E-01   -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -165.1867702       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0026489  4.9212         -164.0814739  1.1053         -165.1867702   3.211   2.259   1.932  19.666
        *NEW* (Placed in 13)                                    *NEW* (Placed in 14)
 Connection established between members of the U set.

 >>>>>  Path run for ts 7 ...
 path> golden section + pushoff, energy, delta, step:     -166.977053267455       -0.113772213330208E-01    0.158743089255724    
 Plus  side of path:                     113 steps. Energy=    -171.0269006       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.993391547207       -0.277155010851402E-01   -0.199689437999062    
 Minus side of path:                      74 steps. Energy=    -167.2188333       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.0269006  4.0612         -166.9656760 0.25316         -167.2188333   2.242   1.781   8.737   4.349
        *NEW* (Placed in 15)                                    *NEW* (Placed in 16)
 Connection established between members of the U set.

 >>>>>  Path run for ts 8 ...
 path> golden section + pushoff, energy, delta, step:     -167.355875083086       -0.610205272976430E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -168.6867295       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.304208840469       -0.935428468028476E-02   -0.118033988759071    
 Minus side of path:                      85 steps. Energy=    -168.1187202       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6867295  1.3919         -167.2948546 0.82387         -168.1187202   1.958   1.616   3.028  12.552
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 path> golden section + pushoff, energy, delta, step:     -164.852222747514       -0.650456439105938E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -165.8053940       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.827011895157       -0.398347915532611E-01   -0.185528820764301    
 Minus side of path:                     136 steps. Energy=    -165.4742325       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8053940  1.0182         -164.7871771 0.68706         -165.4742325   2.321   1.897   1.722  22.065
        *NEW* (Placed in 19)                                    *NEW* (Placed in 20)
 Connection established between members of the U set.

 >>>>>  Path run for ts 10 ...
 path> golden section + pushoff, energy, delta, step:     -167.787555937886       -0.744204271297519E-01    0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -168.3053007       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.817538851684       -0.104403340928314       -0.199689437999062    
 Minus side of path:                     115 steps. Energy=    -169.3163822       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3053007 0.59217         -167.7131355  1.6032         -169.3163822   1.875   1.593   2.746  13.840
        *NEW* (Placed in 21)                                    *NEW* (Placed in 22)
 Connection established between members of the U set.

 >>>>>  Path run for ts 11 ...
 path> golden section + pushoff, energy, delta, step:     -165.331064276546       -0.732745172592786E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -169.1361491       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.302795920632       -0.450061613455830E-01   -0.199689437999062    
 Minus side of path:                     148 steps. Energy=    -168.6774450       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1361491  3.8784         -165.2577898  3.4197         -168.6774450   3.308   2.498   2.877  13.206
        *NEW* (Placed in 23)                                    *NEW* (Placed in 24)
 Connection established between members of the U set.

 >>>>>  Path run for ts 12 ...
 path> golden section + pushoff, energy, delta, step:     -166.888407834346       -0.936379139233168E-03    0.977527522370142E-01
 Plus  side of path:                     112 steps. Energy=    -167.9595281       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.887984670779       -0.513215571686487E-03   -0.780926397366574E-01
 Minus side of path:                      75 steps. Energy=    -166.8887821       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9595281  1.0721         -166.8874715 0.13106E-02     -166.8887821   1.415   1.356   4.024   9.442
        *NEW* (Placed in 25)                                    *NEW* (Placed in 26)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 path> golden section + pushoff, energy, delta, step:     -165.691193429273       -0.193924872184539E-01    0.173378203016840    
 Plus  side of path:                      64 steps. Energy=    -165.7032021       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.702610452119       -0.308095100650689E-01   -0.187922696004064    
 Minus side of path:                      69 steps. Energy=    -165.8485486       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.7032021 0.31401E-01     -165.6718009 0.17675         -165.8485486   0.695   0.637   5.117   7.426
        *NEW* (Placed in 27)                                    *NEW* (Placed in 28)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 path> golden section + pushoff, energy, delta, step:     -165.109017807823       -0.169226818866264        0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -168.2664641       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.118681145133       -0.178890156175811       -0.199689437999062    
 Minus side of path:                      69 steps. Energy=    -165.5967065       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2664641  3.3267         -164.9397910 0.65692         -165.5967065   1.756   1.560   5.938   6.399
        *NEW* (Placed in 29)                                    *NEW* (Placed in 30)
 Connection established between members of the U set.

 >>>>>  Path run for ts 15 ...
 path> golden section + pushoff, energy, delta, step:     -167.900191159553       -0.588935393159318E-02    0.977527522370142E-01
 Plus  side of path:                      65 steps. Energy=    -167.9106287       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.970774536515       -0.764727308934425E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -168.5134331       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9106287 0.16327E-01     -167.8943018 0.61913         -168.5134331   0.942   0.894   3.207  11.849
        *NEW* (Placed in 31)                                    *NEW* (Placed in 32)
 Connection established between members of the U set.

 >>>>>  Path run for ts 16 ...
 path> golden section + pushoff, energy, delta, step:     -162.817175766031       -0.556128757992269E-02    0.878493822461736E-01
 Plus  side of path:                     169 steps. Energy=    -168.2487424       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -162.853307865120       -0.416933866691807E-01   -0.198300562507537    
 Minus side of path:                      96 steps. Energy=    -163.7145979       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2487424  5.4371         -162.8116145 0.90298         -163.7145979   3.254   2.097   1.930  19.693
        *NEW* (Placed in 33)                                    *NEW* (Placed in 34)
 Connection established between members of the U set.

 >>>>>  Path run for ts 17 ...
 path> golden section + pushoff, energy, delta, step:     -168.096544048935       -0.987912422199599E-01    0.185291572503678    
 Plus  side of path:                      51 steps. Energy=    -168.2235296       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.160058949894       -0.162306143179052       -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -169.4612886       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2235296 0.22578         -167.9977528  1.4635         -169.4612886   1.700   1.612  30.081   1.263
        *NEW* (Placed in 35)                                    *NEW* (Placed in 36)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 path> golden section + pushoff, energy, delta, step:     -168.029646888313       -0.728871236165958E-01    0.199689437999062    
 Plus  side of path:                     103 steps. Energy=    -168.5508934       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.067138758239       -0.110378993541957       -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -168.3581208       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5508934 0.59413         -167.9567598 0.40136         -168.3581208   1.322   1.136   4.127   9.207
        *NEW* (Placed in 37)                                    *NEW* (Placed in 38)
 Connection established between members of the U set.

 >>>>>  Path run for ts 19 ...
 path> golden section + pushoff, energy, delta, step:     -167.095143919157       -0.847395550262320E-01    0.199689437999062    
 Plus  side of path:                      61 steps. Energy=    -169.5207312       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.071227050774       -0.608226866432062E-01   -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -169.8504070       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5207312  2.5103         -167.0104044  2.8400         -169.8504070   2.420   2.231   5.838   6.509
        *NEW* (Placed in 39)                                    *NEW* (Placed in 40)
 Connection established between members of the U set.

 >>>>>  Path run for ts 20 ...
 path> golden section + pushoff, energy, delta, step:     -168.782073164934       -0.158404991829855E-01    0.191796067507426    
 Plus  side of path:                     111 steps. Energy=    -169.6819695       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.766299843879       -0.671781275229932E-04   -0.266217969831596E-01
 Minus side of path:                      58 steps. Energy=    -168.7663114       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6819695 0.91574         -168.7662327 0.78716E-04     -168.7663114   1.383   1.368   2.272  16.723
        *NEW* (Placed in 41)                                    *NEW* (Placed in 42)
 Connection established between members of the U set.

 >>>>>  Path run for ts 21 ...
 path> golden section + pushoff, energy, delta, step:     -168.430479220805       -0.471181134042808E-02    0.125927359254692    
 Plus  side of path:                      85 steps. Energy=    -169.4006562       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.433823385323       -0.805597585866735E-02   -0.163621460513077    
 Minus side of path:                      87 steps. Energy=    -168.6694304       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4006562 0.97489         -168.4257674 0.24366         -168.6694304   1.594   1.435   3.873   9.811
        *NEW* (Placed in 43)                                    *NEW* (Placed in 44)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 44 minima and 21 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      6 missing connections, weight=     542.28    
 decide> The unconnected minima in the chain and their distances are:
     2        1.53    43    44        4.73    34    34        4.02    30    30        5.26    19    19        5.04     8     8        3.05     1 
 

 tryconnect> 60-iteration DNEB run for minima 2_F and 43_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    3.7810000000000343E-003
 Double-ended search iterations= 60 RMS= 0.0167 Dev= 4.48% S= 1.84 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -169.60817358482936     

 >>>>>  Path run for ts 22 ...
 path> golden section + pushoff, energy, delta, step:     -169.742190515226       -0.134016930396484        0.199689437999062    
 Plus  side of path:                      51 steps. Energy=    -170.5560628       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.749703944615       -0.141530359785463       -0.199689437999062    
 Minus side of path:                      61 steps. Energy=    -170.4823107       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.5560628 0.94789         -169.6081736 0.87414         -170.4823107   1.275   1.193   6.340   5.994
        *NEW* (Placed in 45)                                    *NEW* (Placed in 46)
 Connection established between members of the U set.

 tryconnect> 180-iteration DNEB run for minima 34_U and 44_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.731905296    
 Time to go through NEB:    4.2533999999999850E-002
 Double-ended search iterations= 180 RMS= 0.3476 Dev= 14.66% S= 16.39 time= 0.04
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.74704017015947     

 >>>>>  Path run for ts 23 ...
 path> golden section + pushoff, energy, delta, step:     -165.834421371868       -0.873812017084390E-01    0.199689437999062    
 Plus  side of path:                      96 steps. Energy=    -166.7069737       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.798777421702       -0.517372515428463E-01   -0.199689437999062    
 Minus side of path:                      87 steps. Energy=    -165.9268333       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7069737 0.95993         -165.7470402 0.17979         -165.9268333   1.475   1.209   5.060   7.510
        *NEW* (Placed in 47)                                    *NEW* (Placed in 48)
 Connection established between members of the U set.

 tryconnect> 160-iteration DNEB run for minima 30_U and 34_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.287927676    
 Time to go through NEB:    2.9501999999999917E-002
 Double-ended search iterations= 160 RMS= 0.3961 Dev= 4.75% S= 15.10 time= 0.03
 Following    2 images are candidates for TS:    1    7  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -164.64605464346351     
  -165.90596375446768     

 >>>>>  Path run for ts 24 ...
 path> golden section + pushoff, energy, delta, step:     -164.750609400735       -0.104554757271671        0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -165.0409280       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.703613633017       -0.575589895539679E-01   -0.186533820511282    
 Minus side of path:                     144 steps. Energy=    -167.5073887       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.0409280 0.39487         -164.6460546  2.8613         -167.5073887   2.504   2.279   4.707   8.073
        *NEW* (Placed in 49)                                    *NEW* (Placed in 50)
 Connection established between members of the U set.

 >>>>>  Path run for ts 25 ...
 path> golden section + pushoff, energy, delta, step:     -166.003821739242       -0.978579847742083E-01    0.199689437999062    
 Plus  side of path:                      60 steps. Energy=    -166.8406543       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.024193716291       -0.118229961823147       -0.199689437999062    
 Minus side of path:                      53 steps. Energy=    -166.2279873       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8406543 0.93469         -165.9059638 0.32202         -166.2279873   1.019   0.986  32.787   1.159
        *NEW* (Placed in 51)                                    *NEW* (Placed in 52)
 Connection established between members of the U set.

 tryconnect> 200-iteration DNEB run for minima 19_U and 30_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.731905296    
 Time to go through NEB:    6.0039000000000620E-002
 Double-ended search iterations= 200 RMS= 0.7240 Dev= 12.64% S= 24.43 time= 0.06
 Following    3 images are candidates for TS:    5    7   10  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         11
 DNEB run yielded 3 true transition state(s) time=      0.07
 Energies:
  -166.45379394139010     
  -167.10250538592183     
  -168.09832578542714     

 >>>>>  Path run for ts 26 ...
 path> golden section + pushoff, energy, delta, step:     -166.577792695168       -0.123998753777414        0.199689437999062    
 Plus  side of path:                      57 steps. Energy=    -166.7026788       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.513081918562       -0.592879771718060E-01   -0.159985337260518    
 Minus side of path:                      52 steps. Energy=    -166.5787144       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7026788 0.24888         -166.4537939 0.12492         -166.5787144   0.597   0.571  30.715   1.237
        *NEW* (Placed in 53)                                    *NEW* (Placed in 54)
 Connection established between members of the U set.

 >>>>>  Path run for ts 27 ...
 path> golden section + pushoff, energy, delta, step:     -167.226610281249       -0.124104895327633        0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -167.8964087       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.230172131410       -0.127666745488170       -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -168.3662781       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8964087 0.79390         -167.1025054  1.2638         -168.3662781   1.255   1.193  29.044   1.308
        *NEW* (Placed in 55)                                    *NEW* (Placed in 56)
 Connection established between members of the U set.

 >>>>>  Path run for ts 28 ...
 path> golden section + pushoff, energy, delta, step:     -168.136934681867       -0.386088964394560E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -168.3889327       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.133461546346       -0.351357609187630E-01   -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -171.0422572       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3889327 0.29061         -168.0983258  2.9439         -171.0422572   2.373   2.085   1.969  19.300
        *NEW* (Placed in 57)                                    *NEW* (Placed in 58)
 Connection established between members of the U set.

 tryconnect> 200-iteration DNEB run for minima 8_U and 19_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.074783478    
 Time to go through NEB:    5.8781999999999890E-002
 Double-ended search iterations= 200 RMS= 0.4107 Dev= 24.80% S= 17.54 time= 0.06
 Following    3 images are candidates for TS:    1    4    9  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          5
 DNEB run yielded 3 true transition state(s) time=      0.06
 Energies:
  -167.85085598802732     
  -164.68321024247123     
  -165.88956121548040     

 >>>>>  Path run for ts 29 ...
 path> golden section + pushoff, energy, delta, step:     -167.865577324272       -0.147213362446337E-01    0.182897697263914    
 Plus  side of path:                      92 steps. Energy=    -167.9886890       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.865042710154       -0.141867221269365E-01   -0.188543820006635    
 Minus side of path:                      72 steps. Energy=    -167.9270144       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9886890 0.13783         -167.8508560 0.76158E-01     -167.9270144   1.045   0.962   2.727  13.933
        *NEW* (Placed in 59)                                    *NEW* (Placed in 60)
 Connection established between members of the U set.

 >>>>>  Path run for ts 30 ...
 path> golden section + pushoff, energy, delta, step:     -164.817800571858       -0.134590329387038        0.199689437999062    
 Plus  side of path:                     145 steps. Energy=    -169.0514500       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -164.714086055976       -0.308758135045366E-01   -0.135684101759446    
 Minus side of path:                      83 steps. Energy=    -164.9766339       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0514500  4.3682         -164.6832102 0.29342         -164.9766339   2.520   2.192   2.548  14.911
        *NEW* (Placed in 61)                                    *NEW* (Placed in 62)
 Connection established between members of the U set.

 >>>>>  Path run for ts 31 ...
 path> golden section + pushoff, energy, delta, step:     -165.962193042062       -0.726318265815280E-01    0.198684438252080    
 Plus  side of path:                     135 steps. Energy=    -167.7193833       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.038626911051       -0.149065695570300       -0.199689437999062    
 Minus side of path:                      96 steps. Energy=    -169.6005436       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7193833  1.8298         -165.8895612  3.7110         -169.6005436   3.288   2.514   1.779  21.360
        *NEW* (Placed in 63)                                    *NEW* (Placed in 64)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 1_S and 8_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    2.1855999999999653E-002
 Double-ended search iterations= 120 RMS= 0.2023 Dev= 24.34% S= 7.60 time= 0.02
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -167.78247227591083     
  -167.76303238587869     
 isnewts> transition state is the same as number        1 energy=     -167.7824722759
 tryconnect> Will not repeat search for TS      1 same as TS      1

 >>>>>  Path run for ts 32 ...
 path> golden section + pushoff, energy, delta, step:     -167.774597510528       -0.115651246490529E-01    0.164626460260192    
 Plus  side of path:                      84 steps. Energy=    -167.9692091       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.779173363579       -0.161409777007577E-01   -0.195669439010441    
 Minus side of path:                      70 steps. Energy=    -167.8048744       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9692091 0.20618         -167.7630324 0.41842E-01     -167.8048744   0.922   0.887   2.459  15.456
        *NEW* (Placed in 65)                                    *NEW* (Placed in 66)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 66 minima and 32 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     14 steps with     10 missing connections, weight=     442.81    
 decide> The unconnected minima in the chain and their distances are:
     2        1.00    46    46        1.24    43    44        3.31    48    48        4.86    30    30        4.32    53    54        3.92    19    19        4.66    62    62        3.12    59    60        1.40     8     7        3.07     1 
 

 tryconnect> 40-iteration DNEB run for minima 2_F and 46_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7700000000004934E-003
 Double-ended search iterations= 40 RMS= 0.0109 Dev= 1.32% S= 1.09 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=      0.01
 Energies:
  -170.48059487811881     

 >>>>>  Path run for ts 33 ...
 path> golden section + pushoff, energy, delta, step:     -170.482093819091       -0.149894097188508E-02    0.517814047377698E-01
 Plus  side of path:                      50 steps. Energy=    -170.4823107       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.573263724644       -0.926688465248446E-01   -0.199689437999062    
 Minus side of path:                      53 steps. Energy=    -173.2523784       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4823107 0.17159E-02     -170.4805949  2.7718         -173.2523784   1.024   1.005   6.766   5.617
        Known (#46)                                             Known (#2)
 Unconnected minimum 46 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 43_U and 46_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.6949999999997800E-003
 Double-ended search iterations= 40 RMS= 0.0538 Dev= 6.28% S= 1.64 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -170.80017033099094     

 >>>>>  Path run for ts 34 ...
 path> golden section + pushoff, energy, delta, step:     -170.874959083843       -0.747887528521858E-01    0.199689437999062    
 Plus  side of path:                      33 steps. Energy=    -171.4176377       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.957815556904       -0.157645225913171       -0.199689437999062    
 Minus side of path:                      56 steps. Energy=    -173.2523784       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.4176377 0.61747         -170.8001703  2.4522         -173.2523784   2.032   1.854   1.505  25.247
        *NEW* (Placed in 67)                                    Known (#2)
 Unconnected minimum 67 found its way to F set.

 tryconnect> 120-iteration DNEB run for minima 44_U and 48_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.5674999999999883E-002
 Double-ended search iterations= 120 RMS= 0.1547 Dev= 4.14% S= 6.74 time= 0.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.24319018943717     

 >>>>>  Path run for ts 35 ...
 path> golden section + pushoff, energy, delta, step:     -166.258595918876       -0.154057294390384E-01    0.154101966261242    
 Plus  side of path:                     141 steps. Energy=    -168.8206448       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.297263501172       -0.540733117349532E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -167.5328031       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8206448  2.5775         -166.2431902  1.2896         -167.5328031   3.217   2.746   1.725  22.034
        *NEW* (Placed in 68)                                    *NEW* (Placed in 69)
 Connection established between members of the U set.

 tryconnect> 180-iteration DNEB run for minima 30_U and 48_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.731905296    
 Time to go through NEB:    4.4646999999999437E-002
 Double-ended search iterations= 180 RMS= 0.8527 Dev= 28.17% S= 22.36 time= 0.04
 Following    3 images are candidates for TS:    1    4    6  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          9
 DNEB run yielded 3 true transition state(s) time=      0.09
 Energies:
  -165.99869663875694     
  -164.82864134479541     
  -166.77304804470239     

 >>>>>  Path run for ts 36 ...
 path> golden section + pushoff, energy, delta, step:     -166.060731286314       -0.620346475565725E-01    0.199068313996838    
 Plus  side of path:                     187 steps. Energy=    -169.7830264       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.023174682944       -0.244780441866510E-01   -0.158743089255724    
 Minus side of path:                      77 steps. Energy=    -167.0932418       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7830264  3.7843         -165.9986966  1.0945         -167.0932418   2.739   1.963   3.713  10.235
        *NEW* (Placed in 70)                                    *NEW* (Placed in 71)
 Connection established between members of the U set.

 >>>>>  Path run for ts 37 ...
 path> golden section + pushoff, energy, delta, step:     -164.862986526130       -0.343451813346860E-01    0.139320225016900    
 Plus  side of path:                     152 steps. Energy=    -166.7162223       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -164.978649032724       -0.150007687928365       -0.199689437999062    
 Minus side of path:                     121 steps. Energy=    -168.5866908       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7162223  1.8876         -164.8286413  3.7580         -168.5866908   3.064   2.264   1.664  22.839
        *NEW* (Placed in 72)                                    *NEW* (Placed in 73)
 Connection established between members of the U set.

 >>>>>  Path run for ts 38 ...
 path> golden section + pushoff, energy, delta, step:     -166.816179797908       -0.431317532054436E-01    0.199689437999062    
 Plus  side of path:                      96 steps. Energy=    -168.1811814       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.796331832721       -0.232837880182331E-01   -0.167878707763016    
 Minus side of path:                      88 steps. Energy=    -167.0665564       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1811814  1.4081         -166.7730480 0.29351         -167.0665564   1.739   1.402   1.837  20.682
        *NEW* (Placed in 74)                                    *NEW* (Placed in 75)
 Connection established between members of the U set.

 tryconnect> 160-iteration DNEB run for minima 30_U and 53_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.427262471    
 Time to go through NEB:    4.1096999999999717E-002
 Double-ended search iterations= 160 RMS= 0.2884 Dev= 14.44% S= 13.84 time= 0.04
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -168.38561187259793     
  -163.38485448692549     

 >>>>>  Path run for ts 39 ...
 path> golden section + pushoff, energy, delta, step:     -168.392957512079       -0.734563948105915E-02    0.137072977252228    
 Plus  side of path:                      94 steps. Energy=    -168.4564361       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.407130333362       -0.215184607642982E-01   -0.199689437999062    
 Minus side of path:                      94 steps. Energy=    -169.9633306       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4564361 0.70824E-01     -168.3856119  1.5777         -169.9633306   1.865   1.508   1.784  21.303
        *NEW* (Placed in 76)                                    *NEW* (Placed in 77)
 Connection established between members of the U set.

 >>>>>  Path run for ts 40 ...
 path> golden section + pushoff, energy, delta, step:     -163.490338356034       -0.105483869108411        0.199689437999062    
 Plus  side of path:                     119 steps. Energy=    -166.6358564       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -163.458809968410       -0.739554814841767E-01   -0.178403201757552    
 Minus side of path:                      96 steps. Energy=    -168.7418668       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6358564  3.2510         -163.3848545  5.3570         -168.7418668   3.364   2.403   2.188  17.369
        *NEW* (Placed in 78)                                    *NEW* (Placed in 79)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 19_U and 54_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.287927676    
 Time to go through NEB:    2.3431999999999675E-002
 Double-ended search iterations= 140 RMS= 0.3039 Dev= 5.16% S= 12.04 time= 0.02
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):         33
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.17
 Energies:
  -170.27600220187122     
  -166.06741676621999     

 >>>>>  Path run for ts 41 ...
 path> golden section + pushoff, energy, delta, step:     -170.352788299142       -0.767860972711105E-01    0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -173.9284266       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.394825730047       -0.118823528175511       -0.199689437999062    
 Minus side of path:                      45 steps. Energy=    -170.7790343       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.9284266  3.6524         -170.2760022 0.50303         -170.7790343   1.872   1.487   1.336  28.446
        *NEW* (Placed in 80)                                    *NEW* (Placed in 81)
 Connection established between members of the U set.

 >>>>>  Path run for ts 42 ...
 path> golden section + pushoff, energy, delta, step:     -166.085233322405       -0.178165561852950E-01    0.169504831512354    
 Plus  side of path:                      95 steps. Energy=    -166.9598657       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.102078958538       -0.346621923184784E-01   -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -166.4885104       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9598657 0.89245         -166.0674168 0.42109         -166.4885104   1.961   1.496   1.339  28.380
        *NEW* (Placed in 82)                                    *NEW* (Placed in 83)
 Connection established between members of the U set.

 tryconnect> 180-iteration DNEB run for minima 19_U and 62_U using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.575082756    
 Time to go through NEB:    4.2111000000000232E-002
 Double-ended search iterations= 180 RMS= 0.3708 Dev= 13.67% S= 17.74 time= 0.04
 Following    3 images are candidates for TS:    1    4    7  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):         13
 DNEB run yielded 3 true transition state(s) time=      0.16
 Energies:
  -165.68900382074290     
  -167.61609196838324     
  -168.21333759793592     

 >>>>>  Path run for ts 43 ...
 path> golden section + pushoff, energy, delta, step:     -165.692303099496       -0.329927875293379E-02    0.139704100761790    
 Plus  side of path:                     110 steps. Energy=    -168.8267327       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.696436616660       -0.743279591668511E-02   -0.191796067507426    
 Minus side of path:                     117 steps. Energy=    -168.9926291       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8267327  3.1377         -165.6890038  3.3036         -168.9926291   3.564   2.622   1.568  24.236
        *NEW* (Placed in 84)                                    *NEW* (Placed in 85)
 Connection established between members of the U set.

 >>>>>  Path run for ts 44 ...
 path> golden section + pushoff, energy, delta, step:     -167.616293789434       -0.201821050552553E-03    0.515441564800895E-01
 Plus  side of path:                      75 steps. Energy=    -168.0570318       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.616554741063       -0.462772679981072E-03   -0.704365174964689E-01
 Minus side of path:                      76 steps. Energy=    -168.0570318       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0570318 0.44094         -167.6160920 0.44094         -168.0570318   1.138   0.872   3.984   9.538
        *NEW* (Placed in 86)                                    *NEW* (Placed in 87)
 Connection established between members of the U set.

 >>>>>  Path run for ts 45 ...
 path> golden section + pushoff, energy, delta, step:     -168.241267872326       -0.279302743898029E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -168.4707744       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.229627446157       -0.162898482214473E-01   -0.160990337008277    
 Minus side of path:                      64 steps. Energy=    -168.2436068       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4707744 0.25744         -168.2133376 0.30269E-01     -168.2436068   1.038   0.961   5.346   7.108
        *NEW* (Placed in 88)                                    *NEW* (Placed in 89)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 59_U and 62_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.5423000000000187E-002
 Double-ended search iterations= 120 RMS= 0.1538 Dev= 10.81% S= 6.74 time= 0.02
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    6  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.06525176621236     

 >>>>>  Path run for ts 46 ...
 path> golden section + pushoff, energy, delta, step:     -167.147671217400       -0.824194511880307E-01    0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -167.2651876       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.091133121408       -0.258813551952812E-01   -0.152475842510565    
 Minus side of path:                     114 steps. Energy=    -168.7937747       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2651876 0.19994         -167.0652518  1.7285         -168.7937747   1.780   1.630   4.800   7.916
        *NEW* (Placed in 90)                                    *NEW* (Placed in 91)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 8_U and 60_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.6240000000005139E-003
 Double-ended search iterations= 40 RMS= 0.0939 Dev= 3.33% S= 1.87 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=      0.01
 Energies:
  -167.81902541420723     

 >>>>>  Path run for ts 47 ...
 path> golden section + pushoff, energy, delta, step:     -167.887955593311       -0.689301791035462E-01    0.199689437999062    
 Plus  side of path:                     120 steps. Energy=    -169.3977169       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.837940212686       -0.189147984786757E-01   -0.163621460512863    
 Minus side of path:                      65 steps. Energy=    -167.8622513       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3977169  1.5787         -167.8190254 0.43226E-01     -167.8622513   1.769   1.640   2.622  14.492
        *NEW* (Placed in 92)                                    *NEW* (Placed in 93)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 1_S and 7_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    2.1526999999999852E-002
 Double-ended search iterations= 120 RMS= 0.1908 Dev= 19.48% S= 6.77 time= 0.02
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.06064910888588     

 >>>>>  Path run for ts 48 ...
 path> golden section + pushoff, energy, delta, step:     -167.068411794397       -0.776268551121007E-02    0.121286236260772    
 Plus  side of path:                      80 steps. Energy=    -167.7185846       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.103768818231       -0.431197093447508E-01   -0.199689437999062    
 Minus side of path:                     120 steps. Energy=    -168.5190425       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7185846 0.65794         -167.0606491  1.4584         -168.5190425   2.462   1.831  10.085   3.768
        *NEW* (Placed in 94)                                    *NEW* (Placed in 95)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 95 minima and 48 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     18 steps with     13 missing connections, weight=     396.90    
 decide> The unconnected minima in the chain and their distances are:
    45        1.56    43    44        2.37    69    69        4.42    34    34        2.77    52    51        3.80    30    30        2.33    76    76        3.86    82    83        3.90    19    19        4.06    88    88        3.14    62    62        3.13    60    60        1.43    93    93        3.12     1 
 

 tryconnect> 60-iteration DNEB run for minima 43_U and 45_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    3.5619999999996210E-003
 Double-ended search iterations= 60 RMS= 0.0502 Dev= 6.72% S= 2.60 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.00
 Energies:
  -169.60817358482925     
 isnewts> transition state is the same as number       22 energy=     -169.6081735848
 tryconnect> Will not repeat search for TS      1 same as TS     22

 tryconnect> 80-iteration DNEB run for minima 44_U and 69_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.3700000000004309E-003
 Double-ended search iterations= 80 RMS= 0.1822 Dev= 18.78% S= 4.88 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):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.31193423260072     

 >>>>>  Path run for ts 49 ...
 path> golden section + pushoff, energy, delta, step:     -167.340998613329       -0.290643807281015E-01    0.199689437999062    
 Plus  side of path:                     138 steps. Energy=    -168.8681676       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.314647765480       -0.271353287888587E-02   -0.103014999252287    
 Minus side of path:                      98 steps. Energy=    -167.3580604       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8681676  1.5562         -167.3119342 0.46126E-01     -167.3580604   2.018   1.772   5.999   6.334
        *NEW* (Placed in 96)                                    *NEW* (Placed in 97)
 Connection established between members of the U set.

 tryconnect> 160-iteration DNEB run for minima 34_U and 69_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.427262471    
 Time to go through NEB:    3.6493000000000109E-002
 Double-ended search iterations= 160 RMS= 0.6639 Dev= 31.86% S= 16.13 time= 0.04
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -165.90444652582829     
  -168.94546647190887     

 >>>>>  Path run for ts 50 ...
 path> golden section + pushoff, energy, delta, step:     -165.969156678664       -0.647101528353176E-01    0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -166.6782704       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.957485308861       -0.530387830323491E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -166.3592788       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6782704 0.77382         -165.9044465 0.45483         -166.3592788   1.429   1.295   2.881  13.191
        *NEW* (Placed in 98)                                    *NEW* (Placed in 99)
 Connection established between members of the U set.

 >>>>>  Path run for ts 51 ...
 path> golden section + pushoff, energy, delta, step:     -169.058915408046       -0.113448936136649        0.199689437999062    
 Plus  side of path:                      62 steps. Energy=    -170.0267287       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.061559551317       -0.116093079407932       -0.199689437999062    
 Minus side of path:                      64 steps. Energy=    -170.0312003       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0267287  1.0813         -168.9454665  1.0857         -170.0312003   1.760   1.518  10.955   3.469
        *NEW* (Placed in 100)                                   *NEW* (Placed in 101)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 34_U and 52_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.2753000000000014E-002
 Double-ended search iterations= 100 RMS= 0.6792 Dev= 19.35% S= 5.40 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -168.38021900798424     

 >>>>>  Path run for ts 52 ...
 path> golden section + pushoff, energy, delta, step:     -168.394921793778       -0.147027857937303E-01    0.150849718760798    
 Plus  side of path:                     113 steps. Energy=    -168.8475902       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.401377734601       -0.211587266168465E-01   -0.185912696508844    
 Minus side of path:                      65 steps. Energy=    -168.4145902       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8475902 0.46737         -168.3802190 0.34371E-01     -168.4145902   1.218   1.141   2.442  15.558
        *NEW* (Placed in 102)                                   *NEW* (Placed in 103)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 30_U and 51_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.156591268    
 Time to go through NEB:    2.3346000000000089E-002
 Double-ended search iterations= 140 RMS= 0.1973 Dev= 10.58% S= 11.57 time= 0.02
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -166.29754723898392     
  -165.45810458449165     

 >>>>>  Path run for ts 53 ...
 path> golden section + pushoff, energy, delta, step:     -166.298130805021       -0.583566036709726E-03    0.462819094844258E-01
 Plus  side of path:                      62 steps. Energy=    -166.2983122       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.370098950109       -0.725517111246745E-01   -0.199689437999062    
 Minus side of path:                     169 steps. Energy=    -169.2142918       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.2983122 0.76494E-03     -166.2975472  2.9167         -169.2142918   1.762   1.730   2.564  14.822
        *NEW* (Placed in 104)                                   *NEW* (Placed in 105)
 Connection established between members of the U set.

 >>>>>  Path run for ts 54 ...
 path> golden section + pushoff, energy, delta, step:     -165.567651377742       -0.109546793250047        0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -168.4400404       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.544060333162       -0.859557486701590E-01   -0.199689437999062    
 Minus side of path:                     102 steps. Energy=    -169.0329886       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4400404  2.9819         -165.4581046  3.5749         -169.0329886   2.835   2.120   1.774  21.418
        *NEW* (Placed in 106)                                   *NEW* (Placed in 107)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 30_U and 76_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    6.9119999999998072E-003
 Double-ended search iterations= 80 RMS= 0.1268 Dev= 8.02% S= 4.58 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.80328286101593     

 >>>>>  Path run for ts 55 ...
 path> golden section + pushoff, energy, delta, step:     -166.835325963808       -0.320431027921302E-01    0.199689437999062    
 Plus  side of path:                      97 steps. Energy=    -168.3837354       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.846295040931       -0.430121799155643E-01   -0.193184942999728    
 Minus side of path:                     101 steps. Energy=    -167.8371592       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3837354  1.5805         -166.8032829  1.0339         -167.8371592   2.853   2.390   2.133  17.813
        *NEW* (Placed in 108)                                   *NEW* (Placed in 109)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 76_U and 82_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.156591268    
 Time to go through NEB:    2.2695000000000576E-002
 Double-ended search iterations= 140 RMS= 0.3572 Dev= 9.62% S= 10.82 time= 0.02
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -166.32846261787572     
  -168.62163906789462     

 >>>>>  Path run for ts 56 ...
 path> golden section + pushoff, energy, delta, step:     -166.378478423563       -0.500158056874511E-01    0.199689437999062    
 Plus  side of path:                     131 steps. Energy=    -169.1873912       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.428517892749       -0.100055274873426       -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -167.7332661       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1873912  2.8589         -166.3284626  1.4048         -167.7332661   2.603   2.010   3.189  11.914
        *NEW* (Placed in 110)                                   *NEW* (Placed in 111)
 Connection established between members of the U set.

 >>>>>  Path run for ts 57 ...
 path> golden section + pushoff, energy, delta, step:     -168.627361785222       -0.572271732730201E-02    0.104257247258768    
 Plus  side of path:                      62 steps. Energy=    -168.6302913       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.682771477049       -0.611324091545100E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -169.0253396       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6302913 0.86522E-02     -168.6216391 0.40370         -169.0253396   0.739   0.727   2.397  15.856
        *NEW* (Placed in 112)                                   *NEW* (Placed in 113)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 19_U and 83_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.156591268    
 Time to go through NEB:    2.9084000000000998E-002
 Double-ended search iterations= 140 RMS= 0.3490 Dev= 20.69% S= 11.47 time= 0.03
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -168.00349519926547     
  -166.54612238261069     

 >>>>>  Path run for ts 58 ...
 path> golden section + pushoff, energy, delta, step:     -168.006048529062       -0.255332979619993E-02    0.969850007477131E-01
 Plus  side of path:                     103 steps. Energy=    -168.6689728       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.030297635482       -0.268024362165988E-01   -0.199689437999062    
 Minus side of path:                     117 steps. Energy=    -170.8678229       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6689728 0.66548         -168.0034952  2.8643         -170.8678229   2.596   2.186   1.778  21.367
        *NEW* (Placed in 114)                                   *NEW* (Placed in 115)
 Connection established between members of the U set.

 >>>>>  Path run for ts 59 ...
 path> golden section + pushoff, energy, delta, step:     -166.606604252973       -0.604818703625654E-01    0.164863708517872    
 Plus  side of path:                      52 steps. Energy=    -166.7253406       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.589872859689       -0.437504770787598E-01   -0.148455843519911    
 Minus side of path:                      55 steps. Energy=    -166.7019370       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7253406 0.17922         -166.5461224 0.15581         -166.7019370   0.681   0.627  29.922   1.270
        *NEW* (Placed in 116)                                   *NEW* (Placed in 117)
 Connection established between members of the U set.

 tryconnect> 160-iteration DNEB run for minima 19_U and 88_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.427262471    
 Time to go through NEB:    2.9379000000000488E-002
 Double-ended search iterations= 160 RMS= 0.3084 Dev= 18.43% S= 14.94 time= 0.03
 Following    3 images are candidates for TS:    3    5    8  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):          4
 DNEB run yielded 3 true transition state(s) time=      0.07
 Energies:
  -165.81074008445120     
  -168.72378659563063     
  -166.73774189228581     

 >>>>>  Path run for ts 60 ...
 path> golden section + pushoff, energy, delta, step:     -165.821293005402       -0.105529209504027E-01    0.133820729751651    
 Plus  side of path:                      59 steps. Energy=    -165.8253351       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.861431641476       -0.506915570248054E-01   -0.199689437999062    
 Minus side of path:                     137 steps. Energy=    -167.0088239       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8253351 0.14595E-01     -165.8107401  1.1981         -167.0088239   1.518   1.447   5.615   6.768
        *NEW* (Placed in 118)                                   *NEW* (Placed in 119)
 Connection established between members of the U set.

 >>>>>  Path run for ts 61 ...
 path> golden section + pushoff, energy, delta, step:     -168.753478442526       -0.296918468949627E-01    0.166873708013092    
 Plus  side of path:                      84 steps. Energy=    -169.0484103       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.811494954473       -0.877083588424057E-01   -0.199689437999062    
 Minus side of path:                      58 steps. Energy=    -168.9904975       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0484103 0.32462         -168.7237866 0.26671         -168.9904975   1.108   1.060   7.475   5.084
        *NEW* (Placed in 120)                                   *NEW* (Placed in 121)
 Connection established between members of the U set.

 >>>>>  Path run for ts 62 ...
 path> golden section + pushoff, energy, delta, step:     -166.803209732047       -0.654678397613111E-01    0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -169.6045372       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.809191201074       -0.714493087884591E-01   -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -167.7861733       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6045372  2.8668         -166.7377419  1.0484         -167.7861733   2.109   1.768   1.850  20.545
        *NEW* (Placed in 122)                                   *NEW* (Placed in 123)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 62_U and 88_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.8668999999999158E-002
 Double-ended search iterations= 120 RMS= 0.1832 Dev= 16.29% S= 8.43 time= 0.02
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):         22
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -165.20030355473483     
  -167.66482627933013     

 >>>>>  Path run for ts 63 ...
 path> golden section + pushoff, energy, delta, step:     -165.240269394833       -0.399658400981764E-01    0.199689437999062    
 Plus  side of path:                     119 steps. Energy=    -167.5287159       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.222039624825       -0.217360700901850E-01   -0.161374212752820    
 Minus side of path:                      92 steps. Energy=    -166.0091582       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5287159  2.3284         -165.2003036 0.80885         -166.0091582   2.472   2.034   2.656  14.309
        *NEW* (Placed in 124)                                   *NEW* (Placed in 125)
 Connection established between members of the U set.

 >>>>>  Path run for ts 64 ...
 path> golden section + pushoff, energy, delta, step:     -167.677510192585       -0.126839132553300E-01    0.164005336257621    
 Plus  side of path:                      71 steps. Energy=    -167.8032272       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.696024300588       -0.311980212582341E-01   -0.199689437999062    
 Minus side of path:                      99 steps. Energy=    -169.0765744       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8032272 0.13840         -167.6648263  1.4117         -169.0765744   1.677   1.461   3.934   9.659
        *NEW* (Placed in 126)                                   *NEW* (Placed in 127)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 60_U and 62_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.4654000000000167E-002
 Double-ended search iterations= 120 RMS= 0.1628 Dev= 5.15% S= 7.32 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.38454806230675     

 >>>>>  Path run for ts 65 ...
 path> golden section + pushoff, energy, delta, step:     -167.435888249249       -0.513401869425536E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -167.8999168       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.437965995826       -0.534179335188014E-01   -0.199689437999062    
 Minus side of path:                      95 steps. Energy=    -167.6574516       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8999168 0.51537         -167.3845481 0.27290         -167.6574516   1.223   1.128   2.998  12.675
        *NEW* (Placed in 128)                                   *NEW* (Placed in 129)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 60_U and 93_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.6839999999991306E-003
 Double-ended search iterations= 40 RMS= 0.0475 Dev= 3.10% S= 1.87 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:
  -167.77488807786605     

 >>>>>  Path run for ts 66 ...
 path> golden section + pushoff, energy, delta, step:     -167.810021613939       -0.351335360730047E-01    0.189164944008859    
 Plus  side of path:                      74 steps. Energy=    -167.8361813       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.825498058389       -0.506099805225233E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -167.9270144       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8361813 0.61293E-01     -167.7748881 0.15213         -167.9270144   0.793   0.777   3.248  11.698
        *NEW* (Placed in 130)                                   Known (#60)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 1_S and 93_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    2.5448000000000803E-002
 Double-ended search iterations= 120 RMS= 0.1387 Dev= 21.95% S= 6.83 time= 0.03
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          5
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -168.77749493346207     
  -167.91091870332269     

 >>>>>  Path run for ts 67 ...
 path> golden section + pushoff, energy, delta, step:     -168.849288432216       -0.717934987541184E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -169.2336974       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.866220966580       -0.887260331180073E-01   -0.199689437999062    
 Minus side of path:                      65 steps. Energy=    -173.9284266       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2336974 0.45620         -168.7774949  5.1509         -173.9284266   2.089   1.903   1.788  21.250
        Known (#4)                                              Known (#1)
 Unconnected minimum 4 found its way to S set.

 >>>>>  Path run for ts 68 ...
 path> golden section + pushoff, energy, delta, step:     -167.912506594695       -0.158789137185522E-02    0.892382577389552E-01
 Plus  side of path:                     106 steps. Energy=    -169.3205763       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.914186101243       -0.326739792012631E-02   -0.120043988253167    
 Minus side of path:                      78 steps. Energy=    -168.0217888       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3205763  1.4097         -167.9109187 0.11087         -168.0217888   1.645   1.457   1.879  20.222
        *NEW* (Placed in 131)                                   *NEW* (Placed in 132)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 132 minima and 68 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     25 steps with     16 missing connections, weight=     355.04    
 decide> The unconnected minima in the chain and their distances are:
    46        1.24    43    44        1.58    96    96        1.87    69    69        4.13    98    99        2.83    33    34        2.89    51    51        3.63   104   105        3.31   111   111        3.39   117   116        3.46    19    19        3.98   125   125        2.57    62    62        2.73   129   129        1.79    60   130        2.02    66    66        2.86     3 
 

 tryconnect> 60-iteration DNEB run for minima 43_U and 46_F using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    4.0469999999999118E-003
 Double-ended search iterations= 60 RMS= 0.1855 Dev= 28.36% S= 2.62 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=      0.01
 Energies:
  -169.36565835488196     

 >>>>>  Path run for ts 69 ...
 path> golden section + pushoff, energy, delta, step:     -169.483170869405       -0.117512514523440        0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -173.2523784       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.396108850009       -0.304504951272975E-01   -0.131189606253084    
 Minus side of path:                      76 steps. Energy=    -169.4960286       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.2523784  3.8867         -169.3656584 0.13037         -169.4960286   1.690   1.539   3.526  10.779
        Known (#2)                                              *NEW* (Placed in 133)
 Unconnected minimum 133 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 44_U and 96_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    3.9950000000015251E-003
 Double-ended search iterations= 60 RMS= 0.0826 Dev= 3.67% S= 2.17 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=      0.01
 Energies:
  -168.21182235685188     

 >>>>>  Path run for ts 70 ...
 path> golden section + pushoff, energy, delta, step:     -168.240953605777       -0.291312489248696E-01    0.199689437999062    
 Plus  side of path:                      94 steps. Energy=    -168.8681676       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.235660315793       -0.238379589408169E-01   -0.199689437999062    
 Minus side of path:                     107 steps. Energy=    -168.8978499       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8681676 0.65635         -168.2118224 0.68603         -168.8978499   2.076   1.348   2.672  14.222
        Known (#96)                                             *NEW* (Placed in 134)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 69_U and 96_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    3.4930000000006345E-003
 Double-ended search iterations= 60 RMS= 0.0646 Dev= 3.98% S= 3.38 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=      0.01
 Energies:
  -167.48573806992383     

 >>>>>  Path run for ts 71 ...
 path> golden section + pushoff, energy, delta, step:     -167.579939326384       -0.942012564598826E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -168.3229640       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.579037416176       -0.932993462522234E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -167.9797635       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3229640 0.83723         -167.4857381 0.49403         -167.9797635   1.285   1.201   3.959   9.598
        *NEW* (Placed in 135)                                   *NEW* (Placed in 136)
 Connection established between members of the U set.

 tryconnect> 160-iteration DNEB run for minima 69_U and 98_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.575082756    
 Time to go through NEB:    3.5458999999999463E-002
 Double-ended search iterations= 160 RMS= 0.9345 Dev= 36.35% S= 19.87 time= 0.04
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -166.45010716698141     
  -166.31576614320900     

 >>>>>  Path run for ts 72 ...
 path> golden section + pushoff, energy, delta, step:     -166.461417042755       -0.113098757735770E-01    0.109903370000793    
 Plus  side of path:                      88 steps. Energy=    -166.5594474       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.473059921831       -0.229527548495128E-01   -0.148218595262230    
 Minus side of path:                      95 steps. Energy=    -166.8209141       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.5594474 0.10934         -166.4501072 0.37081         -166.8209141   0.929   0.800   8.816   4.310
        *NEW* (Placed in 137)                                   *NEW* (Placed in 138)
 Connection established between members of the U set.

 >>>>>  Path run for ts 73 ...
 path> golden section + pushoff, energy, delta, step:     -166.352367640801       -0.366014975921019E-01    0.198063314249857    
 Plus  side of path:                     149 steps. Energy=    -169.1667309       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.375809011542       -0.600428683333689E-01   -0.199689437999062    
 Minus side of path:                     133 steps. Energy=    -172.8777364       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1667309  2.8510         -166.3157661  6.5620         -172.8777364   3.873   2.629   2.035  18.670
        *NEW* (Placed in 139)                                   *NEW* (Placed in 140)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 33_U and 99_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.0132999999999726E-002
 Double-ended search iterations= 100 RMS= 0.4498 Dev= 14.16% S= 6.23 time= 0.01
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -167.69009100005579     
  -167.30979837522102     

 >>>>>  Path run for ts 74 ...
 path> golden section + pushoff, energy, delta, step:     -167.751279690770       -0.611886907140047E-01    0.193422191257408    
 Plus  side of path:                      70 steps. Energy=    -167.7744618       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.739116288089       -0.490252880329081E-01   -0.199689437999062    
 Minus side of path:                     126 steps. Energy=    -168.5859545       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7744618 0.84371E-01     -167.6900910 0.89586         -168.5859545   1.052   0.985  13.455   2.824
        *NEW* (Placed in 141)                                   *NEW* (Placed in 142)
 Connection established between members of the U set.

 >>>>>  Path run for ts 75 ...
 path> golden section + pushoff, energy, delta, step:     -167.419348483620       -0.109550108399418        0.199689437999062    
 Plus  side of path:                     114 steps. Energy=    -170.0205033       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.421532179250       -0.111733804029370       -0.199689437999062    
 Minus side of path:                      83 steps. Energy=    -168.6554652       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0205033  2.7107         -167.3097984  1.3457         -168.6554652   2.576   2.115   3.798  10.005
        *NEW* (Placed in 143)                                   *NEW* (Placed in 144)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 34_U and 51_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.0164999999998869E-002
 Double-ended search iterations= 100 RMS= 0.2112 Dev= 5.04% S= 7.01 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):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -164.17530777094512     

 >>>>>  Path run for ts 76 ...
 path> golden section + pushoff, energy, delta, step:     -164.222671183987       -0.473634130422056E-01    0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -164.3388097       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.221508855503       -0.462010845574810E-01   -0.199689437999062    
 Minus side of path:                      74 steps. Energy=    -164.3417574       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.3388097 0.16350         -164.1753078 0.16645         -164.3417574   0.818   0.773   3.833   9.915
        *NEW* (Placed in 145)                                   *NEW* (Placed in 146)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 51_U and 104_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.156591268    
 Time to go through NEB:    2.1167999999999410E-002
 Double-ended search iterations= 140 RMS= 0.2270 Dev= 11.16% S= 9.63 time= 0.02
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -164.74100588685073     
  -166.00318803339110     

 >>>>>  Path run for ts 77 ...
 path> golden section + pushoff, energy, delta, step:     -164.761069211738       -0.200633248869906E-01    0.150849718760798    
 Plus  side of path:                      75 steps. Energy=    -164.7724168       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.781696839617       -0.406909527660559E-01   -0.196674438757985    
 Minus side of path:                      96 steps. Energy=    -170.5076067       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.7724168 0.31411E-01     -164.7410059  5.7666         -170.5076067   1.900   1.775   1.639  23.182
        *NEW* (Placed in 147)                                   *NEW* (Placed in 148)
 Connection established between members of the U set.

 >>>>>  Path run for ts 78 ...
 path> golden section + pushoff, energy, delta, step:     -166.008452075760       -0.526404236921962E-02    0.144966347757801    
 Plus  side of path:                      74 steps. Energy=    -166.0153126       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.039235028462       -0.360469950709614E-01   -0.199689437999062    
 Minus side of path:                     115 steps. Energy=    -167.3189962       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.0153126 0.12125E-01     -166.0031880  1.3158         -167.3189962   1.464   1.395   2.557  14.863
        *NEW* (Placed in 149)                                   *NEW* (Placed in 150)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 105_U and 111_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.6527999999999210E-002
 Double-ended search iterations= 120 RMS= 0.3402 Dev= 26.81% S= 9.19 time= 0.02
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -168.24280947817402     
  -166.81992798598753     

 >>>>>  Path run for ts 79 ...
 path> golden section + pushoff, energy, delta, step:     -168.251862810266       -0.905333209161086E-02    0.156733089760719    
 Plus  side of path:                      67 steps. Energy=    -168.2889390       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.247953810890       -0.514433271558801E-02   -0.129563482503531    
 Minus side of path:                      71 steps. Energy=    -168.5163655       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2889390 0.46129E-01     -168.2428095 0.27356         -168.5163655   0.872   0.826   4.798   7.919
        *NEW* (Placed in 151)                                   *NEW* (Placed in 152)
 Minima rack redimentioned to hold 300 minima.
 Connection established between members of the U set.

 >>>>>  Path run for ts 80 ...
 path> golden section + pushoff, energy, delta, step:     -166.849202957405       -0.292749714171805E-01    0.173378203016840    
 Plus  side of path:                      79 steps. Energy=    -166.9568962       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.870600852727       -0.506728667393190E-01   -0.199689437999062    
 Minus side of path:                      72 steps. Energy=    -166.9223025       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9568962 0.13697         -166.8199280 0.10237         -166.9223025   0.753   0.723   2.883  13.179
        *NEW* (Placed in 153)                                   *NEW* (Placed in 154)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 111_U and 117_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.7003000000000767E-002
 Double-ended search iterations= 120 RMS= 0.2899 Dev= 9.66% S= 11.30 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):         15
 DNEB run yielded 2 true transition state(s) time=      0.06
 Energies:
  -167.27576795305518     
  -165.94113443174118     

 >>>>>  Path run for ts 81 ...
 path> golden section + pushoff, energy, delta, step:     -167.279704913833       -0.393696077739492E-02    0.148218595262230    
 Plus  side of path:                     150 steps. Energy=    -168.1307707       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.289854471615       -0.140865185603047E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -167.3397251       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1307707 0.85500         -167.2757680 0.63957E-01     -167.3397251   2.007   1.850   1.986  19.130
        *NEW* (Placed in 155)                                   *NEW* (Placed in 156)
 Connection established between members of the U set.

 >>>>>  Path run for ts 82 ...
 path> golden section + pushoff, energy, delta, step:     -166.043659832372       -0.102525400631123        0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -166.1394743       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.983187433847       -0.420530021059733E-01   -0.192801067254970    
 Minus side of path:                     118 steps. Energy=    -167.2460134       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.1394743 0.19834         -165.9411344  1.3049         -167.2460134   1.821   1.702   2.368  16.050
        *NEW* (Placed in 157)                                   *NEW* (Placed in 158)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 19_U and 116_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.5462999999998672E-002
 Double-ended search iterations= 120 RMS= 0.5621 Dev= 5.71% S= 12.23 time= 0.02
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -167.10784525385813     
  -164.69449965792316     

 >>>>>  Path run for ts 83 ...
 path> golden section + pushoff, energy, delta, step:     -167.183135819903       -0.752905660443730E-01    0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -167.2181492       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.183215614588       -0.753703607300338E-01   -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -167.5167347       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2181492 0.11030         -167.1078453 0.40889         -167.5167347   0.826   0.803   9.602   3.957
        *NEW* (Placed in 159)                                   *NEW* (Placed in 160)
 Connection established between members of the U set.

 >>>>>  Path run for ts 84 ...
 path> golden section + pushoff, energy, delta, step:     -164.711367704431       -0.168680465082502E-01    0.113392865759050    
 Plus  side of path:                      56 steps. Energy=    -164.7371318       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.770567192164       -0.760675342406500E-01   -0.191174943505203    
 Minus side of path:                      56 steps. Energy=    -164.9131533       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.7371318 0.42632E-01     -164.6944997 0.21865         -164.9131533   0.527   0.506  30.797   1.234
        *NEW* (Placed in 161)                                   *NEW* (Placed in 162)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 19_U and 125_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.156591268    
 Time to go through NEB:    2.3369000000000639E-002
 Double-ended search iterations= 140 RMS= 0.3737 Dev= 22.97% S= 11.58 time= 0.02
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -166.31177694842185     
  -163.37273838323810     

 >>>>>  Path run for ts 85 ...
 path> golden section + pushoff, energy, delta, step:     -166.458413237995       -0.146636289573479        0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -167.4018345       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.471543070017       -0.159766121595425       -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -169.6005436       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4018345  1.0901         -166.3117769  3.2888         -169.6005436   2.701   2.108   2.632  14.435
        *NEW* (Placed in 163)                                   Known (#64)
 Connection established between members of the U set.

 >>>>>  Path run for ts 86 ...
 path> golden section + pushoff, energy, delta, step:     -163.476281187967       -0.103542804728818        0.199689437999062    
 Plus  side of path:                     101 steps. Energy=    -166.0091582       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -163.400684300524       -0.279459172863028E-01   -0.168883707510131    
 Minus side of path:                     128 steps. Energy=    -165.9571468       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.0091582  2.6364         -163.3727384  2.5844         -165.9571468   2.717   2.117   2.837  13.397
        Known (#125)                                            *NEW* (Placed in 164)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 62_U and 125_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.4734000000000691E-002
 Double-ended search iterations= 100 RMS= 0.2849 Dev= 17.51% S= 6.56 time= 0.01
 Following    1 images are candidates for TS:    5  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.30208624457848     

 >>>>>  Path run for ts 87 ...
 path> golden section + pushoff, energy, delta, step:     -165.323397785783       -0.213115412042839E-01    0.181271573514362    
 Plus  side of path:                      99 steps. Energy=    -168.1394901       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.324010055827       -0.219238112483140E-01   -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -165.9831560       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1394901  2.8374         -165.3020862 0.68107         -165.9831560   2.369   1.982   1.666  22.809
        *NEW* (Placed in 165)                                   *NEW* (Placed in 166)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 62_U and 129_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.0210999999999970E-002
 Double-ended search iterations= 100 RMS= 0.0986 Dev= 12.27% S= 5.38 time= 0.01
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -167.18605079761716     
  -168.28438707021414     

 >>>>>  Path run for ts 88 ...
 path> golden section + pushoff, energy, delta, step:     -167.238631854202       -0.525810565852680E-01    0.199689437999062    
 Plus  side of path:                     195 steps. Energy=    -168.8218337       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.231328216862       -0.452774192448828E-01   -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -167.8495981       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8218337  1.6358         -167.1860508 0.66355         -167.8495981   2.446   2.052   2.867  13.252
        *NEW* (Placed in 167)                                   *NEW* (Placed in 168)
 Connection established between members of the U set.

 >>>>>  Path run for ts 89 ...
 path> golden section + pushoff, energy, delta, step:     -168.404768836950       -0.120381766736017        0.199689437999062    
 Plus  side of path:                      75 steps. Energy=    -168.7039318       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.402073433032       -0.117686362817807       -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -168.8224573       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7039318 0.41954         -168.2843871 0.53807         -168.8224573   1.037   0.972   4.775   7.958
        *NEW* (Placed in 169)                                   *NEW* (Placed in 170)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 60_U and 129_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    3.7520000000004217E-003
 Double-ended search iterations= 60 RMS= 0.1622 Dev= 2.51% S= 2.95 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -169.15798966732439     

 >>>>>  Path run for ts 90 ...
 path> golden section + pushoff, energy, delta, step:     -169.162388806376       -0.439913905177036E-02    0.125543483508330    
 Plus  side of path:                      85 steps. Energy=    -169.4396585       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.163110725982       -0.512105865800550E-02   -0.121907360263343    
 Minus side of path:                      81 steps. Energy=    -169.3053517       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4396585 0.28167         -169.1579897 0.14736         -169.3053517   1.145   1.002   4.071   9.334
        *NEW* (Placed in 171)                                   *NEW* (Placed in 172)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 66_U and 130_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    6.7389999999996064E-003
 Double-ended search iterations= 80 RMS= 0.1415 Dev= 4.22% S= 3.36 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=      0.01
 Energies:
  -167.61779477090712     

 >>>>>  Path run for ts 91 ...
 path> golden section + pushoff, energy, delta, step:     -167.632502644720       -0.147078738125117E-01    0.162232585020776    
 Plus  side of path:                      99 steps. Energy=    -167.8799822       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.667730756033       -0.499359851257282E-01   -0.199689437999062    
 Minus side of path:                      98 steps. Energy=    -168.2198662       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8799822 0.26219         -167.6177948 0.60207         -168.2198662   1.950   1.641   2.509  15.147
        *NEW* (Placed in 173)                                   *NEW* (Placed in 174)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 3_S and 66_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.0355999999999810E-002
 Double-ended search iterations= 100 RMS= 0.0994 Dev= 7.27% S= 5.08 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -168.49777416053658     
  -166.02115803741236     

 >>>>>  Path run for ts 92 ...
 path> golden section + pushoff, energy, delta, step:     -168.508155329748       -0.103811692113709E-01    0.191412191762883    
 Plus  side of path:                      66 steps. Energy=    -168.5282116       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.501556205779       -0.378204524261605E-02   -0.136067977503989    
 Minus side of path:                      92 steps. Energy=    -168.8219319       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5282116 0.30437E-01     -168.4977742 0.32416         -168.8219319   0.992   0.909   3.183  11.938
        *NEW* (Placed in 175)                                   Known (#3)
 Unconnected minimum 175 found its way to S set.

 >>>>>  Path run for ts 93 ...
 path> golden section + pushoff, energy, delta, step:     -166.127976760523       -0.106818723110280        0.199689437999062    
 Plus  side of path:                     150 steps. Energy=    -170.9516140       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.136432922984       -0.115274885572092       -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -167.0336081       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9516140  4.9305         -166.0211580  1.0125         -167.0336081   3.155   2.742   1.859  20.436
        *NEW* (Placed in 176)                                   *NEW* (Placed in 177)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 177 minima and 93 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     32 steps with     20 missing connections, weight=     312.38    
 decide> The unconnected minima in the chain and their distances are:
   133        0.52    43    44        0.86   134    96        1.79   135   136        0.94    69    69        4.07   144   144        1.96   141   142        1.21    33    34        2.03   146   145        1.94    51    51        3.32   149   149        1.50   104   105        3.18   153   153        3.46   117   117        3.52    19    19        3.84   164   164        2.54    62    62        2.16   168   167        2.46     8     8        2.09   177   177        1.92   175 
 

 tryconnect> 40-iteration DNEB run for minima 43_U and 133_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6080000000009420E-003
 Double-ended search iterations= 40 RMS= 0.0078 Dev= 2.83% S= 0.56 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:
  -169.35128969533028     

 >>>>>  Path run for ts 94 ...
 path> golden section + pushoff, energy, delta, step:     -169.417233354158       -0.659436588278766E-01    0.194811066750190    
 Plus  side of path:                      76 steps. Energy=    -169.4960286       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.384195971381       -0.329062760511931E-01   -0.166489832268334    
 Minus side of path:                      66 steps. Energy=    -169.4006562       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4960286 0.14474         -169.3512897 0.49367E-01     -169.4006562   0.545   0.524   4.134   9.193
        Known (#133)                                            Known (#43)
 Unconnected minimum 43 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 44_F and 134_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6729999999984813E-003
 Double-ended search iterations= 40 RMS= 0.0156 Dev= 0.70% S= 0.93 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:
  -168.58624544478252     

 >>>>>  Path run for ts 95 ...
 path> golden section + pushoff, energy, delta, step:     -168.620964152411       -0.347187076286275E-01    0.190791067758840    
 Plus  side of path:                      79 steps. Energy=    -168.8978499       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.609317118738       -0.230716739553429E-01   -0.174383202764384    
 Minus side of path:                      71 steps. Energy=    -168.6694304       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8978499 0.31160         -168.5862454 0.83185E-01     -168.6694304   0.932   0.856   2.929  12.973
        Known (#134)                                            Known (#44)
 Unconnected minimum 134 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 96_F and 135_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    3.5910000000001219E-003
 Double-ended search iterations= 60 RMS= 0.1202 Dev= 6.86% S= 2.71 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.29605746279003     

 >>>>>  Path run for ts 96 ...
 path> golden section + pushoff, energy, delta, step:     -168.298509932200       -0.245246940974653E-02    0.839760107361489E-01
 Plus  side of path:                      68 steps. Energy=    -168.3046417       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.326160276825       -0.301028140350752E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -168.4946031       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3046417 0.85842E-02     -168.2960575 0.19855         -168.4946031   0.721   0.684   3.674  10.344
        *NEW* (Placed in 178)                                   *NEW* (Placed in 179)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 69_U and 136_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.5970000000002926E-003
 Double-ended search iterations= 40 RMS= 0.0188 Dev= 2.62% S= 1.07 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=      0.01
 Energies:
  -167.50606649605214     

 >>>>>  Path run for ts 97 ...
 path> golden section + pushoff, energy, delta, step:     -167.530349969697       -0.242834736446014E-01    0.165247584263539    
 Plus  side of path:                      86 steps. Energy=    -167.9797635       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.523841538837       -0.177750427844217E-01   -0.141567472769933    
 Minus side of path:                      57 steps. Energy=    -167.5328031       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9797635 0.47370         -167.5060665 0.26737E-01     -167.5328031   1.001   0.940   5.501   6.908
        Known (#136)                                            Known (#69)
 Connection established between members of the U set.

 tryconnect> 160-iteration DNEB run for minima 69_U and 144_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.427262471    
 Time to go through NEB:    3.8054999999999950E-002
 Double-ended search iterations= 160 RMS= 0.4758 Dev= 25.85% S= 12.65 time= 0.04
 Following    2 images are candidates for TS:    3    7  
 Converged to TS (number of iterations):         19
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -165.46893917502325     
  -165.79475259292172     

 >>>>>  Path run for ts 98 ...
 path> golden section + pushoff, energy, delta, step:     -165.480238615141       -0.112994401181652E-01    0.181271573514362    
 Plus  side of path:                     102 steps. Energy=    -166.2730766       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.472304758990       -0.336558396682562E-02   -0.113392865759050    
 Minus side of path:                     139 steps. Energy=    -166.0639393       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.2730766 0.80414         -165.4689392 0.59500         -166.0639393   2.224   1.882   2.452  15.499
        *NEW* (Placed in 180)                                   *NEW* (Placed in 181)
 Connection established between members of the U set.

 >>>>>  Path run for ts 99 ...
 path> golden section + pushoff, energy, delta, step:     -165.899566453448       -0.104813860525923        0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -166.3766789       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.848671108243       -0.539185153214703E-01   -0.199689437999062    
 Minus side of path:                      87 steps. Energy=    -169.4310748       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.3766789 0.58193         -165.7947526  3.6363         -169.4310748   1.972   1.701   5.485   6.928
        *NEW* (Placed in 182)                                   *NEW* (Placed in 183)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 141_U and 144_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    3.7039999999990414E-003
 Double-ended search iterations= 60 RMS= 0.2779 Dev= 5.84% S= 3.14 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=      0.02
 Energies:
  -167.65580787467934     

 >>>>>  Path run for ts 100 ...
 path> golden section + pushoff, energy, delta, step:     -167.673861702345       -0.180538276659661E-01    0.169504831513478    
 Plus  side of path:                     157 steps. Energy=    -169.5733581       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.661838674497       -0.603079981735277E-02   -0.108898370250869    
 Minus side of path:                      75 steps. Energy=    -167.6721880       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5733581  1.9176         -167.6558079 0.16380E-01     -167.6721880   2.170   2.037   2.134  17.808
        *NEW* (Placed in 184)                                   *NEW* (Placed in 185)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 33_U and 142_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6429999999996170E-003
 Double-ended search iterations= 40 RMS= 0.0322 Dev= 2.89% S= 1.51 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -168.47730201407552     
 TS rack redimentioned to hold 200 ts.

 >>>>>  Path run for ts 101 ...
 path> golden section + pushoff, energy, delta, step:     -168.490790896556       -0.134888824802886E-01    0.195048315007870    
 Plus  side of path:                     104 steps. Energy=    -168.6937430       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.481891193178       -0.458917910216883E-02   -0.117650113013404    
 Minus side of path:                      71 steps. Energy=    -168.4855968       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6937430 0.21644         -168.4773020 0.82948E-02     -168.4855968   1.222   1.195   2.487  15.276
        *NEW* (Placed in 186)                                   *NEW* (Placed in 187)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 34_U and 146_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    6.9259999999999877E-003
 Double-ended search iterations= 80 RMS= 0.1182 Dev= 5.68% S= 3.61 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -164.30593417468805     

 >>>>>  Path run for ts 102 ...
 path> golden section + pushoff, energy, delta, step:     -164.330435832382       -0.245016576944010E-01    0.149460843267454    
 Plus  side of path:                      67 steps. Energy=    -164.3417574       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.323609077043       -0.176749023549121E-01   -0.156111965755337    
 Minus side of path:                      89 steps. Energy=    -164.4568242       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.3417574 0.35823E-01     -164.3059342 0.15089         -164.4568242   0.931   0.882   6.682   5.687
        Known (#146)                                            *NEW* (Placed in 188)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 51_U and 145_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.2270000000002028E-003
 Double-ended search iterations= 60 RMS= 0.0724 Dev= 4.05% S= 3.23 time= 0.00
 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):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.49795430530966     

 >>>>>  Path run for ts 103 ...
 path> golden section + pushoff, energy, delta, step:     -167.498431153343       -0.476848033798660E-03    0.386257872409470E-01
 Plus  side of path:                      70 steps. Energy=    -167.4988511       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.519981761124       -0.220274558148219E-01   -0.160606461263519    
 Minus side of path:                      68 steps. Energy=    -167.6754150       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4988511 0.89683E-03     -167.4979543 0.17746         -167.6754150   0.448   0.431  10.792   3.521
        *NEW* (Placed in 189)                                   *NEW* (Placed in 190)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 51_U and 149_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.5178999999999832E-002
 Double-ended search iterations= 120 RMS= 0.3227 Dev= 5.28% S= 8.07 time= 0.02
 Following    2 images are candidates for TS:    1    6  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -165.59046870771857     
  -169.19479190569558     

 >>>>>  Path run for ts 104 ...
 path> golden section + pushoff, energy, delta, step:     -165.657910918556       -0.674422108370436E-01    0.199689437999062    
 Plus  side of path:                     110 steps. Energy=    -170.3955654       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.637509774523       -0.470410668047805E-01   -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -166.4402964       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3955654  4.8051         -165.5904687 0.84983         -166.4402964   2.833   2.262   2.800  13.570
        *NEW* (Placed in 191)                                   *NEW* (Placed in 192)
 Connection established between members of the U set.

 >>>>>  Path run for ts 105 ...
 path> golden section + pushoff, energy, delta, step:     -169.341864094004       -0.147072188308726        0.199689437999062    
 Plus  side of path:                      52 steps. Energy=    -170.2271145       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.270551628444       -0.757597227486997E-01   -0.199689437999062    
 Minus side of path:                      65 steps. Energy=    -170.1646785       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2271145  1.0323         -169.1947919 0.96989         -170.1646785   1.642   1.529  13.110   2.898
        *NEW* (Placed in 193)                                   *NEW* (Placed in 194)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 104_U and 149_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.5979999999995442E-003
 Double-ended search iterations= 40 RMS= 0.2103 Dev= 3.14% S= 2.65 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=      0.01
 Energies:
  -166.68472287709943     

 >>>>>  Path run for ts 106 ...
 path> golden section + pushoff, energy, delta, step:     -166.763746559183       -0.790236820834878E-01    0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -167.2991741       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.783233153084       -0.985102759847223E-01   -0.199689437999062    
 Minus side of path:                     104 steps. Energy=    -167.8724412       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2991741 0.61445         -166.6847229  1.1877         -167.8724412   1.932   1.650   3.251  11.690
        *NEW* (Placed in 195)                                   *NEW* (Placed in 196)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 105_U and 153_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    2.2440999999998823E-002
 Double-ended search iterations= 120 RMS= 0.1798 Dev= 17.94% S= 7.49 time= 0.02
 Following    2 images are candidates for TS:    4    6  
 Converged to TS (number of iterations):         11
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -167.66890662547499     
  -166.23263381395844     

 >>>>>  Path run for ts 107 ...
 path> golden section + pushoff, energy, delta, step:     -167.681421242050       -0.125146165747765E-01    0.199689437999062    
 Plus  side of path:                     136 steps. Energy=    -171.4275261       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.676301854021       -0.739522854618713E-02   -0.176009326513937    
 Minus side of path:                     105 steps. Energy=    -168.4901323       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.4275261  3.7586         -167.6689066 0.82123         -168.4901323   3.367   2.678   1.832  20.746
        *NEW* (Placed in 197)                                   *NEW* (Placed in 198)
 Connection established between members of the U set.

 >>>>>  Path run for ts 108 ...
 path> golden section + pushoff, energy, delta, step:     -166.269583705794       -0.369498918358317E-01    0.155728090010579    
 Plus  side of path:                      66 steps. Energy=    -166.2827548       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.287951939064       -0.553181251052877E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -166.6343651       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.2827548 0.50121E-01     -166.2326338 0.40173         -166.6343651   0.925   0.906   5.106   7.442
        *NEW* (Placed in 199)                                   *NEW* (Placed in 200)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 117_U and 153_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.5622000000000469E-002
 Double-ended search iterations= 120 RMS= 0.5127 Dev= 10.27% S= 11.31 time= 0.02
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -166.93933335219279     

 >>>>>  Path run for ts 109 ...
 path> golden section + pushoff, energy, delta, step:     -166.960519126938       -0.211857747450779E-01    0.181655449259120    
 Plus  side of path:                      68 steps. Energy=    -167.7423546       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.947322373705       -0.798902151242942E-02   -0.124301235503106    
 Minus side of path:                      69 steps. Energy=    -166.9545109       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7423546 0.80302         -166.9393334 0.15178E-01     -166.9545109   0.914   0.864   4.895   7.763
        *NEW* (Placed in 201)                                   *NEW* (Placed in 202)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 19_U and 117_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    3.2764000000000237E-002
 Double-ended search iterations= 140 RMS= 0.4076 Dev= 22.40% S= 13.72 time= 0.03
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -168.33278972536436     
  -166.95629698916068     

 >>>>>  Path run for ts 110 ...
 path> golden section + pushoff, energy, delta, step:     -168.349195371529       -0.164056461647704E-01    0.117650113013404    
 Plus  side of path:                      85 steps. Energy=    -168.5501997       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.416858016299       -0.840682909350221E-01   -0.199689437999062    
 Minus side of path:                      67 steps. Energy=    -168.5758891       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5501997 0.21741         -168.3327897 0.24310         -168.5758891   1.036   0.908   2.499  15.203
        *NEW* (Placed in 203)                                   *NEW* (Placed in 204)
 Connection established between members of the U set.

 >>>>>  Path run for ts 111 ...
 path> golden section + pushoff, energy, delta, step:     -166.966261877534       -0.996488837367338E-02    0.123533484013805    
 Plus  side of path:                      96 steps. Energy=    -169.1157371       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.003528954434       -0.472319652728856E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -167.7571355       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1157371  2.1594         -166.9562970 0.80084         -167.7571355   1.900   1.569   1.764  21.542
        *NEW* (Placed in 205)                                   *NEW* (Placed in 206)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 19_U and 164_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    2.7245999999999881E-002
 Double-ended search iterations= 140 RMS= 0.2478 Dev= 17.10% S= 10.07 time= 0.03
 Following    3 images are candidates for TS:    3    5    7  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          6
 DNEB run yielded 3 true transition state(s) time=      0.04
 Energies:
  -164.81138060501328     
  -163.64606266501926     
  -164.83153688096576     

 >>>>>  Path run for ts 112 ...
 path> golden section + pushoff, energy, delta, step:     -164.813151057790       -0.177045277638399E-02    0.104641123003311    
 Plus  side of path:                      75 steps. Energy=    -164.8148951       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.834436900915       -0.230562959019380E-01   -0.199689437999062    
 Minus side of path:                     117 steps. Energy=    -167.6775298       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.8148951 0.35145E-02     -164.8113806  2.8661         -167.6775298   1.266   1.160  18.781   2.023
        *NEW* (Placed in 207)                                   *NEW* (Placed in 208)
 Connection established between members of the U set.

 >>>>>  Path run for ts 113 ...
 path> golden section + pushoff, energy, delta, step:     -163.772782115895       -0.126719450875640        0.199689437999062    
 Plus  side of path:                     147 steps. Energy=    -168.6193135       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -163.751208875715       -0.105146210695580       -0.199689437999062    
 Minus side of path:                     139 steps. Energy=    -167.0808325       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6193135  4.9733         -163.6460627  3.4348         -167.0808325   4.248   3.395   2.127  17.864
        *NEW* (Placed in 209)                                   *NEW* (Placed in 210)
 Connection established between members of the U set.

 >>>>>  Path run for ts 114 ...
 path> golden section + pushoff, energy, delta, step:     -164.974827017027       -0.143290136060756        0.199689437999062    
 Plus  side of path:                     140 steps. Energy=    -167.5978202       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -164.927149399740       -0.956125187746011E-01   -0.199689437999062    
 Minus side of path:                      98 steps. Energy=    -166.1083314       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5978202  2.7663         -164.8315369  1.2768         -166.1083314   3.254   2.623   1.863  20.393
        *NEW* (Placed in 211)                                   *NEW* (Placed in 212)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 62_U and 164_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.0604999999999976E-002
 Double-ended search iterations= 100 RMS= 0.2480 Dev= 12.66% S= 5.76 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=      0.15
 Energies:
  -166.40265016105107     

 >>>>>  Path run for ts 115 ...
 path> golden section + pushoff, energy, delta, step:     -166.435661631468       -0.330114704167102E-01    0.199689437999062    
 Plus  side of path:                     101 steps. Energy=    -168.2998193       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.402656386228       -0.622517666215572E-05   -0.118400557382556E-01
 Minus side of path:                      69 steps. Energy=    -166.4026568       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2998193  1.8972         -166.4026502 0.66734E-05     -166.4026568   1.339   1.335   7.396   5.138
        *NEW* (Placed in 213)                                   *NEW* (Placed in 214)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 62_U and 168_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    7.9399999999996140E-003
 Double-ended search iterations= 80 RMS= 0.1012 Dev= 7.42% S= 3.33 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:
  -164.80465827013541     

 >>>>>  Path run for ts 116 ...
 path> golden section + pushoff, energy, delta, step:     -164.842441014187       -0.377827440510998E-01    0.173378203016840    
 Plus  side of path:                     108 steps. Energy=    -167.4144591       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.900088837297       -0.954305671612588E-01   -0.199689437999062    
 Minus side of path:                     114 steps. Energy=    -167.7197392       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4144591  2.6098         -164.8046583  2.9151         -167.7197392   3.255   2.696   3.154  12.047
        *NEW* (Placed in 215)                                   *NEW* (Placed in 216)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 8_U and 167_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    7.2449999999992798E-003
 Double-ended search iterations= 80 RMS= 0.0665 Dev= 4.86% S= 4.30 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=      0.03
 Energies:
  -169.01150931099750     

 >>>>>  Path run for ts 117 ...
 path> golden section + pushoff, energy, delta, step:     -169.036884335438       -0.253750244409900E-01    0.199689437999062    
 Plus  side of path:                      69 steps. Energy=    -169.1189495       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.031685571717       -0.201762607195519E-01   -0.171514831007574    
 Minus side of path:                      95 steps. Energy=    -169.1042682       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1189495 0.10744         -169.0115093 0.92759E-01     -169.1042682   0.960   0.903   4.043   9.398
        *NEW* (Placed in 217)                                   *NEW* (Placed in 218)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 8_U and 177_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    8.5290000000011190E-003
 Double-ended search iterations= 80 RMS= 0.2531 Dev= 6.81% S= 3.95 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -166.02115803741259     
 isnewts> transition state is the same as number       93 energy=     -166.0211580374
 tryconnect> Will not repeat search for TS      1 same as TS     93

 tryconnect> 60-iteration DNEB run for minima 175_S and 177_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.0550000000010300E-003
 Double-ended search iterations= 60 RMS= 0.0429 Dev= 2.77% S= 2.84 time= 0.00
 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=      0.01
 Energies:
  -167.27806733405993     

 >>>>>  Path run for ts 118 ...
 path> golden section + pushoff, energy, delta, step:     -167.304199396165       -0.261320621055461E-01    0.152091966766022    
 Plus  side of path:                      61 steps. Energy=    -167.3262750       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.334886647578       -0.568193135183037E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -168.1619586       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3262750 0.48208E-01     -167.2780673 0.88389         -168.1619586   1.000   0.982  25.040   1.518
        *NEW* (Placed in 219)                                   *NEW* (Placed in 220)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 220 minima and 118 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     35 steps with     19 missing connections, weight=     298.92    
 decide> The unconnected minima in the chain and their distances are:
    96        1.92   136    69        3.74   182   183        2.63   144   144        1.81   185   185        1.77    33    34        1.68   188   188        3.83    30    30        2.97   154   153        2.79   202   202        2.70   117   116        3.22   159   159        2.90   207   208        3.04   212   212        1.74   164   164        3.26   168   167        1.28   217   217        2.13     8     8        2.32   219   220        1.47   175 
 

 tryconnect> 60-iteration DNEB run for minima 96_F and 136_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    3.4869999999997958E-003
 Double-ended search iterations= 60 RMS= 0.2396 Dev= 7.75% S= 3.62 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.48573806992354     
 isnewts> transition state is the same as number       71 energy=     -167.4857380699
 tryconnect> Will not repeat search for TS      1 same as TS     71

 tryconnect> 140-iteration DNEB run for minima 69_U and 182_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.156591268    
 Time to go through NEB:    2.7082000000000050E-002
 Double-ended search iterations= 140 RMS= 0.4535 Dev= 20.12% S= 14.34 time= 0.03
 Following    3 images are candidates for TS:    1    3    5  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          4
 DNEB run yielded 3 true transition state(s) time=      0.08
 Energies:
  -168.13916772826275     
  -166.43228985481943     
  -166.27873062698836     

 >>>>>  Path run for ts 119 ...
 path> golden section + pushoff, energy, delta, step:     -168.203542662011       -0.643749337481268E-01    0.199689437999062    
 Plus  side of path:                      96 steps. Energy=    -168.9993762       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.157028339528       -0.178606112647799E-01   -0.147597471259659    
 Minus side of path:                      93 steps. Energy=    -168.2853493       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9993762 0.86021         -168.1391677 0.14618         -168.2853493   1.681   1.475   2.567  14.804
        *NEW* (Placed in 221)                                   *NEW* (Placed in 222)
 Connection established between members of the U set.

 >>>>>  Path run for ts 120 ...
 path> golden section + pushoff, energy, delta, step:     -166.450112633574       -0.178227787547200E-01    0.198300562507537    
 Plus  side of path:                     106 steps. Energy=    -166.6099355       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.462538470816       -0.302486159963280E-01   -0.199689437999062    
 Minus side of path:                     138 steps. Energy=    -169.5356766       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6099355 0.17765         -166.4322899  3.1034         -169.5356766   2.635   2.259   2.285  16.628
        *NEW* (Placed in 223)                                   *NEW* (Placed in 224)
 Connection established between members of the U set.

 >>>>>  Path run for ts 121 ...
 path> golden section + pushoff, energy, delta, step:     -166.306166367507       -0.274357405182002E-01    0.153480842257894    
 Plus  side of path:                      72 steps. Energy=    -166.5729676       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.323060403201       -0.443297762126349E-01   -0.187538820259521    
 Minus side of path:                      68 steps. Energy=    -166.6097319       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.5729676 0.29424         -166.2787306 0.33100         -166.6097319   1.131   0.918   5.399   7.038
        *NEW* (Placed in 225)                                   *NEW* (Placed in 226)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 144_U and 183_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.9097000000000364E-002
 Double-ended search iterations= 100 RMS= 0.1654 Dev= 25.48% S= 5.69 time= 0.02
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -167.02663166006892     
  -165.38163665592603     

 >>>>>  Path run for ts 122 ...
 path> golden section + pushoff, energy, delta, step:     -167.124418622395       -0.977869623265235E-01    0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -170.1806335       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.180706185940       -0.154074525871323       -0.199689437999062    
 Minus side of path:                      60 steps. Energy=    -167.8801967       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1806335  3.1540         -167.0266317 0.85357         -167.8801967   1.927   1.703   2.489  15.268
        *NEW* (Placed in 227)                                   *NEW* (Placed in 228)
 Connection established between members of the U set.

 >>>>>  Path run for ts 123 ...
 path> golden section + pushoff, energy, delta, step:     -165.527365307438       -0.145728651512400        0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -167.6858725       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.514590148566       -0.132953492640468       -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -166.8423419       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6858725  2.3042         -165.3816367  1.4607         -166.8423419   2.007   1.639   2.818  13.485
        *NEW* (Placed in 229)                                   *NEW* (Placed in 230)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 144_U and 185_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.4239999999984292E-003
 Double-ended search iterations= 60 RMS= 0.0912 Dev= 7.01% S= 2.58 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.40689392041233     

 >>>>>  Path run for ts 124 ...
 path> golden section + pushoff, energy, delta, step:     -167.433150318420       -0.262563980080870E-01    0.199689437999062    
 Plus  side of path:                     196 steps. Energy=    -169.5733581       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.474790118172       -0.678961977595520E-01   -0.199689437999062    
 Minus side of path:                     114 steps. Energy=    -169.1677655       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5733581  2.1665         -167.4068939  1.7609         -169.1677655   3.071   2.246   1.735  21.901
        Known (#184)                                            *NEW* (Placed in 231)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 33_U and 185_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    3.8580000000010273E-003
 Double-ended search iterations= 60 RMS= 0.2119 Dev= 9.88% S= 2.75 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.57782050299420     

 >>>>>  Path run for ts 125 ...
 path> golden section + pushoff, energy, delta, step:     -167.587197184589       -0.937668159482996E-02    0.117028989010833    
 Plus  side of path:                     171 steps. Energy=    -169.5733581       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.626860440322       -0.490399373278478E-01   -0.199689437999062    
 Minus side of path:                      72 steps. Energy=    -167.6569904       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5733581  1.9955         -167.5778205 0.79170E-01     -167.6569904   2.137   1.882   1.837  20.688
        Known (#184)                                            *NEW* (Placed in 232)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 34_U and 188_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.4949999999991377E-003
 Double-ended search iterations= 60 RMS= 0.1460 Dev= 9.22% S= 2.71 time= 0.00
 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=      0.02
 Energies:
  -164.55775986792548     

 >>>>>  Path run for ts 126 ...
 path> golden section + pushoff, energy, delta, step:     -164.558466791016       -0.706923091001954E-03    0.643158982405538E-01
 Plus  side of path:                      98 steps. Energy=    -164.9598567       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.574315458616       -0.165555906906718E-01   -0.199689437999062    
 Minus side of path:                     238 steps. Energy=    -169.4819771       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.9598567 0.40210         -164.5577599  4.9242         -169.4819771   3.287   2.841   1.549  24.524
        *NEW* (Placed in 233)                                   *NEW* (Placed in 234)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 30_U and 188_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.287927676    
 Time to go through NEB:    2.0431999999999562E-002
 Double-ended search iterations= 140 RMS= 0.3782 Dev= 8.04% S= 12.03 time= 0.02
 Following    4 images are candidates for TS:    1    3    5    7  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):         10
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          4
 DNEB run yielded 4 true transition state(s) time=      0.06
 Energies:
  -165.86541798118438     
  -165.90972402294457     
  -168.07659558489064     
  -164.26254250904358     

 >>>>>  Path run for ts 127 ...
 path> golden section + pushoff, energy, delta, step:     -165.879546031240       -0.141280500557173E-01    0.165247584263539    
 Plus  side of path:                      91 steps. Energy=    -166.4170854       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.918240966637       -0.528229854530480E-01   -0.199689437999062    
 Minus side of path:                     106 steps. Energy=    -166.5254785       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4170854 0.55167         -165.8654180 0.66006         -166.5254785   1.495   1.179   2.957  12.850
        *NEW* (Placed in 235)                                   *NEW* (Placed in 236)
 Connection established between members of the U set.

 >>>>>  Path run for ts 128 ...
 path> golden section + pushoff, energy, delta, step:     -166.003949636634       -0.942256136891615E-01    0.199689437999062    
 Plus  side of path:                      97 steps. Energy=    -167.6028211       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.968955892578       -0.592318696332370E-01   -0.199689437999062    
 Minus side of path:                      65 steps. Energy=    -166.3265250       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6028211  1.6931         -165.9097240 0.41680         -166.3265250   1.589   1.409  13.040   2.914
        *NEW* (Placed in 237)                                   *NEW* (Placed in 238)
 Connection established between members of the U set.

 >>>>>  Path run for ts 129 ...
 path> golden section + pushoff, energy, delta, step:     -168.101394795306       -0.247992104152956E-01    0.155728090010579    
 Plus  side of path:                      83 steps. Energy=    -168.5905890       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.155216770747       -0.786211858558659E-01   -0.199689437999062    
 Minus side of path:                      95 steps. Energy=    -168.8950858       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5905890 0.51399         -168.0765956 0.81849         -168.8950858   1.661   1.047   3.872   9.815
        *NEW* (Placed in 239)                                   *NEW* (Placed in 240)
 Connection established between members of the U set.

 >>>>>  Path run for ts 130 ...
 path> golden section + pushoff, energy, delta, step:     -164.300574744006       -0.380322349621451E-01    0.177398202010570    
 Plus  side of path:                      69 steps. Energy=    -164.3388097       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.393839860159       -0.131297351115080       -0.199689437999062    
 Minus side of path:                     104 steps. Energy=    -167.6754150       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.3388097 0.76267E-01     -164.2625425  3.4129         -167.6754150   2.128   2.027   3.265  11.637
        Known (#145)                                            Known (#190)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 30_U and 154_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.1673000000000044E-002
 Double-ended search iterations= 100 RMS= 0.1534 Dev= 5.34% S= 7.65 time= 0.01
 Following    3 images are candidates for TS:    1    3    5  
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          4
 DNEB run yielded 3 true transition state(s) time=      0.06
 Energies:
  -168.82592092523166     
  -166.89293825683396     
  -166.53921262008754     

 >>>>>  Path run for ts 131 ...
 path> golden section + pushoff, energy, delta, step:     -168.892650432054       -0.667295068227531E-01    0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -169.7830264       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.831722037853       -0.580111262178207E-02   -0.911016297491310E-01
 Minus side of path:                      64 steps. Energy=    -168.8381750       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7830264 0.95711         -168.8259209 0.12254E-01     -168.8381750   1.011   0.942   5.778   6.576
        *NEW* (Placed in 241)                                   *NEW* (Placed in 242)
 Connection established between members of the U set.

 >>>>>  Path run for ts 132 ...
 path> golden section + pushoff, energy, delta, step:     -167.024133704982       -0.131195448147565        0.199689437999062    
 Plus  side of path:                      98 steps. Energy=    -168.7137326       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.057516941664       -0.164578684829991       -0.199689437999062    
 Minus side of path:                      89 steps. Energy=    -170.3137753       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7137326  1.8208         -166.8929383  3.4208         -170.3137753   2.415   1.935   2.716  13.991
        *NEW* (Placed in 243)                                   *NEW* (Placed in 244)
 Connection established between members of the U set.

 >>>>>  Path run for ts 133 ...
 path> golden section + pushoff, energy, delta, step:     -166.565147936730       -0.259353166425171E-01    0.181655449259120    
 Plus  side of path:                      75 steps. Energy=    -166.6240900       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.607019096587       -0.678064764993280E-01   -0.199689437999062    
 Minus side of path:                     148 steps. Energy=    -169.5281466       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6240900 0.84877E-01     -166.5392126  2.9889         -169.5281466   2.236   1.978   2.073  18.327
        *NEW* (Placed in 245)                                   *NEW* (Placed in 246)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 153_U and 202_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.1314999999999742E-002
 Double-ended search iterations= 100 RMS= 0.1508 Dev= 3.62% S= 6.83 time= 0.01
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -166.43895447705145     
  -167.14019117386971     

 >>>>>  Path run for ts 134 ...
 path> golden section + pushoff, energy, delta, step:     -166.566827615740       -0.127873138688670        0.199689437999062    
 Plus  side of path:                     134 steps. Energy=    -167.9295388       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.513954223022       -0.749997459708709E-01   -0.199689437999062    
 Minus side of path:                     119 steps. Energy=    -168.2905311       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9295388  1.4906         -166.4389545  1.8516         -168.2905311   2.632   1.959   5.164   7.358
        *NEW* (Placed in 247)                                   *NEW* (Placed in 248)
 Connection established between members of the U set.

 >>>>>  Path run for ts 135 ...
 path> golden section + pushoff, energy, delta, step:     -167.194758833542       -0.545676596725002E-01    0.199689437999062    
 Plus  side of path:                     108 steps. Energy=    -167.7617427       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.191946575454       -0.517554015846429E-01   -0.197679438504966    
 Minus side of path:                     111 steps. Energy=    -167.8269154       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7617427 0.62155         -167.1401912 0.68672         -167.8269154   2.042   1.773   1.711  22.205
        *NEW* (Placed in 249)                                   *NEW* (Placed in 250)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 117_U and 202_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.3698999999999018E-002
 Double-ended search iterations= 100 RMS= 0.1504 Dev= 10.16% S= 5.74 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=      0.02
 Energies:
  -165.23290449384413     

 >>>>>  Path run for ts 136 ...
 path> golden section + pushoff, energy, delta, step:     -165.339862989716       -0.106958495872050        0.199689437999062    
 Plus  side of path:                     114 steps. Energy=    -166.9643147       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.272026251266       -0.391217574214409E-01   -0.158359213511180    
 Minus side of path:                      79 steps. Energy=    -165.4601880       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9643147  1.7314         -165.2329045 0.22728         -165.4601880   1.873   1.585   3.242  11.721
        *NEW* (Placed in 251)                                   *NEW* (Placed in 252)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 116_U and 159_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    1.6612999999999545E-002
 Double-ended search iterations= 120 RMS= 0.2844 Dev= 11.60% S= 8.26 time= 0.02
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -167.35748202328770     
  -167.23876948282515     

 >>>>>  Path run for ts 137 ...
 path> golden section + pushoff, energy, delta, step:     -167.367860581878       -0.103785585905598E-01    0.161995336763095    
 Plus  side of path:                      72 steps. Energy=    -167.3900864       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.392721489138       -0.352394658504238E-01   -0.199689437999062    
 Minus side of path:                     102 steps. Energy=    -169.5065179       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3900864 0.32604E-01     -167.3574820  2.1490         -169.5065179   1.758   1.629   4.550   8.352
        *NEW* (Placed in 253)                                   *NEW* (Placed in 254)
 Connection established between members of the U set.

 >>>>>  Path run for ts 138 ...
 path> golden section + pushoff, energy, delta, step:     -167.289714392060       -0.509449092350565E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -167.4950120       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.308217202547       -0.694477197216941E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -171.9074416       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4950120 0.25624         -167.2387695  4.6687         -171.9074416   1.873   1.597   2.651  14.334
        *NEW* (Placed in 255)                                   *NEW* (Placed in 256)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 159_U and 207_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.0441999999999396E-002
 Double-ended search iterations= 100 RMS= 0.1531 Dev= 5.83% S= 7.51 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=      0.03
 Energies:
  -169.90783868490684     

 >>>>>  Path run for ts 139 ...
 path> golden section + pushoff, energy, delta, step:     -169.917840684690       -0.100019997828724E-01    0.107272246501316    
 Plus  side of path:                      60 steps. Energy=    -169.9442214       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.920463330076       -0.126246451687280E-01   -0.111766742008936    
 Minus side of path:                      77 steps. Energy=    -172.8777364       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9442214 0.36383E-01     -169.9078387  2.9699         -172.8777364   1.589   1.487   9.666   3.931
        *NEW* (Placed in 257)                                   *NEW* (Placed in 258)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 208_U and 212_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.9214999999999094E-002
 Double-ended search iterations= 120 RMS= 0.4112 Dev= 10.03% S= 7.05 time= 0.02
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -166.66656333756040     
  -164.65342583131769     

 >>>>>  Path run for ts 140 ...
 path> golden section + pushoff, energy, delta, step:     -166.746623037243       -0.800596996824936E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -167.5665755       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.710273517387       -0.437101798267747E-01   -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -167.1839621       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5665755 0.90001         -166.6665633 0.51740         -167.1839621   1.676   1.461   2.082  18.251
        *NEW* (Placed in 259)                                   *NEW* (Placed in 260)
 Connection established between members of the U set.

 >>>>>  Path run for ts 141 ...
 path> golden section + pushoff, energy, delta, step:     -164.767339581734       -0.113913750416089        0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -166.1083314       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.720835731851       -0.674099005328515E-01   -0.199689437999062    
 Minus side of path:                     117 steps. Energy=    -166.4376425       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.1083314  1.4549         -164.6534258  1.7842         -166.4376425   1.729   1.564  17.021   2.233
        Known (#212)                                            *NEW* (Placed in 261)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 164_U and 212_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.6160000000009518E-003
 Double-ended search iterations= 60 RMS= 0.0472 Dev= 5.27% S= 2.55 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=      0.01
 Energies:
  -164.83153688096556     
 isnewts> transition state is the same as number      114 energy=     -164.8315368810
 tryconnect> Will not repeat search for TS      1 same as TS    114

 tryconnect> 120-iteration DNEB run for minima 164_U and 168_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.4312999999999576E-002
 Double-ended search iterations= 120 RMS= 0.5968 Dev= 6.16% S= 11.15 time= 0.01
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -167.13793612885570     
  -166.69480226863084     

 >>>>>  Path run for ts 142 ...
 path> golden section + pushoff, energy, delta, step:     -167.232156985460       -0.942208566045792E-01    0.199689437999062    
 Plus  side of path:                      93 steps. Energy=    -167.9378071       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.194724478161       -0.567883493049806E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -167.7991851       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9378071 0.79987         -167.1379361 0.66125         -167.7991851   1.729   1.489   2.995  12.689
        *NEW* (Placed in 262)                                   *NEW* (Placed in 263)
 Connection established between members of the U set.

 >>>>>  Path run for ts 143 ...
 path> golden section + pushoff, energy, delta, step:     -166.748758466581       -0.539561979504981E-01    0.196674438757985    
 Plus  side of path:                      85 steps. Energy=    -167.1153844       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.756117153657       -0.613148850262917E-01   -0.199305562254519    
 Minus side of path:                      94 steps. Energy=    -167.8217552       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1153844 0.42058         -166.6948023  1.1270         -167.8217552   1.884   1.643   1.949  19.501
        *NEW* (Placed in 264)                                   *NEW* (Placed in 265)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 167_U and 217_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6609999999985803E-003
 Double-ended search iterations= 40 RMS= 0.0455 Dev= 4.24% S= 1.63 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.71877756238729     

 >>>>>  Path run for ts 144 ...
 path> golden section + pushoff, energy, delta, step:     -168.784823594989       -0.660460326013208E-01    0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -168.9028718       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.800960027263       -0.821824648760128E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -168.9327215       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9028718 0.18409         -168.7187776 0.21394         -168.9327215   0.760   0.746   6.443   5.898
        *NEW* (Placed in 266)                                   *NEW* (Placed in 267)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 8_U and 217_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    7.1089999999998099E-003
 Double-ended search iterations= 80 RMS= 0.1859 Dev= 6.73% S= 4.15 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=      0.01
 Energies:
  -167.01993408587185     

 >>>>>  Path run for ts 145 ...
 path> golden section + pushoff, energy, delta, step:     -167.074144429151       -0.542103432790952E-01    0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -167.3270728       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.049787248252       -0.298531623797373E-01   -0.178640450015794    
 Minus side of path:                     103 steps. Energy=    -167.3293864       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3270728 0.30714         -167.0199341 0.30945         -167.3293864   1.492   1.241   2.485  15.293
        *NEW* (Placed in 268)                                   *NEW* (Placed in 269)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 8_U and 219_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.6989999999993444E-003
 Double-ended search iterations= 80 RMS= 0.1001 Dev= 7.75% S= 3.98 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=      0.01
 Energies:
  -166.02115803741125     
 isnewts> transition state is the same as number       93 energy=     -166.0211580374
 tryconnect> Will not repeat search for TS      1 same as TS     93

 tryconnect> 40-iteration DNEB run for minima 175_S and 220_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.7550000000010613E-003
 Double-ended search iterations= 40 RMS= 0.0793 Dev= 2.04% S= 1.96 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=      0.01
 Energies:
  -167.77349598984810     

 >>>>>  Path run for ts 146 ...
 path> golden section + pushoff, energy, delta, step:     -167.781427237920       -0.793124807185563E-02    0.106504495011106    
 Plus  side of path:                      74 steps. Energy=    -167.7866643       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.821883890451       -0.483879006032453E-01   -0.199689437999062    
 Minus side of path:                      97 steps. Energy=    -168.8219319       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7866643 0.13168E-01     -167.7734960  1.0484         -168.8219319   1.257   1.199   2.407  15.786
        *NEW* (Placed in 270)                                   Known (#3)
 Unconnected minimum 270 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 270 minima and 146 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     44 steps with     21 missing connections, weight=     268.64    
 decide> The unconnected minima in the chain and their distances are:
    96        1.82   178   178        0.47   135    69        3.65   230   230        2.59   144   144        2.68   233   233        1.58   188   190        3.18   237   238        2.29   235   235        2.45   199   200        0.99   153   153        2.29   158   158        3.12   117   116        3.05   255   256        2.72   207   208        1.73   260   260        2.39   261   211        1.84   164   125        3.30   168   167        2.23   268   269        2.30   177   177        1.29   270 
 

 tryconnect> 60-iteration DNEB run for minima 96_F and 178_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    3.7769999999994752E-003
 Double-ended search iterations= 60 RMS= 0.1807 Dev= 4.28% S= 2.62 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.92242353573553     

 >>>>>  Path run for ts 147 ...
 path> golden section + pushoff, energy, delta, step:     -167.979885317065       -0.574617813299483E-01    0.199689437999062    
 Plus  side of path:                     103 steps. Energy=    -168.4946031       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.955901596802       -0.334780610665462E-01   -0.199689437999062    
 Minus side of path:                     105 steps. Energy=    -168.9591144       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4946031 0.57218         -167.9224235  1.0367         -168.9591144   1.864   1.462   3.847   9.878
        Known (#179)                                            *NEW* (Placed in 271)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 135_U and 178_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6590000000000771E-003
 Double-ended search iterations= 40 RMS= 0.0039 Dev= 1.63% S= 0.48 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:
  -168.29974625840919     

 >>>>>  Path run for ts 148 ...
 path> golden section + pushoff, energy, delta, step:     -168.301642702201       -0.189644379210563E-02    0.746937647493508E-01
 Plus  side of path:                      68 steps. Energy=    -168.3046417       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.308876878448       -0.913062003866116E-02   -0.145587471760587    
 Minus side of path:                      71 steps. Energy=    -168.3229640       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3046417 0.48954E-02     -168.2997463 0.23218E-01     -168.3229640   0.469   0.466   3.511  10.824
        Known (#178)                                            Known (#135)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 69_U and 230_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.287927676    
 Time to go through NEB:    2.4530999999999636E-002
 Double-ended search iterations= 140 RMS= 0.4311 Dev= 15.83% S= 13.43 time= 0.02
 Following    2 images are candidates for TS:    2    6  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -167.98536786577057     
  -166.08011379120751     

 >>>>>  Path run for ts 149 ...
 path> golden section + pushoff, energy, delta, step:     -168.102322520066       -0.116954654294972        0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -168.5222508       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.043326433276       -0.579585675057501E-01   -0.159601461515975    
 Minus side of path:                      72 steps. Energy=    -168.0965828       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5222508 0.53688         -167.9853679 0.11121         -168.0965828   0.990   0.863   5.982   6.353
        *NEW* (Placed in 272)                                   *NEW* (Placed in 273)
 Connection established between members of the U set.

 >>>>>  Path run for ts 150 ...
 path> golden section + pushoff, energy, delta, step:     -166.093905344558       -0.137915533508419E-01    0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -166.1641677       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.080560401231       -0.446610023686844E-03   -0.590536512326384E-01
 Minus side of path:                     112 steps. Energy=    -166.3571136       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.1641677 0.84054E-01     -166.0801138 0.27700         -166.3571136   1.109   1.070   4.568   8.319
        *NEW* (Placed in 274)                                   *NEW* (Placed in 275)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 144_U and 230_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.2626999999998390E-002
 Double-ended search iterations= 100 RMS= 0.1373 Dev= 8.36% S= 4.96 time= 0.01
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         19
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=      0.12
 Energies:
  -170.00859156088410     
  -166.52906039908623     

 >>>>>  Path run for ts 151 ...
 path> golden section + pushoff, energy, delta, step:     -170.046142149038       -0.375505881543745E-01    0.199689437999062    
 Plus  side of path:                     103 steps. Energy=    -170.4938315       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.057277839164       -0.486862782797459E-01   -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -170.5497696       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4938315 0.48524         -170.0085916 0.54118         -170.5497696   1.711   1.415   2.942  12.917
        *NEW* (Placed in 276)                                   *NEW* (Placed in 277)
 Connection established between members of the U set.

 >>>>>  Path run for ts 152 ...
 path> golden section + pushoff, energy, delta, step:     -166.637327354359       -0.108266955272626        0.199689437999062    
 Plus  side of path:                     109 steps. Energy=    -167.2090486       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.696351124730       -0.167290725643625       -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -167.8344869       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2090486 0.67999         -166.5290604  1.3054         -167.8344869   1.868   1.548   2.877  13.207
        *NEW* (Placed in 278)                                   *NEW* (Placed in 279)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 144_U and 233_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.3424000000000547E-002
 Double-ended search iterations= 100 RMS= 0.1564 Dev= 12.71% S= 5.77 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=      0.01
 Energies:
  -167.95321540420071     

 >>>>>  Path run for ts 153 ...
 path> golden section + pushoff, energy, delta, step:     -167.955484543308       -0.226913910756821E-02    0.130805730508540    
 Plus  side of path:                      90 steps. Energy=    -168.3191029       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.958626160197       -0.541075599642227E-02   -0.182897697263914    
 Minus side of path:                      82 steps. Energy=    -167.9893996       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3191029 0.36589         -167.9532154 0.36184E-01     -167.9893996   1.234   1.116   2.565  14.816
        *NEW* (Placed in 280)                                   *NEW* (Placed in 281)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 188_U and 233_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.5720000000001306E-003
 Double-ended search iterations= 60 RMS= 0.1720 Dev= 5.00% S= 2.20 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -165.69518312441451     
  -164.87616157450339     

 >>>>>  Path run for ts 154 ...
 path> golden section + pushoff, energy, delta, step:     -165.887552727203       -0.192369602788801        0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -166.8244465       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.805678156380       -0.110495031965769       -0.199689437999062    
 Minus side of path:                      62 steps. Energy=    -165.8733319       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8244465  1.1293         -165.6951831 0.17815         -165.8733319   0.975   0.903  21.946   1.732
        *NEW* (Placed in 282)                                   *NEW* (Placed in 283)
 Connection established between members of the U set.

 >>>>>  Path run for ts 155 ...
 path> golden section + pushoff, energy, delta, step:     -164.876862475967       -0.700901463545733E-03    0.517814047377698E-01
 Plus  side of path:                      81 steps. Energy=    -164.8771890       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.921166622941       -0.450050484373890E-01   -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -165.5920136       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.8771890 0.10274E-02     -164.8761616 0.71585         -165.5920136   0.987   0.959   2.729  13.924
        *NEW* (Placed in 284)                                   *NEW* (Placed in 285)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 190_U and 237_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    1.7845000000001221E-002
 Double-ended search iterations= 120 RMS= 0.4493 Dev= 10.02% S= 9.04 time= 0.02
 Following    3 images are candidates for TS:    1    3    5  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          6
 DNEB run yielded 3 true transition state(s) time=      0.07
 Energies:
  -168.23835426565444     
  -166.67656006009841     
  -168.15247030717131     

 >>>>>  Path run for ts 156 ...
 path> golden section + pushoff, energy, delta, step:     -168.253420019178       -0.150657535236292E-01    0.121907360263343    
 Plus  side of path:                      82 steps. Energy=    -168.2964396       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.348133020641       -0.109778754986309       -0.199689437999062    
 Minus side of path:                      83 steps. Energy=    -168.6426314       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2964396 0.58085E-01     -168.2383543 0.40428         -168.6426314   1.027   0.964   1.842  20.629
        *NEW* (Placed in 286)                                   *NEW* (Placed in 287)
 Connection established between members of the U set.

 >>>>>  Path run for ts 157 ...
 path> golden section + pushoff, energy, delta, step:     -166.697601277047       -0.210412169481060E-01    0.199689437999062    
 Plus  side of path:                     128 steps. Energy=    -169.5719114       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.717315395003       -0.407553349045031E-01   -0.199689437999062    
 Minus side of path:                     105 steps. Energy=    -167.7898234       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5719114  2.8954         -166.6765601  1.1133         -167.7898234   3.044   2.376   1.948  19.507
        *NEW* (Placed in 288)                                   *NEW* (Placed in 289)
 Connection established between members of the U set.

 >>>>>  Path run for ts 158 ...
 path> golden section + pushoff, energy, delta, step:     -168.166200355887       -0.137300487156722E-01    0.174383202764384    
 Plus  side of path:                     123 steps. Energy=    -168.9005486       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.164333061876       -0.118627547047367E-01   -0.177014326265680    
 Minus side of path:                      88 steps. Energy=    -168.7166547       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9005486 0.74808         -168.1524703 0.56418         -168.7166547   1.920   1.480   1.863  20.392
        *NEW* (Placed in 290)                                   *NEW* (Placed in 291)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 235_U and 238_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    6.3659999999998718E-003
 Double-ended search iterations= 80 RMS= 0.2007 Dev= 5.56% S= 5.68 time= 0.01
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.36492291566381     

 >>>>>  Path run for ts 159 ...
 path> golden section + pushoff, energy, delta, step:     -166.384771535571       -0.198486199070089E-01    0.158743089255724    
 Plus  side of path:                      62 steps. Energy=    -166.4355738       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.400608938742       -0.356860230781422E-01   -0.195432190752761    
 Minus side of path:                      81 steps. Energy=    -168.7210242       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4355738 0.70651E-01     -166.3649229  2.3561         -168.7210242   1.561   1.449   5.059   7.512
        *NEW* (Placed in 292)                                   *NEW* (Placed in 293)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 199_U and 235_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    6.5679999999996852E-003
 Double-ended search iterations= 80 RMS= 0.1489 Dev= 10.37% S= 5.41 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=      0.01
 Energies:
  -166.63526030594306     

 >>>>>  Path run for ts 160 ...
 path> golden section + pushoff, energy, delta, step:     -166.763568869273       -0.128308563330108        0.199689437999062    
 Plus  side of path:                      93 steps. Energy=    -169.0779161       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.701976843219       -0.667165372761644E-01   -0.199689437999062    
 Minus side of path:                      88 steps. Energy=    -168.7476784       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0779161  2.4427         -166.6352603  2.1124         -168.7476784   2.331   1.971   6.058   6.273
        *NEW* (Placed in 294)                                   *NEW* (Placed in 295)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 153_U and 200_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6899999999999693E-003
 Double-ended search iterations= 40 RMS= 0.1488 Dev= 1.01% S= 1.07 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:
  -166.19715543367570     

 >>>>>  Path run for ts 161 ...
 path> golden section + pushoff, energy, delta, step:     -166.373893845547       -0.176738411870957        0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -166.6343651       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.366469998436       -0.169314564760697       -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -166.9568962       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6343651 0.43721         -166.1971554 0.75974         -166.9568962   1.028   0.990   3.757  10.113
        Known (#200)                                            Known (#153)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 153_U and 158_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    6.1670000000013658E-003
 Double-ended search iterations= 80 RMS= 0.7294 Dev= 8.87% S= 5.06 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         22
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=      0.16
 Energies:
  -167.71434471526490     
  -167.07034408439367     

 >>>>>  Path run for ts 162 ...
 path> golden section + pushoff, energy, delta, step:     -167.812472596815       -0.981278815501412E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -168.2693262       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.770074127258       -0.557294119934966E-01   -0.199689437999062    
 Minus side of path:                      89 steps. Energy=    -168.6366827       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2693262 0.55498         -167.7143447 0.92234         -168.6366827   1.864   1.590   2.715  13.996
        *NEW* (Placed in 296)                                   *NEW* (Placed in 297)
 Connection established between members of the U set.

 >>>>>  Path run for ts 163 ...
 path> golden section + pushoff, energy, delta, step:     -167.076978975844       -0.663489144994855E-02    0.130421854763782    
 Plus  side of path:                     119 steps. Energy=    -167.5504808       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.076367588724       -0.602350433015886E-02   -0.127553483004459    
 Minus side of path:                      92 steps. Energy=    -168.6130428       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5504808 0.48014         -167.0703441  1.5427         -168.6130428   2.683   2.201   1.558  24.393
        *NEW* (Placed in 298)                                   *NEW* (Placed in 299)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 117_U and 158_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    2.0372000000000057E-002
 Double-ended search iterations= 120 RMS= 0.3820 Dev= 29.02% S= 9.09 time= 0.02
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=      0.10
 Energies:
  -163.63890327196884     
  -170.17034883377528     

 >>>>>  Path run for ts 164 ...
 path> golden section + pushoff, energy, delta, step:     -163.732785126823       -0.938818548544020E-01    0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -168.0263931       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -163.727779006281       -0.888757343123530E-01   -0.199689437999062    
 Minus side of path:                      96 steps. Energy=    -166.7498487       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0263931  4.3875         -163.6389033  3.1109         -166.7498487   2.790   2.085   4.142   9.175
        *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 165 ...
 path> golden section + pushoff, energy, delta, step:     -170.380839002322       -0.210490168546528        0.199689437999062    
 Plus  side of path:                      56 steps. Energy=    -171.0672537       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.200809188258       -0.304603544826989E-01   -0.135062977756875    
 Minus side of path:                      55 steps. Energy=    -170.2543521       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.0672537 0.89690         -170.1703488 0.84003E-01     -170.2543521   0.747   0.689  31.606   1.202
        *NEW* (Placed in 302)                                   *NEW* (Placed in 303)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 116_U and 255_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.7255999999999716E-002
 Double-ended search iterations= 120 RMS= 0.1972 Dev= 7.75% S= 7.11 time= 0.02
 Following    2 images are candidates for TS:    1    6  
 Failed to converge to TS (number of iterations):        201
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      2.25
 Energies:
  -165.93648928784984     

 >>>>>  Path run for ts 166 ...
 path> golden section + pushoff, energy, delta, step:     -165.992220528589       -0.557312407388508E-01    0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -167.4950120       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.986964978842       -0.504756909917035E-01   -0.199689437999062    
 Minus side of path:                     116 steps. Energy=    -169.8154435       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4950120  1.5585         -165.9364893  3.8790         -169.8154435   2.397   1.932   2.330  16.306
        Known (#255)                                            *NEW* (Placed in 304)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 207_U and 256_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.1882999999999200E-002
 Double-ended search iterations= 100 RMS= 0.2586 Dev= 33.68% S= 6.69 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -164.98154384135765     
  -165.34099901300760     

 >>>>>  Path run for ts 167 ...
 path> golden section + pushoff, energy, delta, step:     -165.120793854837       -0.139250013479284        0.199689437999062    
 Plus  side of path:                      67 steps. Energy=    -165.3704114       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.018483269912       -0.369394285544331E-01   -0.166873708012877    
 Minus side of path:                      81 steps. Energy=    -165.5449919       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.3704114 0.38887         -164.9815438 0.56345         -165.5449919   1.121   1.024   4.923   7.720
        *NEW* (Placed in 305)                                   *NEW* (Placed in 306)
 Connection established between members of the U set.

 >>>>>  Path run for ts 168 ...
 path> golden section + pushoff, energy, delta, step:     -165.374855266919       -0.338562539109546E-01    0.189548819753617    
 Plus  side of path:                     118 steps. Energy=    -167.0000057       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.382458846797       -0.414598337894461E-01   -0.191174943505203    
 Minus side of path:                     112 steps. Energy=    -167.3931804       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0000057  1.6590         -165.3409990  2.0522         -167.3931804   2.468   1.786   2.020  18.807
        *NEW* (Placed in 307)                                   *NEW* (Placed in 308)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 208_U and 260_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.5579999999999501E-003
 Double-ended search iterations= 60 RMS= 0.1647 Dev= 7.37% S= 2.47 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          3
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -167.69008390420345     
  -166.65728881252318     

 >>>>>  Path run for ts 169 ...
 path> golden section + pushoff, energy, delta, step:     -167.711921339635       -0.218374354317632E-01    0.173762078761384    
 Plus  side of path:                     103 steps. Energy=    -168.1105769       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.728085142027       -0.380012378231243E-01   -0.199689437999062    
 Minus side of path:                      64 steps. Energy=    -167.8126525       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1105769 0.42049         -167.6900839 0.12257         -167.8126525   1.396   1.235   4.558   8.337
        *NEW* (Placed in 309)                                   *NEW* (Placed in 310)
 Connection established between members of the U set.

 >>>>>  Path run for ts 170 ...
 path> golden section + pushoff, energy, delta, step:     -166.785698283873       -0.128409471349983        0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -167.1839621       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.725674449116       -0.683856365925521E-01   -0.197679438504966    
 Minus side of path:                     107 steps. Energy=    -167.7193323       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1839621 0.52667         -166.6572888  1.0620         -167.7193323   1.518   1.274   5.861   6.484
        Known (#260)                                            *NEW* (Placed in 311)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 260_U and 261_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    6.3159999999999883E-003
 Double-ended search iterations= 80 RMS= 0.2880 Dev= 16.02% S= 6.17 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=      0.01
 Energies:
  -167.34335214870651     

 >>>>>  Path run for ts 171 ...
 path> golden section + pushoff, energy, delta, step:     -167.370754813588       -0.274026648819472E-01    0.167494832018258    
 Plus  side of path:                      95 steps. Energy=    -168.0084066       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.436766406067       -0.934142573604504E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -167.6522519       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0084066 0.66505         -167.3433521 0.30890         -167.6522519   1.427   1.289   3.267  11.630
        *NEW* (Placed in 312)                                   *NEW* (Placed in 313)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 164_U and 211_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    3.5429999999987416E-003
 Double-ended search iterations= 60 RMS= 0.0795 Dev= 2.71% S= 2.40 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -167.45822881154223     

 >>>>>  Path run for ts 172 ...
 path> golden section + pushoff, energy, delta, step:     -167.488138297822       -0.299094862801894E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -167.9437550       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.488343713359       -0.301149018166029E-01   -0.199689437999062    
 Minus side of path:                      92 steps. Energy=    -168.0618407       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9437550 0.48553         -167.4582288 0.60361         -168.0618407   1.689   1.559   4.086   9.301
        *NEW* (Placed in 314)                                   *NEW* (Placed in 315)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 125_U and 168_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.4980999999998801E-002
 Double-ended search iterations= 120 RMS= 0.3381 Dev= 5.00% S= 6.96 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         12
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -167.10701146019187     
  -165.04466865700971     

 >>>>>  Path run for ts 173 ...
 path> golden section + pushoff, energy, delta, step:     -167.206121643011       -0.991101828189187E-01    0.198300562507537    
 Plus  side of path:                      65 steps. Energy=    -167.2855804       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.192276662217       -0.852652020256244E-01   -0.199689437999062    
 Minus side of path:                      74 steps. Energy=    -167.3268426       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2855804 0.17857         -167.1070115 0.21983         -167.3268426   0.683   0.664   3.689  10.300
        *NEW* (Placed in 316)                                   *NEW* (Placed in 317)
 Connection established between members of the U set.

 >>>>>  Path run for ts 174 ...
 path> golden section + pushoff, energy, delta, step:     -165.119874982553       -0.752063255433768E-01    0.199689437999062    
 Plus  side of path:                     142 steps. Energy=    -167.5952163       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.136477622654       -0.918089656447592E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -165.2456812       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5952163  2.5505         -165.0446687 0.20101         -165.2456812   2.140   1.932   2.591  14.664
        *NEW* (Placed in 318)                                   *NEW* (Placed in 319)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 167_U and 268_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    6.6760000000005704E-003
 Double-ended search iterations= 80 RMS= 0.1365 Dev= 9.23% S= 4.52 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -169.43149731371150     

 >>>>>  Path run for ts 175 ...
 path> golden section + pushoff, energy, delta, step:     -169.486725874294       -0.552285605825489E-01    0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -170.6954922       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.464396650477       -0.328993367654959E-01   -0.178019326012794    
 Minus side of path:                      62 steps. Energy=    -169.4861368       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.6954922  1.2640         -169.4314973 0.54639E-01     -169.4861368   1.222   1.200   3.300  11.515
        *NEW* (Placed in 320)                                   *NEW* (Placed in 321)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 177_U and 269_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    8.6289999999991096E-003
 Double-ended search iterations= 80 RMS= 0.2476 Dev= 6.80% S= 4.18 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         12
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -166.02115803741202     
  -167.90988470407979     
 isnewts> transition state is the same as number       93 energy=     -166.0211580374
 tryconnect> Will not repeat search for TS      1 same as TS     93

 >>>>>  Path run for ts 176 ...
 path> golden section + pushoff, energy, delta, step:     -167.938424566793       -0.285398627129894E-01    0.169888707258021    
 Plus  side of path:                     122 steps. Energy=    -169.7110204       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.963020246508       -0.531355424278388E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -168.9566257       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7110204  1.8011         -167.9098847  1.0467         -168.9566257   2.435   1.849   4.846   7.841
        *NEW* (Placed in 322)                                   *NEW* (Placed in 323)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 177_U and 270_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    2.2549999999998960E-003
 Double-ended search iterations= 40 RMS= 0.0625 Dev= 7.06% S= 1.83 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=      0.01
 Energies:
  -167.27806733406007     
 isnewts> transition state is the same as number      118 energy=     -167.2780673341
 tryconnect> Will not repeat search for TS      1 same as TS    118
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 323 minima and 176 ts are known >>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     51 steps with     21 missing connections, weight=     239.44    
 decide> The unconnected minima in the chain and their distances are:
    96        1.31   271    69        3.23   275   274        2.44   144   144        2.60   282   283        0.99   188   190        2.75   147   147        2.38   292   292        3.10   199   153        2.84   201   202        2.62   300   301        0.36   117   116        2.78   304   256        2.81   208   208        1.56   311   260        2.54   212   261        2.30   164   125        2.27   319   319        2.45   129   129        1.93   268   269        2.48   219   220        0.68   270 
 

 tryconnect> 40-iteration DNEB run for minima 96_F and 271_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7980000000008545E-003
 Double-ended search iterations= 40 RMS= 0.0239 Dev= 1.03% S= 1.42 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=      0.02
 Energies:
  -168.43519100801302     

 >>>>>  Path run for ts 177 ...
 path> golden section + pushoff, energy, delta, step:     -168.444352019990       -0.916101197694275E-02    0.156733089760719    
 Plus  side of path:                      99 steps. Energy=    -168.9591144       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.458333549841       -0.231425418283209E-01   -0.199689437999062    
 Minus side of path:                      91 steps. Energy=    -168.8681676       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9591144 0.52392         -168.4351910 0.43298         -168.8681676   1.587   1.307   2.123  17.899
        Known (#271)                                            Known (#96)
 Unconnected minimum 271 found its way to F set.

 tryconnect> 120-iteration DNEB run for minima 69_F and 275_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    2.1031999999999940E-002
 Double-ended search iterations= 120 RMS= 0.5471 Dev= 24.55% S= 11.99 time= 0.02
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):         13
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -166.72667091150564     
  -166.75596719149351     

 >>>>>  Path run for ts 178 ...
 path> golden section + pushoff, energy, delta, step:     -166.754691528086       -0.280206165799655E-01    0.158359213510056    
 Plus  side of path:                      70 steps. Energy=    -166.7876728       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.745815264605       -0.191443530991933E-01   -0.155106966008356    
 Minus side of path:                     114 steps. Energy=    -168.6252862       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7876728 0.61002E-01     -166.7266709  1.8986         -168.6252862   1.707   1.561   2.514  15.113
        *NEW* (Placed in 324)                                   *NEW* (Placed in 325)
 Connection established between members of the U set.

 >>>>>  Path run for ts 179 ...
 path> golden section + pushoff, energy, delta, step:     -166.813552190432       -0.575849989386938E-01    0.199689437999062    
 Plus  side of path:                     218 steps. Energy=    -168.5128379       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.767913555032       -0.119463635382431E-01   -0.135446853501766    
 Minus side of path:                      87 steps. Energy=    -167.2187711       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5128379  1.7569         -166.7559672 0.46280         -167.2187711   3.013   2.562   1.971  19.277
        *NEW* (Placed in 326)                                   *NEW* (Placed in 327)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 144_U and 274_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.8449999999984357E-003
 Double-ended search iterations= 80 RMS= 0.1591 Dev= 17.24% S= 5.19 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -163.52010858885865     

 >>>>>  Path run for ts 180 ...
 path> golden section + pushoff, energy, delta, step:     -163.523832195919       -0.372360706066388E-02    0.825871352442767E-01
 Plus  side of path:                     126 steps. Energy=    -167.6858725       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -163.580492980367       -0.603843915083075E-01   -0.199689437999062    
 Minus side of path:                      59 steps. Energy=    -163.6886963       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6858725  4.1658         -163.5201086 0.16859         -163.6886963   2.269   1.959   1.967  19.320
        Known (#229)                                            *NEW* (Placed in 328)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 144_U and 282_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.3211999999999335E-002
 Double-ended search iterations= 100 RMS= 0.1802 Dev= 11.75% S= 4.92 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -167.96977925161039     
  -167.79718691684420     

 >>>>>  Path run for ts 181 ...
 path> golden section + pushoff, energy, delta, step:     -167.982973523069       -0.131942714581328E-01    0.155344214266036    
 Plus  side of path:                      77 steps. Energy=    -167.9952548       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.977834836843       -0.805558523296668E-02   -0.135446853501766    
 Minus side of path:                      75 steps. Energy=    -167.9893996       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9952548 0.25476E-01     -167.9697793 0.19620E-01     -167.9893996   0.448   0.441   3.517  10.805
        *NEW* (Placed in 329)                                   Known (#281)
 Connection established between members of the U set.

 >>>>>  Path run for ts 182 ...
 path> golden section + pushoff, energy, delta, step:     -167.850505273119       -0.533183562748718E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -168.2091925       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.851741508716       -0.545545918715504E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -168.2493772       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2091925 0.41201         -167.7971869 0.45219         -168.2493772   1.415   1.268   2.633  14.434
        *NEW* (Placed in 330)                                   *NEW* (Placed in 331)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 188_U and 283_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6739999999995092E-003
 Double-ended search iterations= 40 RMS= 0.0157 Dev= 1.65% S= 1.07 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=      0.01
 Energies:
  -164.45135523316267     

 >>>>>  Path run for ts 183 ...
 path> golden section + pushoff, energy, delta, step:     -164.470776655600       -0.194214224373184E-01    0.160606461263519    
 Plus  side of path:                      77 steps. Energy=    -165.8733319       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.455983874730       -0.462864156725118E-02   -0.908643814885077E-01
 Minus side of path:                      68 steps. Energy=    -164.4624114       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8733319  1.4220         -164.4513552 0.11056E-01     -164.4624114   1.024   0.964   2.965  12.815
        Known (#283)                                            *NEW* (Placed in 332)
 addnewmin> Distance between minima     0.257242 is less than tolerance
 addnewmin> Energies are     -164.4568242        -164.4624114    
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 147_U and 190_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.4972000000000207E-002
 Double-ended search iterations= 100 RMS= 0.8050 Dev= 13.13% S= 5.46 time= 0.01
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -164.60325188635167     
  -167.56891966652555     

 >>>>>  Path run for ts 184 ...
 path> golden section + pushoff, energy, delta, step:     -164.751548084729       -0.148296198377579        0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -167.4976783       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.742830596366       -0.139578710014149       -0.199689437999062    
 Minus side of path:                     125 steps. Energy=    -171.3595792       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4976783  2.8944         -164.6032519  6.7563         -171.3595792   3.760   3.028   1.812  20.966
        *NEW* (Placed in 333)                                   *NEW* (Placed in 334)
 Connection established between members of the U set.

 >>>>>  Path run for ts 185 ...
 path> golden section + pushoff, energy, delta, step:     -167.572797236354       -0.387756982860310E-02    0.983738762397999E-01
 Plus  side of path:                      74 steps. Energy=    -167.6054353       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.585699549737       -0.167798832119104E-01   -0.172757079012798    
 Minus side of path:                      85 steps. Energy=    -169.8069838       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6054353 0.36516E-01     -167.5689197  2.2381         -169.8069838   1.684   1.524   3.143  12.089
        *NEW* (Placed in 335)                                   *NEW* (Placed in 336)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 147_U and 292_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    6.5280000000011995E-003
 Double-ended search iterations= 80 RMS= 0.2794 Dev= 4.60% S= 6.11 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=      0.01
 Energies:
  -164.26726305244662     

 >>>>>  Path run for ts 186 ...
 path> golden section + pushoff, energy, delta, step:     -164.371250724069       -0.103987671622036        0.199689437999062    
 Plus  side of path:                     148 steps. Energy=    -173.1343170       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -164.326922819990       -0.596597675434509E-01   -0.199689437999062    
 Minus side of path:                     120 steps. Energy=    -165.3990624       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.1343170  8.8671         -164.2672631  1.1318         -165.3990624   3.729   3.145   1.866  20.362
        *NEW* (Placed in 337)                                   *NEW* (Placed in 338)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 199_U and 292_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.5652999999998585E-002
 Double-ended search iterations= 120 RMS= 0.3478 Dev= 8.23% S= 9.63 time= 0.02
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.13585400606661     

 >>>>>  Path run for ts 187 ...
 path> golden section + pushoff, energy, delta, step:     -168.290246658936       -0.154392652869774        0.199689437999062    
 Plus  side of path:                      61 steps. Energy=    -168.5815084       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.299413903731       -0.163559897664072       -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -169.1022713       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5815084 0.44565         -168.1358540 0.96642         -169.1022713   1.269   1.124   4.768   7.969
        *NEW* (Placed in 339)                                   *NEW* (Placed in 340)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 153_U and 201_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    9.8310000000001452E-003
 Double-ended search iterations= 100 RMS= 0.2633 Dev= 10.39% S= 7.36 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.67427918495011     

 >>>>>  Path run for ts 188 ...
 path> golden section + pushoff, energy, delta, step:     -168.709978460179       -0.356992752291774E-01    0.156349214015961    
 Plus  side of path:                      76 steps. Energy=    -168.8703396       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.715254738715       -0.409755537652927E-01   -0.199689437999062    
 Minus side of path:                      72 steps. Energy=    -168.8250335       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8703396 0.19606         -168.6742792 0.15075         -168.8250335   0.970   0.897   8.159   4.658
        *NEW* (Placed in 341)                                   *NEW* (Placed in 342)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 202_U and 300_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.0687000000000779E-002
 Double-ended search iterations= 100 RMS= 0.1396 Dev= 2.96% S= 5.28 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -165.99163260261665     
  -163.85091188763039     

 >>>>>  Path run for ts 189 ...
 path> golden section + pushoff, energy, delta, step:     -165.995210163803       -0.357756118651764E-02    0.117650113013404    
 Plus  side of path:                      72 steps. Energy=    -166.0177281       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.997582834469       -0.595023185283594E-02   -0.132194606000627    
 Minus side of path:                      92 steps. Energy=    -166.9545109       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.0177281 0.26095E-01     -165.9916326 0.96288         -166.9545109   1.107   1.012   3.344  11.364
        *NEW* (Placed in 343)                                   Known (#202)
 Connection established between members of the U set.

 >>>>>  Path run for ts 190 ...
 path> golden section + pushoff, energy, delta, step:     -163.971446130323       -0.120534242692941        0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -168.0421635       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.030453932337       -0.179542044706380       -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -166.3575045       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0421635  4.1913         -163.8509119  2.5066         -166.3575045   2.530   2.224   2.493  15.240
        *NEW* (Placed in 344)                                   *NEW* (Placed in 345)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 117_U and 301_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6580000000008255E-003
 Double-ended search iterations= 40 RMS= 0.0213 Dev= 2.17% S= 0.38 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          2
 DNEB run yielded 1 true transition state(s) time=      0.00
 Energies:
  -166.69601892696932     

 >>>>>  Path run for ts 191 ...
 path> golden section + pushoff, energy, delta, step:     -166.725124222726       -0.291052957570059E-01    0.166489832268334    
 Plus  side of path:                      57 steps. Energy=    -166.7498487       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.700134111626       -0.411518465642757E-02   -0.904805057437498E-01
 Minus side of path:                      47 steps. Energy=    -166.7019370       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7498487 0.53830E-01     -166.6960189 0.59181E-02     -166.7019370   0.365   0.357  10.210   3.722
        Known (#301)                                            Known (#117)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 116_U and 304_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.0450999999999766E-002
 Double-ended search iterations= 100 RMS= 0.2597 Dev= 15.88% S= 7.42 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -165.83885241921075     
  -167.49663090279327     

 >>>>>  Path run for ts 192 ...
 path> golden section + pushoff, energy, delta, step:     -165.881085872427       -0.422334532163688E-01    0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -167.0460617       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.845495063807       -0.664264459626907E-02   -0.124301235503106    
 Minus side of path:                      61 steps. Energy=    -165.8477333       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0460617  1.2072         -165.8388524 0.88809E-02     -165.8477333   1.164   1.152   3.425  11.094
        *NEW* (Placed in 346)                                   *NEW* (Placed in 347)
 Connection established between members of the U set.

 >>>>>  Path run for ts 193 ...
 path> golden section + pushoff, energy, delta, step:     -167.507921863653       -0.112909608596397E-01    0.111766742008936    
 Plus  side of path:                     129 steps. Energy=    -168.8725747       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.528556006123       -0.319251033295131E-01   -0.177635450268251    
 Minus side of path:                     162 steps. Energy=    -170.6949418       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8725747  1.3759         -167.4966309  3.1983         -170.6949418   3.795   3.104   2.245  16.927
        *NEW* (Placed in 348)                                   *NEW* (Placed in 349)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 208_U and 256_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.2616999999998768E-002
 Double-ended search iterations= 100 RMS= 0.2551 Dev= 23.72% S= 6.80 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.90990831509652     

 >>>>>  Path run for ts 194 ...
 path> golden section + pushoff, energy, delta, step:     -168.957030562337       -0.471222472407931E-01    0.150849718760798    
 Plus  side of path:                      43 steps. Energy=    -168.9922045       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.029458668252       -0.119550353155518       -0.199689437999062    
 Minus side of path:                      46 steps. Energy=    -169.1460768       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9922045 0.82296E-01     -168.9099083 0.23617         -169.1460768   0.538   0.526  30.308   1.254
        *NEW* (Placed in 350)                                   *NEW* (Placed in 351)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 208_U and 311_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    3.4609999999979379E-003
 Double-ended search iterations= 60 RMS= 0.0235 Dev= 0.99% S= 1.83 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=      0.01
 Energies:
  -166.93958936256115     

 >>>>>  Path run for ts 195 ...
 path> golden section + pushoff, energy, delta, step:     -166.983838289910       -0.442489273490878E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -167.7193323       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.004079382382       -0.644900198204539E-01   -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -167.6775298       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7193323 0.77974         -166.9395894 0.73794         -167.6775298   1.807   1.559   2.542  14.948
        Known (#311)                                            Known (#208)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 212_U and 260_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.3455000000000439E-002
 Double-ended search iterations= 100 RMS= 0.4398 Dev= 15.39% S= 7.02 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=      0.02
 Energies:
  -165.54565354919114     

 >>>>>  Path run for ts 196 ...
 path> golden section + pushoff, energy, delta, step:     -165.556950637198       -0.112970880073533E-01    0.120043988253167    
 Plus  side of path:                     137 steps. Energy=    -166.6708102       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.607136308466       -0.614827592746110E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -165.7441226       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6708102  1.1252         -165.5456535 0.19847         -165.7441226   2.133   1.951   2.854  13.313
        *NEW* (Placed in 352)                                   *NEW* (Placed in 353)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 164_U and 261_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    7.9290000000007410E-003
 Double-ended search iterations= 80 RMS= 0.1705 Dev= 27.87% S= 4.15 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -165.91236936114561     
  -165.20570391114063     

 >>>>>  Path run for ts 197 ...
 path> golden section + pushoff, energy, delta, step:     -165.974445721031       -0.620763598851681E-01    0.199689437999062    
 Plus  side of path:                     115 steps. Energy=    -167.3281071       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.971280559818       -0.589111986725470E-01   -0.199689437999062    
 Minus side of path:                     143 steps. Energy=    -169.7034774       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3281071  1.4157         -165.9123694  3.7911         -169.7034774   3.219   2.577   1.485  25.582
        *NEW* (Placed in 354)                                   *NEW* (Placed in 355)
 Connection established between members of the U set.

 >>>>>  Path run for ts 198 ...
 path> golden section + pushoff, energy, delta, step:     -165.309986874625       -0.104282963484536        0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -165.9113833       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.278709006817       -0.730050956767059E-01   -0.199689437999062    
 Minus side of path:                     111 steps. Energy=    -166.4882813       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.9113833 0.70568         -165.2057039  1.2826         -166.4882813   1.883   1.743   4.071   9.335
        *NEW* (Placed in 356)                                   *NEW* (Placed in 357)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 125_U and 319_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    6.4959999999985030E-003
 Double-ended search iterations= 80 RMS= 0.0715 Dev= 6.40% S= 4.07 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=      0.01
 Energies:
  -165.30208624457936     
 isnewts> transition state is the same as number       87 energy=     -165.3020862446
 tryconnect> Will not repeat search for TS      1 same as TS     87

 tryconnect> 80-iteration DNEB run for minima 129_U and 319_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    6.2700000000006639E-003
 Double-ended search iterations= 80 RMS= 0.2508 Dev= 16.16% S= 4.46 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=      0.03
 Energies:
  -168.27377263773388     

 >>>>>  Path run for ts 199 ...
 path> golden section + pushoff, energy, delta, step:     -168.297047015482       -0.232743777479243E-01    0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -169.4128053       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.276975508091       -0.320287035702904E-02   -0.120665112258333    
 Minus side of path:                      98 steps. Energy=    -168.6558458       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4128053  1.1390         -168.2737726 0.38207         -168.6558458   1.719   1.378   3.076  12.355
        *NEW* (Placed in 358)                                   *NEW* (Placed in 359)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 129_U and 268_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.7339999999979057E-003
 Double-ended search iterations= 60 RMS= 0.3158 Dev= 7.39% S= 3.70 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.28306227739222     

 >>>>>  Path run for ts 200 ...
 path> golden section + pushoff, energy, delta, step:     -168.324093795721       -0.410315183286798E-01    0.183665448754125    
 Plus  side of path:                      74 steps. Energy=    -168.4576414       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.347440026582       -0.643777491901005E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -169.3581466       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4576414 0.17458         -168.2830623  1.0751         -169.3581466   1.382   1.212   2.315  16.413
        *NEW* (Placed in 360)                                   *NEW* (Placed in 361)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 219_U and 269_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    7.4000000000005173E-003
 Double-ended search iterations= 80 RMS= 0.1343 Dev= 6.86% S= 5.01 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.98761064633507     
 TS rack redimentioned to hold 400 ts.

 >>>>>  Path run for ts 201 ...
 path> golden section + pushoff, energy, delta, step:     -169.007415524872       -0.198048785367178E-01    0.150228594756755    
 Plus  side of path:                      94 steps. Energy=    -169.3228532       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.017567412903       -0.299567665676932E-01   -0.179408201505096    
 Minus side of path:                     102 steps. Energy=    -170.4133079       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3228532 0.33524         -168.9876106  1.4257         -170.4133079   1.991   1.606   2.006  18.940
        *NEW* (Placed in 362)                                   *NEW* (Placed in 363)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 220_U and 270_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6630000000006362E-003
 Double-ended search iterations= 40 RMS= 0.0121 Dev= 1.97% S= 0.72 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=      0.01
 Energies:
  -167.78596965677249     

 >>>>>  Path run for ts 202 ...
 path> golden section + pushoff, energy, delta, step:     -167.786461803062       -0.492146289701623E-03    0.527864044848841E-01
 Plus  side of path:                      72 steps. Energy=    -167.7866643       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.806930731350       -0.209610745772864E-01   -0.199689437999062    
 Minus side of path:                      74 steps. Energy=    -168.1619586       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7866643 0.69466E-03     -167.7859697 0.37599         -168.1619586   0.689   0.681   3.821   9.946
        Known (#270)                                            Known (#220)
 Unconnected minimum 220 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 363 minima and 202 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     65 steps with     24 missing connections, weight=     216.95    
 decide> The unconnected minima in the chain and their distances are:
   136        1.33   324   324        3.08   275   274        1.25   230   328        1.98   329   329        2.40   282   332        0.26   188   190        2.37   333   334        1.28   148   147        2.30   238   237        2.48   235   236        2.58   199   153        2.79   343   343        0.88   345   344        0.94   300   116        1.32   347   347        2.52   304   255        2.96   207   260        2.60   356   357        1.58   164   164        2.59   319   318        1.66   358   359        2.68    92    93        2.14   177   177        0.75   219 
 

 tryconnect> 40-iteration DNEB run for minima 136_F and 324_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.5890000000027271E-003
 Double-ended search iterations= 40 RMS= 0.1015 Dev= 7.52% S= 1.96 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=      0.01
 Energies:
  -167.55632472315290     

 >>>>>  Path run for ts 203 ...
 path> golden section + pushoff, energy, delta, step:     -167.595883613003       -0.395588898499852E-01    0.199689437999062    
 Plus  side of path:                      99 steps. Energy=    -168.5545597       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.594881961437       -0.385572382843975E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -168.4305831       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5545597 0.99823         -167.5563247 0.87426         -168.4305831   1.748   1.527   2.719  13.976
        *NEW* (Placed in 364)                                   *NEW* (Placed in 365)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 275_U and 324_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    2.2344999999997839E-002
 Double-ended search iterations= 120 RMS= 0.4479 Dev= 31.32% S= 10.57 time= 0.02
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -164.45617423274106     
  -166.27542981960516     

 >>>>>  Path run for ts 204 ...
 path> golden section + pushoff, energy, delta, step:     -164.537889376078       -0.817151433371350E-01    0.199689437999062    
 Plus  side of path:                     122 steps. Energy=    -165.5042385       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.572194690247       -0.116020457506409       -0.199689437999062    
 Minus side of path:                      92 steps. Energy=    -166.8935794       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.5042385  1.0481         -164.4561742  2.4374         -166.8935794   2.770   2.395   1.847  20.569
        *NEW* (Placed in 366)                                   *NEW* (Placed in 367)
 Connection established between members of the U set.

 >>>>>  Path run for ts 205 ...
 path> golden section + pushoff, energy, delta, step:     -166.291350275856       -0.159204562508251E-01    0.112387866011507    
 Plus  side of path:                      58 steps. Energy=    -166.2944634       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.349992907391       -0.745630877861458E-01   -0.199689437999062    
 Minus side of path:                      94 steps. Energy=    -166.7799541       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.2944634 0.19034E-01     -166.2754298 0.50452         -166.7799541   1.070   1.045   3.412  11.137
        *NEW* (Placed in 368)                                   *NEW* (Placed in 369)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 230_U and 274_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.6229999999985978E-003
 Double-ended search iterations= 40 RMS= 0.0840 Dev= 14.12% S= 1.91 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=      0.00
 Energies:
  -166.03972316943251     

 >>>>>  Path run for ts 206 ...
 path> golden section + pushoff, energy, delta, step:     -166.081754914019       -0.420317445866942E-01    0.163621460512863    
 Plus  side of path:                     116 steps. Energy=    -169.4310748       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.195882601515       -0.156159432082148       -0.199689437999062    
 Minus side of path:                      61 steps. Energy=    -166.8423419       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4310748  3.3914         -166.0397232 0.80262         -166.8423419   2.231   1.812   7.520   5.053
        *NEW* (Placed in 370)                                   Known (#230)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 328_U and 329_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    4.3729999999975178E-003
 Double-ended search iterations= 60 RMS= 0.0872 Dev= 6.27% S= 3.51 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=      0.01
 Energies:
  -164.71632244783515     

 >>>>>  Path run for ts 207 ...
 path> golden section + pushoff, energy, delta, step:     -164.804578697468       -0.882562496331332E-01    0.199689437999062    
 Plus  side of path:                     172 steps. Energy=    -168.0554836       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -164.782879121082       -0.665566732465663E-01   -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -165.1954462       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0554836  3.3392         -164.7163224 0.47912         -165.1954462   2.207   1.889   6.006   6.327
        *NEW* (Placed in 371)                                   *NEW* (Placed in 372)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 282_U and 329_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    8.7539999999997065E-003
 Double-ended search iterations= 80 RMS= 0.1358 Dev= 22.26% S= 4.07 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.38652489756825     

 >>>>>  Path run for ts 208 ...
 path> golden section + pushoff, energy, delta, step:     -167.401537551001       -0.150126534330184E-01    0.189548819753617    
 Plus  side of path:                      85 steps. Energy=    -167.4490847       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.419665946978       -0.331410494092665E-01   -0.199689437999062    
 Minus side of path:                     119 steps. Energy=    -170.4716242       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4490847 0.62560E-01     -167.3865249  3.0851         -170.4716242   2.436   2.140   3.321  11.443
        *NEW* (Placed in 373)                                   *NEW* (Placed in 374)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 188_U and 332_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.3359999999984495E-003
 Double-ended search iterations= 33 RMS= 0.0009 Dev= 0.16% S= 0.26 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=      0.00
 Energies:
  -164.45387902671467     

 >>>>>  Path run for ts 209 ...
 path> golden section + pushoff, energy, delta, step:     -164.459404715110       -0.552568839498235E-02    0.117650113013404    
 Plus  side of path:                      67 steps. Energy=    -164.4624114       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.455650256825       -0.177123011067692E-02   -0.829710109891673E-01
 Minus side of path:                      69 steps. Energy=    -164.4568242       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.4624114 0.85324E-02     -164.4538790 0.29452E-02     -164.4568242   0.259   0.257   6.830   5.564
        Known (#332)                                            Known (#188)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 190_U and 333_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    8.5519999999981167E-003
 Double-ended search iterations= 80 RMS= 0.1622 Dev= 16.95% S= 5.28 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=      0.02
 Energies:
  -167.32031466462360     

 >>>>>  Path run for ts 210 ...
 path> golden section + pushoff, energy, delta, step:     -167.321494004170       -0.117933954615523E-02    0.681892697439160E-01
 Plus  side of path:                      68 steps. Energy=    -167.3225038       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.329341739898       -0.902707527401958E-02   -0.163000336510077    
 Minus side of path:                      71 steps. Energy=    -167.3478899       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3225038 0.21892E-02     -167.3203147 0.27575E-01     -167.3478899   0.424   0.420   2.462  15.433
        *NEW* (Placed in 375)                                   *NEW* (Placed in 376)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 148_U and 334_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6539999999984900E-003
 Double-ended search iterations= 40 RMS= 0.0190 Dev= 0.42% S= 1.34 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:
  -170.39111445540183     

 >>>>>  Path run for ts 211 ...
 path> golden section + pushoff, energy, delta, step:     -170.462871221243       -0.717567658409735E-01    0.199689437999062    
 Plus  side of path:                      55 steps. Energy=    -171.3595792       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.433342881044       -0.422284256422927E-01   -0.196053314755199    
 Minus side of path:                      64 steps. Energy=    -170.5076067       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3595792 0.96846         -170.3911145 0.11649         -170.5076067   1.331   1.281   1.529  24.851
        Known (#334)                                            Known (#148)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 147_U and 238_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    7.3469999999993263E-003
 Double-ended search iterations= 80 RMS= 0.1265 Dev= 4.22% S= 4.23 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=      0.01
 Energies:
  -164.68909036862510     

 >>>>>  Path run for ts 212 ...
 path> golden section + pushoff, energy, delta, step:     -164.795076306179       -0.105985937554266        0.199689437999062    
 Plus  side of path:                     118 steps. Energy=    -166.7821218       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.797576879473       -0.108486510848053       -0.199689437999062    
 Minus side of path:                     109 steps. Energy=    -165.3990624       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7821218  2.0930         -164.6890904 0.70997         -165.3990624   2.173   1.867   3.117  12.191
        *NEW* (Placed in 377)                                   Known (#338)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 235_U and 237_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    6.7300000000010129E-003
 Double-ended search iterations= 80 RMS= 0.1220 Dev= 2.28% S= 4.67 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.67474686806284     

 >>>>>  Path run for ts 213 ...
 path> golden section + pushoff, energy, delta, step:     -166.747872708228       -0.731258401653747E-01    0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -167.6028211       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.723582843883       -0.488359758204524E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -167.9962567       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6028211 0.92807         -166.6747469  1.3215         -167.9962567   1.713   1.561   1.713  22.179
        Known (#237)                                            *NEW* (Placed in 378)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 199_U and 236_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.2145000000000294E-002
 Double-ended search iterations= 100 RMS= 0.2505 Dev= 11.41% S= 8.23 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=      0.02
 Energies:
  -168.39063157462650     

 >>>>>  Path run for ts 214 ...
 path> golden section + pushoff, energy, delta, step:     -168.403679805124       -0.130482304975033E-01    0.149223595009212    
 Plus  side of path:                     117 steps. Energy=    -169.8950398       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.436281659123       -0.456500844969412E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -169.1226257       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8950398  1.5044         -168.3906316 0.73199         -169.1226257   2.224   1.953   1.633  23.268
        *NEW* (Placed in 379)                                   *NEW* (Placed in 380)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 153_U and 343_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    9.4790000000024577E-003
 Double-ended search iterations= 100 RMS= 0.1552 Dev= 7.06% S= 7.03 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=      0.02
 Energies:
  -167.24240950503025     

 >>>>>  Path run for ts 215 ...
 path> golden section + pushoff, energy, delta, step:     -167.243147894729       -0.738389698511810E-03    0.574275274825238E-01
 Plus  side of path:                      73 steps. Energy=    -167.2455307       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.271185441356       -0.287759363259283E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -168.7340599       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2455307 0.31212E-02     -167.2424095  1.4917         -168.7340599   1.056   1.014   8.166   4.653
        *NEW* (Placed in 381)                                   *NEW* (Placed in 382)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 343_U and 345_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6330000000017719E-003
 Double-ended search iterations= 40 RMS= 0.0183 Dev= 0.62% S= 0.93 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=      0.01
 Energies:
  -166.00387785472290     

 >>>>>  Path run for ts 216 ...
 path> golden section + pushoff, energy, delta, step:     -166.021884284326       -0.180064296034743E-01    0.181034325256120    
 Plus  side of path:                      90 steps. Energy=    -166.3575045       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.008571079398       -0.469322467549205E-02   -0.112387866011507    
 Minus side of path:                      69 steps. Energy=    -166.0177281       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.3575045 0.35363         -166.0038779 0.13850E-01     -166.0177281   0.915   0.876   1.780  21.353
        Known (#345)                                            Known (#343)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 300_U and 344_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7870000000002051E-003
 Double-ended search iterations= 40 RMS= 0.0405 Dev= 1.63% S= 1.05 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=      0.00
 Energies:
  -167.45458165890824     

 >>>>>  Path run for ts 217 ...
 path> golden section + pushoff, energy, delta, step:     -167.472408618202       -0.178269592941263E-01    0.106888370756773    
 Plus  side of path:                      75 steps. Energy=    -168.0421635       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.637547772454       -0.182966113545518       -0.199689437999062    
 Minus side of path:                      49 steps. Energy=    -168.0263931       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0421635 0.58758         -167.4545817 0.57181         -168.0263931   1.044   0.945  31.816   1.194
        Known (#344)                                            Known (#300)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 116_U and 347_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7339999999990141E-003
 Double-ended search iterations= 40 RMS= 0.0377 Dev= 0.92% S= 1.47 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=      0.00
 Energies:
  -165.14524537742022     

 >>>>>  Path run for ts 218 ...
 path> golden section + pushoff, energy, delta, step:     -165.339018069532       -0.193772692112134        0.199689437999062    
 Plus  side of path:                     105 steps. Energy=    -167.0460617       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.299746040161       -0.154500662740702       -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -166.7253406       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0460617  1.9008         -165.1452454  1.5801         -166.7253406   2.021   1.696   2.994  12.691
        Known (#346)                                            Known (#116)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 304_U and 347_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.1122000000000298E-002
 Double-ended search iterations= 100 RMS= 0.2135 Dev= 19.86% S= 6.43 time= 0.01
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.33437024127565     

 >>>>>  Path run for ts 219 ...
 path> golden section + pushoff, energy, delta, step:     -167.370320777896       -0.359505366206463E-01    0.199689437999062    
 Plus  side of path:                     102 steps. Energy=    -168.0372737       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.403305050639       -0.689348093629576E-01   -0.199689437999062    
 Minus side of path:                     103 steps. Energy=    -170.7941668       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0372737 0.70290         -167.3343702  3.4598         -170.7941668   2.542   1.922   2.075  18.310
        *NEW* (Placed in 383)                                   *NEW* (Placed in 384)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 207_U and 255_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.0161000000000087E-002
 Double-ended search iterations= 100 RMS= 0.1671 Dev= 6.43% S= 7.91 time= 0.01
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.61887543976150     

 >>>>>  Path run for ts 220 ...
 path> golden section + pushoff, energy, delta, step:     -168.625801471570       -0.692603180851847E-02    0.192801067255184    
 Plus  side of path:                      70 steps. Energy=    -169.5067002       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.623732607999       -0.485716823715165E-02   -0.170125955515702    
 Minus side of path:                      70 steps. Energy=    -169.5295421       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5067002 0.88782         -168.6188754 0.91067         -169.5295421   1.663   1.543  14.800   2.568
        *NEW* (Placed in 385)                                   *NEW* (Placed in 386)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 260_U and 356_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.2154999999999916E-002
 Double-ended search iterations= 100 RMS= 0.1983 Dev= 16.34% S= 7.29 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=      0.01
 Energies:
  -167.34335214870703     
 isnewts> transition state is the same as number      171 energy=     -167.3433521487
 tryconnect> Will not repeat search for TS      1 same as TS    171

 tryconnect> 60-iteration DNEB run for minima 164_U and 357_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.0209999999980539E-003
 Double-ended search iterations= 60 RMS= 0.0455 Dev= 8.43% S= 1.90 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=      0.01
 Energies:
  -164.47010664756169     

 >>>>>  Path run for ts 221 ...
 path> golden section + pushoff, energy, delta, step:     -164.512449230258       -0.423425826962216E-01    0.199689437999062    
 Plus  side of path:                     101 steps. Energy=    -166.4882813       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.540093220146       -0.699865725844120E-01   -0.199689437999062    
 Minus side of path:                     167 steps. Energy=    -167.5978202       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4882813  2.0182         -164.4701066  3.1277         -167.5978202   2.879   2.393   3.584  10.602
        Known (#357)                                            Known (#211)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 164_U and 319_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    9.9750000000007333E-003
 Double-ended search iterations= 100 RMS= 0.2144 Dev= 14.56% S= 6.58 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=      0.01
 Energies:
  -163.69436887580065     

 >>>>>  Path run for ts 222 ...
 path> golden section + pushoff, energy, delta, step:     -163.744571243552       -0.502023677509555E-01    0.199689437999062    
 Plus  side of path:                     145 steps. Energy=    -167.5287159       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -163.695422078511       -0.105320270989750E-02   -0.570436517377659E-01
 Minus side of path:                     142 steps. Energy=    -167.9437550       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5287159  3.8343         -163.6943689  4.2494         -167.9437550   3.658   2.966   1.725  22.031
        Known (#124)                                            Known (#314)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 318_U and 358_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    3.4999999999989484E-003
 Double-ended search iterations= 60 RMS= 0.0753 Dev= 8.91% S= 2.51 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.53367323642863     

 >>>>>  Path run for ts 223 ...
 path> golden section + pushoff, energy, delta, step:     -167.537457469285       -0.378423285658869E-02    0.918693812384322E-01
 Plus  side of path:                     107 steps. Energy=    -167.9410477       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.553501518302       -0.198282818736857E-01   -0.170125955515702    
 Minus side of path:                      76 steps. Energy=    -167.5952163       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9410477 0.40737         -167.5336732 0.61543E-01     -167.5952163   1.119   1.028   5.257   7.229
        *NEW* (Placed in 387)                                   Known (#318)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 92_U and 359_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    9.7939999999994143E-003
 Double-ended search iterations= 100 RMS= 0.2023 Dev= 10.73% S= 6.22 time= 0.01
 Following    3 images are candidates for TS:    1    3    5  
 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=      0.03
 Energies:
  -168.58299240783759     
  -168.60101882236006     
  -167.92929603674830     

 >>>>>  Path run for ts 224 ...
 path> golden section + pushoff, energy, delta, step:     -168.655466673353       -0.724742655151829E-01    0.199689437999062    
 Plus  side of path:                     115 steps. Energy=    -170.3749238       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.701139804723       -0.118147396885576       -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -169.0721159       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3749238  1.7919         -168.5829924 0.48912         -169.0721159   1.916   1.730   2.331  16.305
        *NEW* (Placed in 388)                                   *NEW* (Placed in 389)
 Connection established between members of the U set.

 >>>>>  Path run for ts 225 ...
 path> golden section + pushoff, energy, delta, step:     -168.633714548962       -0.326957266017587E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -168.9287569       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.653696001043       -0.526771786832114E-01   -0.199689437999062    
 Minus side of path:                     129 steps. Energy=    -169.3870562       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9287569 0.32774         -168.6010188 0.78604         -169.3870562   1.702   1.387   2.303  16.504
        *NEW* (Placed in 390)                                   *NEW* (Placed in 391)
 Connection established between members of the U set.

 >>>>>  Path run for ts 226 ...
 path> golden section + pushoff, energy, delta, step:     -168.066956790346       -0.137660753598055        0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -168.8077990       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.036547375108       -0.107251338359674       -0.199689437999062    
 Minus side of path:                      97 steps. Energy=    -169.7794752       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8077990 0.87850         -167.9292960  1.8502         -169.7794752   1.896   1.666   2.613  14.544
        *NEW* (Placed in 392)                                   *NEW* (Placed in 393)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 93_U and 177_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    6.7759999999985610E-003
 Double-ended search iterations= 80 RMS= 0.2118 Dev= 7.01% S= 3.77 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -166.02115803741270     
 isnewts> transition state is the same as number       93 energy=     -166.0211580374
 tryconnect> Will not repeat search for TS      1 same as TS     93

 tryconnect> 40-iteration DNEB run for minima 177_U and 219_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6060000000024388E-003
 Double-ended search iterations= 40 RMS= 0.0071 Dev= 1.99% S= 0.77 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=      0.00
 Energies:
  -166.99819686152932     

 >>>>>  Path run for ts 227 ...
 path> golden section + pushoff, energy, delta, step:     -167.049598188469       -0.514013269399811E-01    0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -167.3262750       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.020471361790       -0.222745002602096E-01   -0.172757079012798    
 Minus side of path:                      68 steps. Energy=    -167.0336081       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3262750 0.32808         -166.9981969 0.35411E-01     -167.0336081   0.757   0.746   5.050   7.524
        Known (#219)                                            Known (#177)
 Unconnected minimum 177 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 393 minima and 227 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     73 steps with     21 missing connections, weight=     219.15    
 decide> The unconnected minima in the chain and their distances are:
   136        2.16   368   368        2.40   366   366        2.00   275   275        1.60   230   328        2.04   281   281        1.48   373   373        1.83   282   189        2.51   333   147        3.12   235   235        2.72   200   154        2.89   201   117        2.85   304   255        2.22    19    19        2.34   207   259        2.63   261   211        2.02   315   125        0.98   165   166        2.43   319   387        1.40   358   359        2.53    60   130        2.43   177 
 

 tryconnect> 80-iteration DNEB run for minima 136_F and 368_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    6.2110000000004106E-003
 Double-ended search iterations= 80 RMS= 0.0996 Dev= 4.84% S= 4.09 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -165.32126693971639     

 >>>>>  Path run for ts 228 ...
 path> golden section + pushoff, energy, delta, step:     -165.421858105378       -0.100591165661768        0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -166.2944634       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.409990458623       -0.887235189067610E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -168.3573308       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.2944634 0.97320         -165.3212669  3.0361         -168.3573308   2.311   2.050   1.747  21.749
        Known (#368)                                            *NEW* (Placed in 394)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 366_U and 368_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.5640000000009024E-003
 Double-ended search iterations= 80 RMS= 0.2608 Dev= 6.12% S= 7.82 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -169.04543810928035     

 >>>>>  Path run for ts 229 ...
 path> golden section + pushoff, energy, delta, step:     -169.045918212089       -0.480102808808169E-03    0.983738762400146E-01
 Plus  side of path:                      94 steps. Energy=    -169.3097699       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.045616698869       -0.178589588301747E-03   -0.675681457416924E-01
 Minus side of path:                     138 steps. Energy=    -170.3603617       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3097699 0.26433         -169.0454381  1.3149         -170.3603617   1.799   1.549   3.719  10.217
        *NEW* (Placed in 395)                                   *NEW* (Placed in 396)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 275_U and 366_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    7.7129999999989707E-003
 Double-ended search iterations= 80 RMS= 0.1268 Dev= 10.58% S= 3.76 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=      0.11
 Energies:
  -169.18399635788273     

 >>>>>  Path run for ts 230 ...
 path> golden section + pushoff, energy, delta, step:     -169.204212969071       -0.202166111884026E-01    0.173762078761598    
 Plus  side of path:                      71 steps. Energy=    -169.3301998       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.191760198215       -0.776384033247268E-02   -0.123917359758348    
 Minus side of path:                      91 steps. Energy=    -169.5335760       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3301998 0.14620         -169.1839964 0.34958         -169.5335760   1.280   1.104   3.535  10.749
        *NEW* (Placed in 397)                                   *NEW* (Placed in 398)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 230_U and 275_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.5629999999997608E-003
 Double-ended search iterations= 60 RMS= 0.0802 Dev= 5.47% S= 2.52 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -166.03972316943211     
  -166.03060059626912     
 isnewts> transition state is the same as number      206 energy=     -166.0397231694
 tryconnect> Will not repeat search for TS      1 same as TS    206

 >>>>>  Path run for ts 231 ...
 path> golden section + pushoff, energy, delta, step:     -166.063380465644       -0.327798693745365E-01    0.199689437999062    
 Plus  side of path:                     116 steps. Energy=    -166.4877714       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.091994833598       -0.613942373288978E-01   -0.199689437999062    
 Minus side of path:                     114 steps. Energy=    -169.4310748       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4877714 0.45717         -166.0306006  3.4005         -169.4310748   2.936   2.463   3.582  10.608
        *NEW* (Placed in 399)                                   Known (#370)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 281_U and 328_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    6.5810000000006141E-003
 Double-ended search iterations= 80 RMS= 0.1574 Dev= 5.38% S= 4.04 time= 0.01
 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=      0.01
 Energies:
  -164.71632244783439     
 isnewts> transition state is the same as number      207 energy=     -164.7163224478
 tryconnect> Will not repeat search for TS      1 same as TS    207

 tryconnect> 40-iteration DNEB run for minima 281_U and 373_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.7420000000001323E-003
 Double-ended search iterations= 40 RMS= 0.0892 Dev= 1.96% S= 2.05 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=      0.01
 Energies:
  -167.37704554071121     

 >>>>>  Path run for ts 232 ...
 path> golden section + pushoff, energy, delta, step:     -167.474358982507       -0.973134417957624E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -167.5679440       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.447768888490       -0.707233477784825E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -168.1830967       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5679440 0.19090         -167.3770455 0.80605         -168.1830967   1.197   1.057   3.312  11.474
        *NEW* (Placed in 400)                                   *NEW* (Placed in 401)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 282_U and 373_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.3670000000020082E-003
 Double-ended search iterations= 60 RMS= 0.1635 Dev= 7.79% S= 2.92 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -166.80395047641241     

 >>>>>  Path run for ts 233 ...
 path> golden section + pushoff, energy, delta, step:     -166.948158377745       -0.144207901332919        0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -167.5679440       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.890476971072       -0.865264946595801E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -166.9625303       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5679440 0.76399         -166.8039505 0.15858         -166.9625303   1.144   1.002   3.071  12.375
        Known (#400)                                            *NEW* (Placed in 402)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 189_U and 333_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.5501000000000431E-002
 Double-ended search iterations= 100 RMS= 0.1121 Dev= 24.43% S= 6.57 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):         28
 DNEB run yielded 2 true transition state(s) time=      0.12
 Energies:
  -166.82032629082073     
  -168.42436622681714     

 >>>>>  Path run for ts 234 ...
 path> golden section + pushoff, energy, delta, step:     -166.892801868828       -0.724755780073849E-01    0.199689437999062    
 Plus  side of path:                      75 steps. Energy=    -167.5163818       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.890271138012       -0.699448471915503E-01   -0.199689437999062    
 Minus side of path:                      72 steps. Energy=    -167.6754150       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5163818 0.69606         -166.8203263 0.85509         -167.6754150   1.211   1.153  28.778   1.320
        *NEW* (Placed in 403)                                   Known (#190)
 Connection established between members of the U set.

 >>>>>  Path run for ts 235 ...
 path> golden section + pushoff, energy, delta, step:     -168.427576633076       -0.321040625902924E-02    0.829710109891673E-01
 Plus  side of path:                     100 steps. Energy=    -168.4873916       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.470211215350       -0.458449885332755E-01   -0.199689437999062    
 Minus side of path:                      69 steps. Energy=    -169.1011126       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4873916 0.63025E-01     -168.4243662 0.67675         -169.1011126   1.434   1.168   3.142  12.095
        *NEW* (Placed in 404)                                   *NEW* (Placed in 405)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 147_U and 235_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.6152000000001721E-002
 Double-ended search iterations= 120 RMS= 0.2891 Dev= 7.89% S= 10.05 time= 0.02
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=      0.15
 Energies:
  -167.58983641900994     

 >>>>>  Path run for ts 236 ...
 path> golden section + pushoff, energy, delta, step:     -167.634770924083       -0.449345050730301E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -167.8674646       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.615457878557       -0.256214595474091E-01   -0.168262583507560    
 Minus side of path:                      69 steps. Energy=    -167.6641643       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8674646 0.27763         -167.5898364 0.74328E-01     -167.6641643   1.007   0.957   2.083  18.240
        *NEW* (Placed in 406)                                   *NEW* (Placed in 407)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 200_U and 235_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.1229999999997631E-002
 Double-ended search iterations= 100 RMS= 0.1906 Dev= 3.72% S= 5.86 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -166.23844200780758     
  -166.37394272670264     

 >>>>>  Path run for ts 237 ...
 path> golden section + pushoff, energy, delta, step:     -166.283257792281       -0.448157844733430E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -166.3955400       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.261869406848       -0.234273990402016E-01   -0.186296572253602    
 Minus side of path:                      97 steps. Energy=    -166.6240900       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.3955400 0.15710         -166.2384420 0.38565         -166.6240900   1.470   1.289   3.946   9.630
        *NEW* (Placed in 408)                                   Known (#245)
 Connection established between members of the U set.

 >>>>>  Path run for ts 238 ...
 path> golden section + pushoff, energy, delta, step:     -166.408800474511       -0.348577478087577E-01    0.199689437999062    
 Plus  side of path:                     116 steps. Energy=    -168.2348717       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.386111318889       -0.121685921863843E-01   -0.191174943505203    
 Minus side of path:                     116 steps. Energy=    -169.7190190       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2348717  1.8609         -166.3739427  3.3451         -169.7190190   2.948   2.114   3.290  11.550
        *NEW* (Placed in 409)                                   *NEW* (Placed in 410)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 154_U and 201_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    9.6090000000010889E-003
 Double-ended search iterations= 100 RMS= 0.1593 Dev= 9.11% S= 7.02 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.11329559873352     

 >>>>>  Path run for ts 239 ...
 path> golden section + pushoff, energy, delta, step:     -168.182530988514       -0.692353897805447E-01    0.199689437999062    
 Plus  side of path:                      93 steps. Energy=    -168.7965735       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.184431544287       -0.711359455533511E-01   -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -168.3235791       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7965735 0.68328         -168.1132956 0.21028         -168.3235791   1.195   1.135   2.949  12.886
        *NEW* (Placed in 411)                                   *NEW* (Placed in 412)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 117_U and 304_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    9.9920000000004450E-003
 Double-ended search iterations= 100 RMS= 0.2313 Dev= 8.85% S= 7.00 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         14
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -165.94033353926693     
  -168.79712234358325     

 >>>>>  Path run for ts 240 ...
 path> golden section + pushoff, energy, delta, step:     -165.961672468958       -0.213389296914386E-01    0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -166.8029232       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.955146728281       -0.148131890143475E-01   -0.188781068264315    
 Minus side of path:                      88 steps. Energy=    -167.0460617       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8029232 0.86259         -165.9403335  1.1057         -167.0460617   1.907   1.536   1.782  21.323
        *NEW* (Placed in 413)                                   Known (#346)
 Connection established between members of the U set.

 >>>>>  Path run for ts 241 ...
 path> golden section + pushoff, energy, delta, step:     -168.845243502358       -0.481211587752455E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -169.2459561       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.871759528551       -0.746371849681111E-01   -0.199689437999062    
 Minus side of path:                      71 steps. Energy=    -169.3815700       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2459561 0.44883         -168.7971223 0.58445         -169.3815700   1.398   1.280   3.567  10.652
        *NEW* (Placed in 414)                                   *NEW* (Placed in 415)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 19_U and 255_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    6.1770000000009873E-003
 Double-ended search iterations= 80 RMS= 0.1487 Dev= 8.02% S= 5.10 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.23876948282560     
 isnewts> transition state is the same as number      138 energy=     -167.2387694828
 tryconnect> Will not repeat search for TS      1 same as TS    138

 tryconnect> 80-iteration DNEB run for minima 19_U and 207_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    7.9050000000009391E-003
 Double-ended search iterations= 80 RMS= 0.1906 Dev= 7.05% S= 5.86 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -165.73266878925554     

 >>>>>  Path run for ts 242 ...
 path> golden section + pushoff, energy, delta, step:     -165.802998722195       -0.703299329391882E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -165.9908122       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.801968840939       -0.693000516834843E-01   -0.199689437999062    
 Minus side of path:                     113 steps. Energy=    -166.6551494       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.9908122 0.25814         -165.7326688 0.92248         -166.6551494   1.884   1.546   3.632  10.461
        *NEW* (Placed in 416)                                   *NEW* (Placed in 417)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 259_U and 261_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    9.5589999999994291E-003
 Double-ended search iterations= 100 RMS= 0.1208 Dev= 5.85% S= 5.43 time= 0.01
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -168.21397748002227     
  -166.09747705235671     

 >>>>>  Path run for ts 243 ...
 path> golden section + pushoff, energy, delta, step:     -168.223661085581       -0.968360555836512E-02    0.953588769966891E-01
 Plus  side of path:                      89 steps. Energy=    -168.4802209       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.220005647381       -0.602816735911915E-02   -0.825871352442767E-01
 Minus side of path:                      81 steps. Energy=    -168.2354343       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4802209 0.26624         -168.2139775 0.21457E-01     -168.2354343   0.602   0.481  29.581   1.285
        *NEW* (Placed in 418)                                   *NEW* (Placed in 419)
 Connection established between members of the U set.

 >>>>>  Path run for ts 244 ...
 path> golden section + pushoff, energy, delta, step:     -166.118284200851       -0.208071484939012E-01    0.153480842257894    
 Plus  side of path:                     175 steps. Energy=    -168.2323096       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.198851761994       -0.101374709636985       -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -167.3609215       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2323096  2.1348         -166.0974771  1.2634         -167.3609215   2.847   2.356   2.425  15.672
        *NEW* (Placed in 420)                                   *NEW* (Placed in 421)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 211_U and 315_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    7.0199999999971396E-003
 Double-ended search iterations= 80 RMS= 0.1650 Dev= 9.37% S= 3.71 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.63001588999879     

 >>>>>  Path run for ts 245 ...
 path> golden section + pushoff, energy, delta, step:     -166.736876946577       -0.106861056578623        0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -167.8231782       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.720717879068       -0.907019890694585E-01   -0.184523821014376    
 Minus side of path:                     111 steps. Energy=    -167.5978202       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8231782  1.1932         -166.6300159 0.96780         -167.5978202   1.941   1.604   6.063   6.268
        *NEW* (Placed in 422)                                   Known (#211)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 125_U and 165_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.5880000000016992E-003
 Double-ended search iterations= 40 RMS= 0.0563 Dev= 1.12% S= 1.04 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=      0.01
 Energies:
  -166.00129820973001     

 >>>>>  Path run for ts 246 ...
 path> golden section + pushoff, energy, delta, step:     -166.104552755157       -0.103254545427063        0.199689437999062    
 Plus  side of path:                      58 steps. Energy=    -168.1394901       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.007531578038       -0.623336830807375E-02   -0.803398874915912E-01
 Minus side of path:                      60 steps. Energy=    -166.0091582       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1394901  2.1382         -166.0012982 0.78600E-02     -166.0091582   0.996   0.982   5.032   7.552
        Known (#165)                                            Known (#125)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 166_U and 319_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    9.5749999999981128E-003
 Double-ended search iterations= 80 RMS= 0.0724 Dev= 6.03% S= 3.94 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=      0.01
 Energies:
  -165.29837253366227     

 >>>>>  Path run for ts 247 ...
 path> golden section + pushoff, energy, delta, step:     -165.303901058998       -0.552852533527926E-02    0.114397865506032    
 Plus  side of path:                     118 steps. Energy=    -169.9744420       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.333308507459       -0.349359737971611E-01   -0.199689437999062    
 Minus side of path:                     101 steps. Energy=    -165.9831560       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9744420  4.6761         -165.2983725 0.68478         -165.9831560   2.515   1.811   1.866  20.369
        *NEW* (Placed in 423)                                   Known (#166)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 358_U and 387_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.6319999999971913E-003
 Double-ended search iterations= 40 RMS= 0.0393 Dev= 6.33% S= 1.66 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:
  -167.90025208083691     

 >>>>>  Path run for ts 248 ...
 path> golden section + pushoff, energy, delta, step:     -167.935353995611       -0.351019147742591E-01    0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -168.0258497       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.922399151981       -0.221470711445590E-01   -0.199689437999062    
 Minus side of path:                      87 steps. Energy=    -169.4128053       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0258497 0.12560         -167.9002521  1.5126         -169.4128053   1.489   1.398   2.754  13.796
        *NEW* (Placed in 424)                                   Known (#358)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 60_U and 359_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.1223000000001093E-002
 Double-ended search iterations= 100 RMS= 0.0893 Dev= 7.79% S= 4.49 time= 0.01
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -167.09548019940362     
  -167.73822735735621     

 >>>>>  Path run for ts 249 ...
 path> golden section + pushoff, energy, delta, step:     -167.115613636818       -0.201334374145574E-01    0.163237584768319    
 Plus  side of path:                      87 steps. Energy=    -167.4722954       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.156126292486       -0.606460930826529E-01   -0.199689437999062    
 Minus side of path:                     102 steps. Energy=    -167.9585536       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4722954 0.37682         -167.0954802 0.86307         -167.9585536   1.800   1.433   2.075  18.310
        *NEW* (Placed in 425)                                   *NEW* (Placed in 426)
 Connection established between members of the U set.

 >>>>>  Path run for ts 250 ...
 path> golden section + pushoff, energy, delta, step:     -167.842129568609       -0.103902211253086        0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -168.7639664       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.787351258790       -0.491239014342284E-01   -0.190791067758840    
 Minus side of path:                      74 steps. Energy=    -167.8682371       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7639664  1.0257         -167.7382274 0.13001         -167.8682371   1.133   1.042   2.707  14.036
        *NEW* (Placed in 427)                                   *NEW* (Placed in 428)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 130_U and 177_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    8.1589999999991392E-003
 Double-ended search iterations= 80 RMS= 0.1581 Dev= 5.45% S= 4.40 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -166.02115803741236     
 isnewts> transition state is the same as number       93 energy=     -166.0211580374
 tryconnect> Will not repeat search for TS      1 same as TS     93
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 428 minima and 250 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     75 steps with     17 missing connections, weight=     190.88    
 decide> The unconnected minima in the chain and their distances are:
   135        1.31   394   368        2.76   399   328        2.47   401   400        1.77   282   403        2.21   333   147        2.53   237   238        3.24   199   154        2.90   202   346        2.92   304   256        2.76   416   416        2.85   356   422        1.76   315   423        1.88   319   387        0.47   424   359        1.66   428   428        2.43   323   323        1.81   177 
 

 tryconnect> 40-iteration DNEB run for minima 135_F and 394_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7820000000021707E-003
 Double-ended search iterations= 40 RMS= 0.0333 Dev= 3.34% S= 1.60 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=      0.00
 Energies:
  -167.81244981640992     

 >>>>>  Path run for ts 251 ...
 path> golden section + pushoff, energy, delta, step:     -167.924783554063       -0.112333737653074        0.199689437999062    
 Plus  side of path:                      69 steps. Energy=    -168.4305831       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.933932227874       -0.121482411463916       -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -168.3229640       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4305831 0.61813         -167.8124498 0.51051         -168.3229640   1.171   1.109   2.991  12.703
        Known (#365)                                            Known (#135)
 Unconnected minimum 365 found its way to F set.

 tryconnect> 100-iteration DNEB run for minima 368_U and 399_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.0674000000001627E-002
 Double-ended search iterations= 100 RMS= 0.2231 Dev= 10.60% S= 8.02 time= 0.01
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):          8
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -165.47488512028943     
  -165.97047626792093     

 >>>>>  Path run for ts 252 ...
 path> golden section + pushoff, energy, delta, step:     -165.548732083471       -0.738469631811824E-01    0.199689437999062    
 Plus  side of path:                     128 steps. Energy=    -167.6371320       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.601308910247       -0.126423789957954       -0.199689437999062    
 Minus side of path:                     109 steps. Energy=    -169.4821609       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6371320  2.1622         -165.4748851  4.0073         -169.4821609   3.290   2.582   2.181  17.420
        *NEW* (Placed in 429)                                   *NEW* (Placed in 430)
 Connection established between members of the U set.

 >>>>>  Path run for ts 253 ...
 path> golden section + pushoff, energy, delta, step:     -165.982383113946       -0.119068460253970E-01    0.119276236763866    
 Plus  side of path:                      85 steps. Energy=    -166.6960777       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.034923316604       -0.644470486829221E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -167.1509948       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.6960777 0.72560         -165.9704763  1.1805         -167.1509948   1.710   1.454   6.726   5.650
        *NEW* (Placed in 431)                                   *NEW* (Placed in 432)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 328_U and 401_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    8.6319999999986408E-003
 Double-ended search iterations= 80 RMS= 0.0769 Dev= 10.96% S= 4.39 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.95321540420056     
 isnewts> transition state is the same as number      153 energy=     -167.9532154042
 tryconnect> Will not repeat search for TS      1 same as TS    153

 tryconnect> 60-iteration DNEB run for minima 282_U and 400_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    4.0249999999986130E-003
 Double-ended search iterations= 60 RMS= 0.1212 Dev= 14.10% S= 2.88 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.58848142046651     

 >>>>>  Path run for ts 254 ...
 path> golden section + pushoff, energy, delta, step:     -167.612157265250       -0.236758447834120E-01    0.199689437999062    
 Plus  side of path:                      98 steps. Energy=    -167.7089013       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.605933452182       -0.174520317158624E-01   -0.172135955010360    
 Minus side of path:                      61 steps. Energy=    -167.6163284       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7089013 0.12042         -167.5884814 0.27847E-01     -167.6163284   0.927   0.905   8.385   4.532
        *NEW* (Placed in 433)                                   *NEW* (Placed in 434)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 333_U and 403_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.2189999999979761E-003
 Double-ended search iterations= 80 RMS= 0.2143 Dev= 14.39% S= 4.73 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=      0.01
 Energies:
  -165.26143232345098     

 >>>>>  Path run for ts 255 ...
 path> golden section + pushoff, energy, delta, step:     -165.271994088169       -0.105617647184317E-01    0.133820729751651    
 Plus  side of path:                     103 steps. Energy=    -167.5163818       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.309774906000       -0.483425825490258E-01   -0.199689437999062    
 Minus side of path:                     138 steps. Energy=    -168.1103761       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5163818  2.2549         -165.2614323  2.8489         -168.1103761   3.249   2.717   4.869   7.804
        Known (#403)                                            *NEW* (Placed in 435)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 147_U and 237_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.1476000000001818E-002
 Double-ended search iterations= 100 RMS= 0.1892 Dev= 13.49% S= 7.47 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         11
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.06
 Energies:
  -170.20271108474748     
  -166.17439944978386     

 >>>>>  Path run for ts 256 ...
 path> golden section + pushoff, energy, delta, step:     -170.287219277123       -0.845081923751820E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -170.8678229       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.299689899163       -0.969788144150812E-01   -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -170.6592066       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.8678229 0.66511         -170.2027111 0.45650         -170.6592066   1.235   1.132   4.425   8.588
        *NEW* (Placed in 436)                                   *NEW* (Placed in 437)
 Connection established between members of the U set.

 >>>>>  Path run for ts 257 ...
 path> golden section + pushoff, energy, delta, step:     -166.267586832016       -0.931873822319460E-01    0.199689437999062    
 Plus  side of path:                     152 steps. Energy=    -169.8474870       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.194923191917       -0.205237421330366E-01   -0.141330224512252    
 Minus side of path:                     115 steps. Energy=    -167.3742681       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8474870  3.6731         -166.1743994  1.1999         -167.3742681   3.151   2.417   3.167  11.999
        *NEW* (Placed in 438)                                   *NEW* (Placed in 439)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 199_U and 238_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.7799000000000120E-002
 Double-ended search iterations= 120 RMS= 0.3729 Dev= 16.46% S= 10.80 time= 0.02
 Following    3 images are candidates for TS:    2    4    6  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):         20
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          9
 DNEB run yielded 3 true transition state(s) time=      0.14
 Energies:
  -168.71615832903473     
  -168.65072366452981     
  -166.36492291566466     
 isnewts> transition state is the same as number      159 energy=     -166.3649229157
 tryconnect> Will not repeat search for TS      3 same as TS    159

 >>>>>  Path run for ts 258 ...
 path> golden section + pushoff, energy, delta, step:     -168.773646375460       -0.574880464257603E-01    0.199689437999062    
 Plus  side of path:                      65 steps. Energy=    -169.3924813       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.750145037873       -0.339867088380572E-01   -0.199689437999062    
 Minus side of path:                     101 steps. Energy=    -169.1492067       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3924813 0.67632         -168.7161583 0.43305         -169.1492067   1.642   1.471   2.177  17.454
        *NEW* (Placed in 440)                                   *NEW* (Placed in 441)
 Connection established between members of the U set.

 >>>>>  Path run for ts 259 ...
 path> golden section + pushoff, energy, delta, step:     -168.652700383847       -0.197671931692867E-02    0.934955049888941E-01
 Plus  side of path:                      95 steps. Energy=    -168.7786320       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.670067213417       -0.193435488867522E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -169.5526051       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7786320 0.12791         -168.6507237 0.90188         -169.5526051   1.723   1.468   3.522  10.788
        *NEW* (Placed in 442)                                   *NEW* (Placed in 443)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 154_U and 202_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    9.8839999999995598E-003
 Double-ended search iterations= 100 RMS= 0.3237 Dev= 9.09% S= 7.32 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.43895447705077     
 isnewts> transition state is the same as number      134 energy=     -166.4389544771
 tryconnect> Will not repeat search for TS      1 same as TS    134

 tryconnect> 100-iteration DNEB run for minima 304_U and 346_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.1724999999998431E-002
 Double-ended search iterations= 100 RMS= 0.3467 Dev= 9.60% S= 5.93 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.86204145240751     

 >>>>>  Path run for ts 260 ...
 path> golden section + pushoff, energy, delta, step:     -166.969902721450       -0.107861269042218        0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -168.9433029       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.983110461769       -0.121069009361065       -0.199689437999062    
 Minus side of path:                     102 steps. Energy=    -169.0443263       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9433029  2.0813         -166.8620415  2.1823         -169.0443263   2.871   2.331   3.527  10.774
        *NEW* (Placed in 444)                                   *NEW* (Placed in 445)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 256_U and 416_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.1853999999999587E-002
 Double-ended search iterations= 100 RMS= 0.2245 Dev= 22.70% S= 6.42 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -165.19314868791085     

 >>>>>  Path run for ts 261 ...
 path> golden section + pushoff, energy, delta, step:     -165.349805781035       -0.156657093124096        0.199689437999062    
 Plus  side of path:                      82 steps. Energy=    -166.0754326       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.329576238322       -0.136427550411554       -0.199689437999062    
 Minus side of path:                     152 steps. Energy=    -168.4075040       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.0754326 0.88228         -165.1931487  3.2144         -168.4075040   2.395   1.996   2.280  16.667
        *NEW* (Placed in 446)                                   *NEW* (Placed in 447)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 356_U and 416_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.806111235    
 Time to go through NEB:    1.1258000000001545E-002
 Double-ended search iterations= 100 RMS= 0.2451 Dev= 9.07% S= 6.68 time= 0.01
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.06
 Energies:
  -164.83665274167032     
  -165.14691008510476     

 >>>>>  Path run for ts 262 ...
 path> golden section + pushoff, energy, delta, step:     -164.856422287558       -0.197695458874136E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -165.5940289       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.880827151627       -0.441744099562698E-01   -0.199689437999062    
 Minus side of path:                     207 steps. Energy=    -169.7873031       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.5940289 0.75738         -164.8366527  4.9507         -169.7873031   3.159   2.664   1.747  21.750
        *NEW* (Placed in 448)                                   *NEW* (Placed in 449)
 Connection established between members of the U set.

 >>>>>  Path run for ts 263 ...
 path> golden section + pushoff, energy, delta, step:     -165.196660803548       -0.497507184435051E-01    0.199689437999062    
 Plus  side of path:                      93 steps. Energy=    -165.9908122       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.196246714768       -0.493366296629461E-01   -0.199689437999062    
 Minus side of path:                     113 steps. Energy=    -167.6297721       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.9908122 0.84390         -165.1469101  2.4829         -167.6297721   2.286   2.095  15.196   2.501
        Known (#416)                                            *NEW* (Placed in 450)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 315_U and 422_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.6520000000024311E-003
 Double-ended search iterations= 60 RMS= 0.1482 Dev= 12.17% S= 3.22 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.68959689819519     

 >>>>>  Path run for ts 264 ...
 path> golden section + pushoff, energy, delta, step:     -167.730489632623       -0.408927344278140E-01    0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -167.8231782       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.696416656366       -0.681975817053626E-02   -0.121286236260772    
 Minus side of path:                     161 steps. Energy=    -169.5171027       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8231782 0.13358         -167.6895969  1.8275         -169.5171027   2.104   1.875   2.386  15.925
        Known (#422)                                            *NEW* (Placed in 451)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 319_U and 423_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    3.8060000000008642E-003
 Double-ended search iterations= 60 RMS= 0.0614 Dev= 1.52% S= 2.41 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.44562004286615     

 >>>>>  Path run for ts 265 ...
 path> golden section + pushoff, energy, delta, step:     -168.489594673181       -0.439746303150343E-01    0.195669439010441    
 Plus  side of path:                      74 steps. Energy=    -168.8493296       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.485477361019       -0.398573181527411E-01   -0.181655449259120    
 Minus side of path:                      66 steps. Energy=    -169.2279387       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8493296 0.40371         -168.4456200 0.78232         -169.2279387   1.264   1.109   2.931  12.966
        *NEW* (Placed in 452)                                   *NEW* (Placed in 453)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 387_U and 424_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    2.0759999999988565E-003
 Double-ended search iterations= 40 RMS= 0.0031 Dev= 0.16% S= 0.47 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=      0.00
 Energies:
  -167.93416476894083     

 >>>>>  Path run for ts 266 ...
 path> golden section + pushoff, energy, delta, step:     -167.967573922278       -0.334091533373169E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -168.0258497       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.938698544928       -0.453377598731208E-02   -0.104878371261553    
 Minus side of path:                      65 steps. Energy=    -167.9410477       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0258497 0.91685E-01     -167.9341648 0.68829E-02     -167.9410477   0.474   0.470   6.526   5.823
        Known (#424)                                            Known (#387)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 359_U and 428_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    5.1369999999977267E-003
 Double-ended search iterations= 60 RMS= 0.0647 Dev= 12.12% S= 2.37 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         19
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.90723577779806     

 >>>>>  Path run for ts 267 ...
 path> golden section + pushoff, energy, delta, step:     -169.030881975220       -0.123646197421664        0.199689437999062    
 Plus  side of path:                      66 steps. Energy=    -169.3263260       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.961518937469       -0.542831596713711E-01   -0.195432190752761    
 Minus side of path:                      70 steps. Energy=    -168.9956964       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3263260 0.41909         -168.9072358 0.88461E-01     -168.9956964   0.734   0.720   2.915  13.035
        *NEW* (Placed in 454)                                   *NEW* (Placed in 455)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 323_U and 428_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    6.7909999999997694E-003
 Double-ended search iterations= 80 RMS= 0.0994 Dev= 4.51% S= 5.03 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.13833910437407     

 >>>>>  Path run for ts 268 ...
 path> golden section + pushoff, energy, delta, step:     -168.237711927976       -0.993728236017262E-01    0.199689437999062    
 Plus  side of path:                      94 steps. Energy=    -170.9620266       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.190289825391       -0.519507210164818E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -168.2342414       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9620266  2.8237         -168.1383391 0.95902E-01     -168.2342414   1.798   1.706   1.733  21.933
        *NEW* (Placed in 456)                                   *NEW* (Placed in 457)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 177_S and 323_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.5109999999995978E-003
 Double-ended search iterations= 60 RMS= 0.1339 Dev= 3.07% S= 2.68 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=      0.01
 Energies:
  -166.02115803741268     
 isnewts> transition state is the same as number       93 energy=     -166.0211580374
 tryconnect> Will not repeat search for TS      1 same as TS     93
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 457 minima and 268 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     83 steps with     22 missing connections, weight=     197.01    
 decide> The unconnected minima in the chain and their distances are:
   365        0.47   394   369        2.80   399   328        1.83   144   144        1.10   329   280        1.09   401   402        1.96   282   435        3.15   238   238        2.78   409   410        2.24   199   154        2.91   343   301        2.93   304   256        2.25   447   446        1.80   416   450        0.63   311   259        1.73   421   421        2.07   261   357        2.07   314   423        2.08    62    62        1.46   319   359        1.84   427   427        2.08   457   457        2.08   177 
 

 tryconnect> 40-iteration DNEB run for minima 365_F and 394_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6509999999989589E-003
 Double-ended search iterations= 40 RMS= 0.0019 Dev= 0.18% S= 0.47 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=      0.00
 Energies:
  -168.33010785779618     

 >>>>>  Path run for ts 269 ...
 path> golden section + pushoff, energy, delta, step:     -168.350202976060       -0.200951182639244E-01    0.144582472013258    
 Plus  side of path:                      59 steps. Energy=    -168.3573308       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.382348922905       -0.522410651085181E-01   -0.199689437999062    
 Minus side of path:                      58 steps. Energy=    -168.4305831       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3573308 0.27223E-01     -168.3301079 0.10048         -168.4305831   0.471   0.467   6.498   5.848
        Known (#394)                                            Known (#365)
 Unconnected minimum 394 found its way to F set.

 tryconnect> 100-iteration DNEB run for minima 369_F and 399_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.4401000000002995E-002
 Double-ended search iterations= 100 RMS= 0.1993 Dev= 5.01% S= 7.14 time= 0.01
 Following    2 images are candidates for TS:    1    5  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         10
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -164.06597527924089     
  -165.22729397598562     

 >>>>>  Path run for ts 270 ...
 path> golden section + pushoff, energy, delta, step:     -164.184381223010       -0.118405943768749        0.199689437999062    
 Plus  side of path:                     124 steps. Energy=    -168.3907245       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -164.150704228679       -0.847289494376469E-01   -0.199689437999062    
 Minus side of path:                     107 steps. Energy=    -166.7799541       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3907245  4.3247         -164.0659753  2.7140         -166.7799541   2.807   2.261   3.055  12.437
        *NEW* (Placed in 458)                                   Known (#369)
 Unconnected minimum 458 found its way to F set.

 >>>>>  Path run for ts 271 ...
 path> golden section + pushoff, energy, delta, step:     -165.325648784393       -0.983548084077768E-01    0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -165.8517717       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.275975715724       -0.486817397385266E-01   -0.199689437999062    
 Minus side of path:                     123 steps. Energy=    -167.1965857       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8517717 0.62448         -165.2272940  1.9693         -167.1965857   2.415   2.043   2.726  13.939
        *NEW* (Placed in 459)                                   *NEW* (Placed in 460)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 144_U and 328_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.6730000000027019E-003
 Double-ended search iterations= 60 RMS= 0.1068 Dev= 11.00% S= 2.82 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -164.82576246351513     

 >>>>>  Path run for ts 272 ...
 path> golden section + pushoff, energy, delta, step:     -164.860618196016       -0.348557325007732E-01    0.199689437999062    
 Plus  side of path:                     126 steps. Energy=    -171.7734131       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.931981668128       -0.106219204612842       -0.199689437999062    
 Minus side of path:                     106 steps. Energy=    -167.5697963       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.7734131  6.9477         -164.8257625  2.7440         -167.5697963   3.697   2.516   2.478  15.338
        *NEW* (Placed in 461)                                   *NEW* (Placed in 462)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 144_U and 329_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.6579999999990491E-003
 Double-ended search iterations= 40 RMS= 0.0926 Dev= 14.19% S= 1.63 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=      0.01
 Energies:
  -167.94002163340124     

 >>>>>  Path run for ts 273 ...
 path> golden section + pushoff, energy, delta, step:     -167.961293961399       -0.212723279981901E-01    0.169120955767811    
 Plus  side of path:                      76 steps. Energy=    -167.9952548       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.965990154391       -0.259685209901193E-01   -0.181034325256120    
 Minus side of path:                      77 steps. Energy=    -168.8311558       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9952548 0.55233E-01     -167.9400216 0.89113         -168.8311558   0.987   0.938   7.762   4.896
        Known (#329)                                            *NEW* (Placed in 463)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 280_U and 401_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.6030000000029077E-003
 Double-ended search iterations= 40 RMS= 0.0457 Dev= 5.73% S= 1.20 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=      0.01
 Energies:
  -168.08943137531483     

 >>>>>  Path run for ts 274 ...
 path> golden section + pushoff, energy, delta, step:     -168.106540306607       -0.171089312924266E-01    0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -168.1830967       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.090432112988       -0.100073767342224E-02   -0.876121339884932E-01
 Minus side of path:                      67 steps. Energy=    -168.0914279       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1830967 0.93665E-01     -168.0894314 0.19966E-02     -168.0914279   0.513   0.510   4.846   7.842
        Known (#401)                                            *NEW* (Placed in 464)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 282_U and 402_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    3.6740000000001771E-003
 Double-ended search iterations= 60 RMS= 0.1983 Dev= 11.89% S= 3.59 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.67648798426106     

 >>>>>  Path run for ts 275 ...
 path> golden section + pushoff, energy, delta, step:     -166.728547166915       -0.520591826534655E-01    0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -167.5679440       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.740405443263       -0.639174590024254E-01   -0.199689437999062    
 Minus side of path:                      87 steps. Energy=    -167.2637575       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5679440 0.89146         -166.6764880 0.58727         -167.2637575   1.651   1.214   2.609  14.566
        Known (#400)                                            *NEW* (Placed in 465)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 238_U and 435_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.6403999999997865E-002
 Double-ended search iterations= 120 RMS= 0.3052 Dev= 22.71% S= 9.32 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=      0.01
 Energies:
  -167.39365888088264     

 >>>>>  Path run for ts 276 ...
 path> golden section + pushoff, energy, delta, step:     -167.451000724857       -0.573418439747968E-01    0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -170.5911079       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.434782895556       -0.411240146736702E-01   -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -168.3025170       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.5911079  3.1974         -167.3936589 0.90886         -168.3025170   2.282   1.810   1.981  19.181
        *NEW* (Placed in 466)                                   *NEW* (Placed in 467)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 238_U and 409_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.7711999999999506E-002
 Double-ended search iterations= 100 RMS= 0.1653 Dev= 13.80% S= 5.96 time= 0.02
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.53510548048544     

 >>>>>  Path run for ts 277 ...
 path> golden section + pushoff, energy, delta, step:     -166.536986387811       -0.188090732581259E-02    0.961266284859902E-01
 Plus  side of path:                      76 steps. Energy=    -166.7174825       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.566815160534       -0.317096800490333E-01   -0.199689437999062    
 Minus side of path:                      97 steps. Energy=    -168.6564149       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7174825 0.18238         -166.5351055  2.1213         -168.6564149   1.770   1.553   5.573   6.818
        *NEW* (Placed in 468)                                   *NEW* (Placed in 469)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 199_U and 410_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    7.1859999999972501E-003
 Double-ended search iterations= 80 RMS= 0.1414 Dev= 9.12% S= 4.03 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.11205816211844     

 >>>>>  Path run for ts 278 ...
 path> golden section + pushoff, energy, delta, step:     -168.132970980434       -0.209128183159635E-01    0.197442190247286    
 Plus  side of path:                      82 steps. Energy=    -168.3120142       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.143568459436       -0.315102973173680E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -168.7018908       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3120142 0.19996         -168.1120582 0.58983         -168.7018908   1.601   1.423   4.260   8.921
        *NEW* (Placed in 470)                                   *NEW* (Placed in 471)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 154_U and 343_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    9.9150000000030047E-003
 Double-ended search iterations= 100 RMS= 0.3854 Dev= 8.47% S= 6.89 time= 0.01
 Following    3 images are candidates for TS:    1    3    5  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):         13
 DNEB run yielded 3 true transition state(s) time=      0.07
 Energies:
  -166.90072316491802     
  -167.24240950503105     
  -165.97499723179817     
 isnewts> transition state is the same as number      215 energy=     -167.2424095050
 tryconnect> Will not repeat search for TS      2 same as TS    215

 >>>>>  Path run for ts 279 ...
 path> golden section + pushoff, energy, delta, step:     -166.967851912161       -0.671287472431175E-01    0.199689437999062    
 Plus  side of path:                     109 steps. Energy=    -168.2905311       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.913306970017       -0.125838050994673E-01   -0.123917359758348    
 Minus side of path:                      68 steps. Energy=    -166.9568962       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2905311  1.3898         -166.9007232 0.56173E-01     -166.9568962   1.567   1.449   2.770  13.718
        Known (#248)                                            Known (#153)
 Connection established between members of the U set.

 >>>>>  Path run for ts 280 ...
 path> golden section + pushoff, energy, delta, step:     -166.143320654513       -0.168323422714707        0.199689437999062    
 Plus  side of path:                      68 steps. Energy=    -168.0506154       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.097781772707       -0.122784540908668       -0.199689437999062    
 Minus side of path:                      63 steps. Energy=    -167.7423546       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0506154  2.0756         -165.9749972  1.7674         -167.7423546   2.024   1.804   2.470  15.383
        *NEW* (Placed in 472)                                   Known (#201)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 301_U and 304_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.3128999999999280E-002
 Double-ended search iterations= 100 RMS= 0.1664 Dev= 8.09% S= 6.04 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         10
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -165.12946472377803     
  -168.33512252081522     

 >>>>>  Path run for ts 281 ...
 path> golden section + pushoff, energy, delta, step:     -165.328619957902       -0.199155234124419        0.199689437999062    
 Plus  side of path:                      96 steps. Energy=    -167.0460617       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.287017971404       -0.157553247625657       -0.199689437999062    
 Minus side of path:                      74 steps. Energy=    -166.7019370       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0460617  1.9166         -165.1294647  1.5725         -166.7019370   1.939   1.671   2.939  12.929
        Known (#346)                                            Known (#117)
 Connection established between members of the U set.

 >>>>>  Path run for ts 282 ...
 path> golden section + pushoff, energy, delta, step:     -168.395059157689       -0.599366368738856E-01    0.197442190247286    
 Plus  side of path:                      99 steps. Energy=    -169.6109079       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.430116809316       -0.949942885012263E-01   -0.199689437999062    
 Minus side of path:                     103 steps. Energy=    -169.7477031       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6109079  1.2758         -168.3351225  1.4126         -169.7477031   2.680   2.205   1.988  19.117
        *NEW* (Placed in 473)                                   *NEW* (Placed in 474)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 256_U and 447_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    1.1611999999999512E-002
 Double-ended search iterations= 80 RMS= 0.0500 Dev= 8.82% S= 2.99 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=      0.01
 Energies:
  -167.23866865259828     

 >>>>>  Path run for ts 283 ...
 path> golden section + pushoff, energy, delta, step:     -167.317172918290       -0.785042656916062E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -167.6236596       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.340961735061       -0.102293082462950       -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -171.9074416       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6236596 0.38499         -167.2386687  4.6688         -171.9074416   1.963   1.797   1.722  22.067
        *NEW* (Placed in 475)                                   Known (#256)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 416_U and 446_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.5929999999986251E-003
 Double-ended search iterations= 60 RMS= 0.2193 Dev= 18.45% S= 3.51 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.57154151893073     

 >>>>>  Path run for ts 284 ...
 path> golden section + pushoff, energy, delta, step:     -166.680338325434       -0.108796806503108        0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -167.4805749       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.686958915957       -0.115417397025794       -0.199689437999062    
 Minus side of path:                     119 steps. Energy=    -167.3985037       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4805749 0.90903         -166.5715415 0.82696         -167.3985037   1.698   1.465   1.430  26.568
        *NEW* (Placed in 476)                                   *NEW* (Placed in 477)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 311_U and 450_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6300000000022408E-003
 Double-ended search iterations= 40 RMS= 0.0322 Dev= 0.56% S= 0.67 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=      0.00
 Energies:
  -167.61584887763482     

 >>>>>  Path run for ts 285 ...
 path> golden section + pushoff, energy, delta, step:     -167.620565358032       -0.471648039723505E-02    0.128795731009468    
 Plus  side of path:                      67 steps. Energy=    -167.6297721       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.629852386232       -0.140035085973977E-01   -0.189164944008859    
 Minus side of path:                      73 steps. Energy=    -167.7193323       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6297721 0.13923E-01     -167.6158489 0.10348         -167.7193323   0.653   0.630   6.298   6.033
        Known (#450)                                            Known (#311)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 259_U and 421_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    3.6139999999988959E-003
 Double-ended search iterations= 60 RMS= 0.3396 Dev= 1.89% S= 2.78 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          3
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=      0.06
 Energies:
  -166.75851819954397     
  -168.68819903991604     

 >>>>>  Path run for ts 286 ...
 path> golden section + pushoff, energy, delta, step:     -166.821392798196       -0.628745986521722E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -167.7633832       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.852018670857       -0.935004713132344E-01   -0.199689437999062    
 Minus side of path:                      86 steps. Energy=    -167.5665755       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7633832  1.0049         -166.7585182 0.80806         -167.5665755   1.562   1.335   2.574  14.763
        *NEW* (Placed in 478)                                   Known (#259)
 Connection established between members of the U set.

 >>>>>  Path run for ts 287 ...
 path> golden section + pushoff, energy, delta, step:     -168.703089673326       -0.148906334100047E-01    0.154101966261242    
 Plus  side of path:                      63 steps. Energy=    -168.7083752       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.708412973275       -0.202139333586047E-01   -0.198300562507537    
 Minus side of path:                      76 steps. Energy=    -168.7623700       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7083752 0.20176E-01     -168.6881990 0.74171E-01     -168.7623700   0.600   0.581   4.270   8.899
        *NEW* (Placed in 479)                                   *NEW* (Placed in 480)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 261_U and 421_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.8790000000014118E-003
 Double-ended search iterations= 80 RMS= 0.1447 Dev= 6.41% S= 3.45 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -166.13123668285712     
  -166.09233731315649     

 >>>>>  Path run for ts 288 ...
 path> golden section + pushoff, energy, delta, step:     -166.190523042932       -0.592863600745090E-01    0.199689437999062    
 Plus  side of path:                     117 steps. Energy=    -166.9585372       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.159165729567       -0.279290467095734E-01   -0.199689437999062    
 Minus side of path:                     118 steps. Energy=    -166.4376425       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9585372 0.82730         -166.1312367 0.30641         -166.4376425   1.940   1.650   2.430  15.640
        *NEW* (Placed in 481)                                   Known (#261)
 Connection established between members of the U set.

 >>>>>  Path run for ts 289 ...
 path> golden section + pushoff, energy, delta, step:     -166.145895524010       -0.535582108534811E-01    0.199689437999062    
 Plus  side of path:                     172 steps. Energy=    -168.2323096       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.149878496904       -0.575411837472757E-01   -0.199689437999062    
 Minus side of path:                     118 steps. Energy=    -167.9622239       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2323096  2.1400         -166.0923373  1.8699         -167.9622239   3.374   2.411   3.111  12.215
        Known (#420)                                            *NEW* (Placed in 482)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 314_U and 357_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.2850000000018724E-003
 Double-ended search iterations= 80 RMS= 0.1995 Dev= 22.02% S= 4.03 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=      0.01
 Energies:
  -165.10667486623916     

 >>>>>  Path run for ts 290 ...
 path> golden section + pushoff, energy, delta, step:     -165.197117566961       -0.904427007219795E-01    0.199689437999062    
 Plus  side of path:                     113 steps. Energy=    -168.0409554       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.150352253598       -0.436773873586276E-01   -0.199689437999062    
 Minus side of path:                      89 steps. Energy=    -167.9437550       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0409554  2.9343         -165.1066749  2.8371         -167.9437550   2.576   1.640  13.329   2.851
        *NEW* (Placed in 483)                                   Known (#314)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 62_U and 423_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.0620000000002960E-002
 Double-ended search iterations= 80 RMS= 0.1008 Dev= 17.79% S= 3.29 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=      0.02
 Energies:
  -167.26065388960620     

 >>>>>  Path run for ts 291 ...
 path> golden section + pushoff, energy, delta, step:     -167.281593979682       -0.209400900757259E-01    0.199689437999062    
 Plus  side of path:                     122 steps. Energy=    -169.4845871       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.268090770827       -0.743688122034314E-02   -0.157975337765513    
 Minus side of path:                      84 steps. Energy=    -167.5785576       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4845871  2.2239         -167.2606539 0.31790         -167.5785576   2.078   1.800   4.180   9.090
        *NEW* (Placed in 484)                                   *NEW* (Placed in 485)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 62_U and 319_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.6140000000000043E-003
 Double-ended search iterations= 40 RMS= 0.0929 Dev= 5.14% S= 2.12 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=      0.01
 Energies:
  -164.74630340763304     

 >>>>>  Path run for ts 292 ...
 path> golden section + pushoff, energy, delta, step:     -164.839471724419       -0.931683167857500E-01    0.199689437999062    
 Plus  side of path:                     119 steps. Energy=    -167.8161651       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.777514347190       -0.312109395574112E-01   -0.164626460260192    
 Minus side of path:                      76 steps. Energy=    -164.8010821       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8161651  3.0699         -164.7463034 0.54779E-01     -164.8010821   1.644   1.558   2.404  15.806
        *NEW* (Placed in 486)                                   *NEW* (Placed in 487)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 359_U and 427_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.5290000000003374E-003
 Double-ended search iterations= 60 RMS= 0.1659 Dev= 9.18% S= 2.83 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=      0.01
 Energies:
  -167.28972164977316     

 >>>>>  Path run for ts 293 ...
 path> golden section + pushoff, energy, delta, step:     -167.312087249101       -0.223655993279692E-01    0.169888707258021    
 Plus  side of path:                     117 steps. Energy=    -168.5950925       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.316846445700       -0.271247959264258E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -167.5501305       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5950925  1.3054         -167.2897216 0.26041         -167.5501305   2.100   1.730   2.558  14.855
        *NEW* (Placed in 488)                                   *NEW* (Placed in 489)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 427_U and 457_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    8.4599999999994679E-003
 Double-ended search iterations= 80 RMS= 0.0634 Dev= 12.19% S= 3.80 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=      0.01
 Energies:
  -168.47535140206847     

 >>>>>  Path run for ts 294 ...
 path> golden section + pushoff, energy, delta, step:     -168.552768663480       -0.774172614118243E-01    0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -169.4988501       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.575485115290       -0.100133713221879       -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -168.7639664       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4988501  1.0235         -168.4753514 0.28861         -168.7639664   1.385   1.316   3.363  11.298
        *NEW* (Placed in 490)                                   Known (#427)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 177_S and 457_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.1700000000008970E-003
 Double-ended search iterations= 80 RMS= 0.2706 Dev= 18.80% S= 3.75 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=      0.02
 Energies:
  -166.86022220666067     

 >>>>>  Path run for ts 295 ...
 path> golden section + pushoff, energy, delta, step:     -166.908832707559       -0.486105008981781E-01    0.199689437999062    
 Plus  side of path:                     120 steps. Energy=    -169.6361936       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.937701913096       -0.774797064354118E-01   -0.199689437999062    
 Minus side of path:                     128 steps. Energy=    -168.4662031       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6361936  2.7760         -166.8602222  1.6060         -168.4662031   2.866   2.450   2.718  13.983
        *NEW* (Placed in 491)                                   *NEW* (Placed in 492)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 492 minima and 295 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    102 steps with     21 missing connections, weight=     173.36    
 decide> The unconnected minima in the chain and their distances are:
   458        2.77   399   328        1.98   463   280        0.72   464   465        1.99   282   435        3.17   237   238        2.15   339   340        2.46   379   380        1.87   199   247        2.27   249   249        1.64   343   413        2.93   304   475        2.42   416   478        1.23   421   482        1.50   481   357        1.46   483   423        1.87   486   487        1.30   319   359        1.95   425   426        1.11    60   130        1.10     8     7        2.31   177 
 

 tryconnect> 100-iteration DNEB run for minima 399_U and 458_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.0327000000000197E-002
 Double-ended search iterations= 100 RMS= 0.2368 Dev= 16.27% S= 7.82 time= 0.01
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -166.55895516295368     
  -167.36907580047213     

 >>>>>  Path run for ts 296 ...
 path> golden section + pushoff, energy, delta, step:     -166.586993823262       -0.280386603078853E-01    0.189548819753617    
 Plus  side of path:                      90 steps. Energy=    -167.6854107       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.649456202505       -0.905010395514978E-01   -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -168.8887313       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6854107  1.1265         -166.5589552  2.3298         -168.8887313   2.453   1.729   4.046   9.393
        *NEW* (Placed in 493)                                   *NEW* (Placed in 494)
 Connection established between members of the U set.

 >>>>>  Path run for ts 297 ...
 path> golden section + pushoff, energy, delta, step:     -167.426365235695       -0.572894352231117E-01    0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -168.3907245       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.419671610094       -0.505958096215124E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -168.2361214       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3907245  1.0216         -167.3690758 0.86705         -168.2361214   1.968   1.637   7.521   5.052
        Known (#458)                                            *NEW* (Placed in 495)
 Unconnected minimum 495 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 328_U and 463_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    4.0219999999990819E-003
 Double-ended search iterations= 60 RMS= 0.1504 Dev= 8.19% S= 3.16 time= 0.00
 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=      0.02
 Energies:
  -164.82576246351402     
 isnewts> transition state is the same as number      272 energy=     -164.8257624635
 tryconnect> Will not repeat search for TS      1 same as TS    272

 tryconnect> 40-iteration DNEB run for minima 280_U and 464_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7299999999984550E-003
 Double-ended search iterations= 40 RMS= 0.0344 Dev= 0.39% S= 0.78 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:
  -168.06394472771231     

 >>>>>  Path run for ts 298 ...
 path> golden section + pushoff, energy, delta, step:     -168.073167923041       -0.922319532824645E-02    0.124301235503106    
 Plus  side of path:                      72 steps. Energy=    -168.0914279       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.118815772892       -0.548710451798513E-01   -0.199689437999062    
 Minus side of path:                      74 steps. Energy=    -168.3191029       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0914279 0.27483E-01     -168.0639447 0.25516         -168.3191029   0.764   0.717   2.652  14.327
        Known (#464)                                            Known (#280)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 282_U and 465_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.9009999999990441E-003
 Double-ended search iterations= 60 RMS= 0.3008 Dev= 17.17% S= 4.27 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.95610764735659     

 >>>>>  Path run for ts 299 ...
 path> golden section + pushoff, energy, delta, step:     -168.059431562076       -0.103323914719539        0.199689437999062    
 Plus  side of path:                      59 steps. Energy=    -168.4657905       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.045169542699       -0.890618953428657E-01   -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -170.4517307       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4657905 0.50968         -167.9561076  2.4956         -170.4517307   2.090   1.956   5.099   7.452
        *NEW* (Placed in 496)                                   *NEW* (Placed in 497)
 Connection established between members of the U set.

 tryconnect> 120-iteration DNEB run for minima 237_U and 435_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.916103409    
 Time to go through NEB:    1.9301999999999708E-002
 Double-ended search iterations= 120 RMS= 0.1566 Dev= 23.34% S= 8.53 time= 0.02
 Following    2 images are candidates for TS:    3    6  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=      0.08
 Energies:
  -164.33318707289163     
  -167.24901099429519     

 >>>>>  Path run for ts 300 ...
 path> golden section + pushoff, energy, delta, step:     -164.373631411576       -0.404443386841535E-01    0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -164.4792125       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.364125978374       -0.309389054823441E-01   -0.199689437999062    
 Minus side of path:                     215 steps. Energy=    -170.8346768       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -164.4792125 0.14603         -164.3331871  6.5015         -170.8346768   2.801   2.302   1.601  23.740
        *NEW* (Placed in 498)                                   *NEW* (Placed in 499)
 Connection established between members of the U set.

 >>>>>  Path run for ts 301 ...
 path> golden section + pushoff, energy, delta, step:     -167.249811327119       -0.800332823899907E-03    0.623058987354631E-01
 Plus  side of path:                      87 steps. Energy=    -167.9517517       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.263433455696       -0.144224614007840E-01   -0.189786068011859    
 Minus side of path:                      66 steps. Energy=    -168.1890392       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9517517 0.70274         -167.2490110 0.94003         -168.1890392   1.780   1.417   4.508   8.430
        *NEW* (Placed in 500)                                   *NEW* (Placed in 501)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 238_U and 339_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    7.7890000000024884E-003
 Double-ended search iterations= 80 RMS= 0.1464 Dev= 15.49% S= 4.11 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -165.55544051986942     
  -167.53353340472023     

 >>>>>  Path run for ts 302 ...
 path> golden section + pushoff, energy, delta, step:     -165.695324303069       -0.139883783199366        0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -167.3516279       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.668751422027       -0.113310902157224       -0.199689437999062    
 Minus side of path:                      64 steps. Energy=    -165.9056228       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3516279  1.7962         -165.5554405 0.35018         -165.9056228   1.567   1.380   3.266  11.634
        *NEW* (Placed in 502)                                   *NEW* (Placed in 503)
 Connection established between members of the U set.

 >>>>>  Path run for ts 303 ...
 path> golden section + pushoff, energy, delta, step:     -167.571749517028       -0.382161123073104E-01    0.192417191510427    
 Plus  side of path:                     120 steps. Energy=    -169.1583153       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.569850399407       -0.363169946865582E-01   -0.199689437999062    
 Minus side of path:                      62 steps. Energy=    -167.6353274       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1583153  1.6248         -167.5335334 0.10179         -167.6353274   2.017   1.817   4.727   8.040
        *NEW* (Placed in 504)                                   *NEW* (Placed in 505)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 340_U and 379_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    7.7789999999993142E-003
 Double-ended search iterations= 80 RMS= 0.1290 Dev= 5.98% S= 4.62 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -167.60528691017217     
  -169.16951058331085     

 >>>>>  Path run for ts 304 ...
 path> golden section + pushoff, energy, delta, step:     -167.773032327565       -0.167745417392581        0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -168.2569355       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.812961118749       -0.207674208576776       -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -169.1022713       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2569355 0.65165         -167.6052869  1.4970         -169.1022713   1.305   1.236   2.521  15.076
        *NEW* (Placed in 506)                                   Known (#340)
 Connection established between members of the U set.

 >>>>>  Path run for ts 305 ...
 path> golden section + pushoff, energy, delta, step:     -169.171687180800       -0.217659748878418E-02    0.953588769966891E-01
 Plus  side of path:                     105 steps. Energy=    -169.5692284       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.181997340370       -0.124867570595768E-01   -0.178640450015794    
 Minus side of path:                     122 steps. Energy=    -170.1892430       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5692284 0.39972         -169.1695106  1.0197         -170.1892430   1.999   1.528   2.339  16.244
        *NEW* (Placed in 507)                                   *NEW* (Placed in 508)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 199_U and 380_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    4.0669999999991546E-003
 Double-ended search iterations= 60 RMS= 0.0574 Dev= 5.53% S= 3.23 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.90154485251111     

 >>>>>  Path run for ts 306 ...
 path> golden section + pushoff, energy, delta, step:     -168.909064293853       -0.751944134222526E-02    0.164242584515301    
 Plus  side of path:                      88 steps. Energy=    -169.1226257       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.902014036399       -0.469183887645386E-03   -0.550336522421987E-01
 Minus side of path:                     129 steps. Energy=    -170.2942568       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1226257 0.22108         -168.9015449  1.3927         -170.2942568   2.164   1.931   2.174  17.477
        Known (#380)                                            *NEW* (Placed in 509)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 247_U and 249_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    6.4209999999995659E-003
 Double-ended search iterations= 80 RMS= 0.1721 Dev= 18.55% S= 4.51 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -166.58473754891116     
  -166.79136451132536     

 >>>>>  Path run for ts 307 ...
 path> golden section + pushoff, energy, delta, step:     -166.673247281872       -0.885097329610289E-01    0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -167.3631548       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.666567201368       -0.818296524566620E-01   -0.199689437999062    
 Minus side of path:                      87 steps. Energy=    -167.9295388       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3631548 0.77842         -166.5847375  1.3448         -167.9295388   1.458   1.347  28.477   1.334
        *NEW* (Placed in 510)                                   Known (#247)
 Connection established between members of the U set.

 >>>>>  Path run for ts 308 ...
 path> golden section + pushoff, energy, delta, step:     -166.865276942841       -0.739124315154527E-01    0.199689437999062    
 Plus  side of path:                     118 steps. Energy=    -169.8475007       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.807519608384       -0.161550970582027E-01   -0.157738089507833    
 Minus side of path:                     114 steps. Energy=    -167.3631548       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8475007  3.0561         -166.7913645 0.57179         -167.3631548   2.888   1.434  19.121   1.987
        *NEW* (Placed in 511)                                   Known (#510)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 249_U and 343_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    4.1339999999969734E-003
 Double-ended search iterations= 60 RMS= 0.0387 Dev= 9.40% S= 2.18 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.80667580607744     

 >>>>>  Path run for ts 309 ...
 path> golden section + pushoff, energy, delta, step:     -167.863267582075       -0.565917759979868E-01    0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -171.0186784       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.822537928346       -0.158621222683735E-01   -0.155106966008356    
 Minus side of path:                      63 steps. Energy=    -167.8661515       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.0186784  3.2120         -167.8066758 0.59476E-01     -167.8661515   1.865   1.779   2.738  13.879
        *NEW* (Placed in 512)                                   *NEW* (Placed in 513)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 304_U and 413_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.2747999999998427E-002
 Double-ended search iterations= 100 RMS= 0.0777 Dev= 7.97% S= 5.87 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -165.41313045679726     

 >>>>>  Path run for ts 310 ...
 path> golden section + pushoff, energy, delta, step:     -165.515944363720       -0.102813906923188        0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -166.3604921       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.437606689867       -0.244762330701747E-01   -0.162616460765534    
 Minus side of path:                     163 steps. Energy=    -170.3468584       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.3604921 0.94736         -165.4131305  4.9337         -170.3468584   2.600   2.282   2.690  14.125
        *NEW* (Placed in 514)                                   *NEW* (Placed in 515)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 416_U and 475_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.6270000000017149E-003
 Double-ended search iterations= 80 RMS= 0.1287 Dev= 11.11% S= 5.31 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=      0.01
 Energies:
  -165.35826834549189     

 >>>>>  Path run for ts 311 ...
 path> golden section + pushoff, energy, delta, step:     -165.409141227948       -0.508728824556499E-01    0.199689437999062    
 Plus  side of path:                      94 steps. Energy=    -167.4805749       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.381128392916       -0.228600474242171E-01   -0.166873708012877    
 Minus side of path:                      81 steps. Energy=    -165.8049123       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4805749  2.1223         -165.3582683 0.44664         -165.8049123   2.029   1.570   3.211  11.835
        Known (#476)                                            *NEW* (Placed in 516)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 421_U and 478_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6379999999998063E-003
 Double-ended search iterations= 40 RMS= 0.0852 Dev= 2.83% S= 1.45 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.73315375607584     

 >>>>>  Path run for ts 312 ...
 path> golden section + pushoff, energy, delta, step:     -167.834900594603       -0.101746838526992        0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -168.4802209       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.789525419971       -0.563716638948506E-01   -0.199689437999062    
 Minus side of path:                      63 steps. Energy=    -167.9140069       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4802209 0.74707         -167.7331538 0.18085         -167.9140069   1.024   0.980   4.725   8.042
        Known (#418)                                            *NEW* (Placed in 517)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 481_U and 482_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    3.8839999999993324E-003
 Double-ended search iterations= 60 RMS= 0.0895 Dev= 4.60% S= 2.46 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -168.22484696666368     

 >>>>>  Path run for ts 313 ...
 path> golden section + pushoff, energy, delta, step:     -168.312513236558       -0.876662698941573E-01    0.199689437999062    
 Plus  side of path:                      57 steps. Energy=    -168.6783450       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.227811131385       -0.296416472147598E-02   -0.712042689905318E-01
 Minus side of path:                      64 steps. Energy=    -168.2314599       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6783450 0.45350         -168.2248470 0.66129E-02     -168.2314599   0.687   0.678   3.895   9.756
        *NEW* (Placed in 518)                                   *NEW* (Placed in 519)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 357_U and 483_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.6640000000016641E-003
 Double-ended search iterations= 40 RMS= 0.0783 Dev= 8.66% 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):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.09732929863503     

 >>>>>  Path run for ts 314 ...
 path> golden section + pushoff, energy, delta, step:     -167.223935098241       -0.126605799605784        0.199689437999062    
 Plus  side of path:                     107 steps. Energy=    -169.2302798       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.129767789236       -0.324384906009527E-01   -0.133052978262350    
 Minus side of path:                      74 steps. Energy=    -167.1452123       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2302798  2.1330         -167.0973293 0.47883E-01     -167.1452123   1.537   1.469   2.793  13.607
        *NEW* (Placed in 520)                                   *NEW* (Placed in 521)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 423_U and 486_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    3.5439999999979932E-003
 Double-ended search iterations= 60 RMS= 0.0289 Dev= 3.48% S= 2.50 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.09900187640847     

 >>>>>  Path run for ts 315 ...
 path> golden section + pushoff, energy, delta, step:     -167.287176768490       -0.188174892081577        0.199689437999062    
 Plus  side of path:                     100 steps. Energy=    -168.1435625       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.272639367937       -0.173637491528694       -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -168.3700907       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1435625  1.0446         -167.0990019  1.2711         -168.3700907   1.775   1.560   3.060  12.420
        *NEW* (Placed in 522)                                   *NEW* (Placed in 523)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 319_U and 487_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.6110000000004732E-003
 Double-ended search iterations= 40 RMS= 0.1151 Dev= 2.78% S= 1.86 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=      0.02
 Energies:
  -167.39338481386250     

 >>>>>  Path run for ts 316 ...
 path> golden section + pushoff, energy, delta, step:     -167.438611587877       -0.452267740149352E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -167.6535111       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.425930057161       -0.325452432986992E-01   -0.199689437999062    
 Minus side of path:                     109 steps. Energy=    -169.7646215       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6535111 0.26013         -167.3933848  2.3712         -169.7646215   1.825   1.651   6.617   5.743
        *NEW* (Placed in 524)                                   *NEW* (Placed in 525)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 359_U and 425_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    3.5850000000010596E-003
 Double-ended search iterations= 60 RMS= 0.0493 Dev= 5.87% S= 2.82 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=      0.78
 Energies:
  -168.36605844864022     

 >>>>>  Path run for ts 317 ...
 path> golden section + pushoff, energy, delta, step:     -168.381525134702       -0.154666860616430E-01    0.172519830755118    
 Plus  side of path:                     102 steps. Energy=    -169.5173788       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.387011558939       -0.209531102985920E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -169.7735556       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5173788  1.1513         -168.3660584  1.4075         -169.7735556   2.548   2.036   3.123  12.168
        *NEW* (Placed in 526)                                   *NEW* (Placed in 527)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 60_U and 426_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.6870000000004381E-003
 Double-ended search iterations= 40 RMS= 0.0967 Dev= 1.60% S= 1.49 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.71631648621582     

 >>>>>  Path run for ts 318 ...
 path> golden section + pushoff, energy, delta, step:     -167.720722056306       -0.440557009022768E-02    0.102247247746667    
 Plus  side of path:                      84 steps. Energy=    -168.3411866       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.764821502568       -0.485050163518110E-01   -0.199689437999062    
 Minus side of path:                      92 steps. Energy=    -168.3382633       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3411866 0.62487         -167.7163165 0.62195         -168.3382633   1.699   1.301   3.865   9.831
        *NEW* (Placed in 528)                                   *NEW* (Placed in 529)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 8_U and 130_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6399999999983095E-003
 Double-ended search iterations= 40 RMS= 0.0880 Dev= 2.53% S= 1.32 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -171.62131042619359     

 >>>>>  Path run for ts 319 ...
 path> golden section + pushoff, energy, delta, step:     -171.680262988509       -0.589525623158238E-01    0.199689437999062    
 Plus  side of path:                      53 steps. Energy=    -172.2981288       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -171.643275320073       -0.219648938791863E-01   -0.167257583757635    
 Minus side of path:                      83 steps. Energy=    -172.8777364       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.2981288 0.67682         -171.6213104  1.2564         -172.8777364   2.024   1.798   1.599  23.761
        *NEW* (Placed in 530)                                   *NEW* (Placed in 531)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 7_U and 177_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    7.3600000000020316E-003
 Double-ended search iterations= 80 RMS= 0.1088 Dev= 4.10% S= 4.01 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -166.02115803741123     
 isnewts> transition state is the same as number       93 energy=     -166.0211580374
 tryconnect> Will not repeat search for TS      1 same as TS     93
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 531 minima and 319 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    104 steps with     24 missing connections, weight=     161.76    
 decide> The unconnected minima in the chain and their distances are:
   495        2.43   399   328        1.40   372   372        1.78   281   400        2.18   283   403        0.47   376   375        2.37   333   147        2.35   503   503        2.13   339   506        1.99   507   507        2.01   199   510        2.33   202   347        1.23   514   515        2.62   304   475        0.92   447   446        2.18   207   478        2.16   481   357        0.89   521   521        1.20   483   423        0.97   523   523        1.81   319   359        1.43   489   489        1.06   428   490        1.85   457   457        2.32   219 
 

 tryconnect> 80-iteration DNEB run for minima 399_U and 495_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    8.3790000000014686E-003
 Double-ended search iterations= 80 RMS= 0.1839 Dev= 13.51% S= 5.02 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=      0.02
 Energies:
  -164.80912863179779     

 >>>>>  Path run for ts 320 ...
 path> golden section + pushoff, energy, delta, step:     -164.817537325760       -0.840869396242283E-02    0.115402865260851    
 Plus  side of path:                     100 steps. Energy=    -167.6819137       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -164.832862240931       -0.237336091331883E-01   -0.170125955515702    
 Minus side of path:                     119 steps. Energy=    -168.8153747       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6819137  2.8728         -164.8091286  4.0062         -168.8153747   3.114   2.327   2.142  17.742
        *NEW* (Placed in 532)                                   *NEW* (Placed in 533)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 328_U and 372_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.6259999999981289E-003
 Double-ended search iterations= 40 RMS= 0.0496 Dev= 0.69% S= 1.71 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=      0.03
 Energies:
  -165.65280838408975     

 >>>>>  Path run for ts 321 ...
 path> golden section + pushoff, energy, delta, step:     -165.678571408848       -0.257630247581346E-01    0.172519830755118    
 Plus  side of path:                      68 steps. Energy=    -165.7058715       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.718045791376       -0.652374072863608E-01   -0.199689437999062    
 Minus side of path:                     113 steps. Energy=    -166.4250639       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.7058715 0.53063E-01     -165.6528084 0.77226         -166.4250639   1.354   1.264   7.663   4.959
        *NEW* (Placed in 534)                                   *NEW* (Placed in 535)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 281_U and 372_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.5300000000013654E-003
 Double-ended search iterations= 60 RMS= 0.2994 Dev= 10.65% S= 3.14 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -165.12378595971967     

 >>>>>  Path run for ts 322 ...
 path> golden section + pushoff, energy, delta, step:     -165.161706084514       -0.379201247940557E-01    0.184286572756696    
 Plus  side of path:                     105 steps. Energy=    -167.2440533       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.194625696261       -0.708397365414157E-01   -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -165.4097747       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.2440533  2.1203         -165.1237860 0.28599         -165.4097747   1.696   1.469   3.491  10.884
        *NEW* (Placed in 536)                                   *NEW* (Placed in 537)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 283_U and 400_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    6.2509999999988963E-003
 Double-ended search iterations= 80 RMS= 0.2454 Dev= 5.21% S= 4.93 time= 0.01
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.30082055966346     

 >>>>>  Path run for ts 323 ...
 path> golden section + pushoff, energy, delta, step:     -167.374573836377       -0.737532767139442E-01    0.199689437999062    
 Plus  side of path:                     109 steps. Energy=    -168.9996165       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.303622360928       -0.280180126407004E-02   -0.730676409983268E-01
 Minus side of path:                      71 steps. Energy=    -167.3060351       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9996165  1.6988         -167.3008206 0.52145E-02     -167.3060351   1.528   1.470   3.841   9.894
        *NEW* (Placed in 538)                                   *NEW* (Placed in 539)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 376_U and 403_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6210000000000946E-003
 Double-ended search iterations= 40 RMS= 0.0052 Dev= 3.70% S= 0.52 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=      0.01
 Energies:
  -167.34228834740441     

 >>>>>  Path run for ts 324 ...
 path> golden section + pushoff, energy, delta, step:     -167.390801644129       -0.485132967250479E-01    0.193184942999728    
 Plus  side of path:                      65 steps. Energy=    -167.5163818       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.345093571185       -0.280522378076853E-02   -0.655581462455631E-01
 Minus side of path:                      71 steps. Energy=    -167.3478899       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5163818 0.17409         -167.3422883 0.56016E-02     -167.3478899   0.497   0.471   8.526   4.457
        Known (#403)                                            Known (#376)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 333_U and 375_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    8.5470000000000823E-003
 Double-ended search iterations= 80 RMS= 0.1558 Dev= 12.60% S= 4.69 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.83862054149677     

 >>>>>  Path run for ts 325 ...
 path> golden section + pushoff, energy, delta, step:     -168.840465280330       -0.184473883314240E-02    0.127169607259916    
 Plus  side of path:                     110 steps. Energy=    -168.9865604       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.840584221539       -0.196368004228020E-02   -0.123917359758348    
 Minus side of path:                     101 steps. Energy=    -169.2070525       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9865604 0.14794         -168.8386205 0.36843         -169.2070525   1.491   1.237   3.302  11.507
        *NEW* (Placed in 540)                                   *NEW* (Placed in 541)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 147_U and 503_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    7.4520000000006803E-003
 Double-ended search iterations= 80 RMS= 0.1936 Dev= 9.81% S= 5.01 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=      0.01
 Energies:
  -165.14239081332676     

 >>>>>  Path run for ts 326 ...
 path> golden section + pushoff, energy, delta, step:     -165.193221583541       -0.508307702143327E-01    0.199689437999062    
 Plus  side of path:                     102 steps. Energy=    -166.5549308       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.191201056985       -0.488102436581812E-01   -0.199689437999062    
 Minus side of path:                      74 steps. Energy=    -165.2274985       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.5549308  1.4125         -165.1423908 0.85108E-01     -165.2274985   1.364   1.331   2.520  15.079
        *NEW* (Placed in 542)                                   *NEW* (Placed in 543)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 339_U and 503_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    7.0249999999987267E-003
 Double-ended search iterations= 80 RMS= 0.1550 Dev= 24.74% S= 4.20 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=      0.01
 Energies:
  -165.91424282290191     

 >>>>>  Path run for ts 327 ...
 path> golden section + pushoff, energy, delta, step:     -165.971830558083       -0.575877351807321E-01    0.199689437999062    
 Plus  side of path:                      92 steps. Energy=    -167.3516279       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.034586254755       -0.120343431853541       -0.199689437999062    
 Minus side of path:                     106 steps. Energy=    -169.1022713       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3516279  1.4374         -165.9142428  3.1880         -169.1022713   3.220   2.620   4.389   8.657
        Known (#502)                                            Known (#340)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 506_U and 507_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    3.6000000000022681E-003
 Double-ended search iterations= 60 RMS= 0.1030 Dev= 2.79% S= 3.54 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.01
 Energies:
  -167.60528691017149     
  -168.63073030530322     

 >>>>>  Path run for ts 328 ...
 path> golden section + pushoff, energy, delta, step:     -167.812960267528       -0.207673357356271        0.199689437999062    
 Plus  side of path:                      82 steps. Energy=    -169.1022713       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.773029328972       -0.167742418800145       -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -168.2569355       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.1022713  1.4970         -167.6052869 0.65165         -168.2569355   1.305   1.236   2.521  15.076
        *NEW* (Placed in 544)                                   *NEW* (Placed in 545)
 Connection established between members of the U set.

 >>>>>  Path run for ts 329 ...
 path> golden section + pushoff, energy, delta, step:     -168.714672790069       -0.839424847657142E-01    0.199689437999062    
 Plus  side of path:                     131 steps. Energy=    -169.8950398       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.719028858985       -0.882985536822787E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -168.8582777       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8950398  1.2643         -168.6307303 0.22755         -168.8582777   1.865   1.608   2.217  17.141
        Known (#379)                                            *NEW* (Placed in 546)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 199_U and 507_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    9.2369999999988295E-003
 Double-ended search iterations= 80 RMS= 0.1278 Dev= 13.43% S= 3.41 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=      0.01
 Energies:
  -167.00047117377568     

 >>>>>  Path run for ts 330 ...
 path> golden section + pushoff, energy, delta, step:     -167.131937708221       -0.131466534444854        0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -167.8644792       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.089505648684       -0.890344749082317E-01   -0.199689437999062    
 Minus side of path:                     102 steps. Energy=    -168.2001594       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8644792 0.86401         -167.0004712  1.1997         -168.2001594   1.966   1.621   2.064  18.414
        *NEW* (Placed in 547)                                   *NEW* (Placed in 548)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 202_U and 510_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    8.6720000000006792E-003
 Double-ended search iterations= 80 RMS= 0.1465 Dev= 13.54% S= 4.71 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=      0.07
 Energies:
  -168.81117373430320     

 >>>>>  Path run for ts 331 ...
 path> golden section + pushoff, energy, delta, step:     -168.830069038090       -0.188953037871897E-01    0.140325224764014    
 Plus  side of path:                     108 steps. Energy=    -168.9708576       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.866050531702       -0.548767973992881E-01   -0.199689437999062    
 Minus side of path:                      69 steps. Energy=    -169.9444396       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9708576 0.15968         -168.8111737  1.1333         -169.9444396   1.630   1.409   4.488   8.467
        *NEW* (Placed in 549)                                   *NEW* (Placed in 550)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 347_U and 514_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.7800000000001148E-003
 Double-ended search iterations= 40 RMS= 0.1868 Dev= 4.91% S= 2.00 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -166.69196397802116     

 >>>>>  Path run for ts 332 ...
 path> golden section + pushoff, energy, delta, step:     -166.708657549671       -0.166935716495402E-01    0.145971347505345    
 Plus  side of path:                     115 steps. Energy=    -167.8034430       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.753605773728       -0.616417957068620E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -167.0460617       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8034430  1.1115         -166.6919640 0.35410         -167.0460617   1.714   1.300   6.036   6.295
        *NEW* (Placed in 551)                                   Known (#346)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 304_U and 515_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.2656999999997254E-002
 Double-ended search iterations= 100 RMS= 0.1323 Dev= 10.11% S= 4.89 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -169.32737893500664     
  -167.60172562036490     

 >>>>>  Path run for ts 333 ...
 path> golden section + pushoff, energy, delta, step:     -169.349492522580       -0.221135875733012E-01    0.186533820511282    
 Plus  side of path:                      92 steps. Energy=    -169.4819198       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.328086798196       -0.707863189518321E-03   -0.475241574892204E-01
 Minus side of path:                      66 steps. Energy=    -169.3283960       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4819198 0.15454         -169.3273789 0.10171E-02     -169.3283960   0.744   0.723   3.404  11.165
        *NEW* (Placed in 552)                                   *NEW* (Placed in 553)
 Connection established between members of the U set.

 >>>>>  Path run for ts 334 ...
 path> golden section + pushoff, energy, delta, step:     -167.655433352919       -0.537077325537041E-01    0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -170.3468584       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.647460353887       -0.457347335218117E-01   -0.199689437999062    
 Minus side of path:                     115 steps. Energy=    -169.0934089       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3468584  2.7451         -167.6017256  1.4917         -169.0934089   2.546   2.108   2.960  12.839
        Known (#515)                                            *NEW* (Placed in 554)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 447_U and 475_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    2.0350000000028956E-003
 Double-ended search iterations= 40 RMS= 0.0235 Dev= 0.78% S= 0.99 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=      0.01
 Energies:
  -167.61585309197440     

 >>>>>  Path run for ts 335 ...
 path> golden section + pushoff, energy, delta, step:     -167.619956154251       -0.410306227618662E-02    0.908643814885077E-01
 Plus  side of path:                      69 steps. Energy=    -167.6236596       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.660049564680       -0.441964727055506E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -168.4075040       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6236596 0.78065E-02     -167.6158531 0.79165         -168.4075040   0.951   0.920   2.384  15.938
        Known (#475)                                            Known (#447)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 207_U and 446_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    6.7839999999996792E-003
 Double-ended search iterations= 80 RMS= 0.1487 Dev= 12.95% S= 4.54 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=      0.01
 Energies:
  -165.35826834549289     
 isnewts> transition state is the same as number      311 energy=     -165.3582683455
 tryconnect> Will not repeat search for TS      1 same as TS    311

 tryconnect> 80-iteration DNEB run for minima 478_U and 481_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    7.2569999999991808E-003
 Double-ended search iterations= 80 RMS= 0.1088 Dev= 11.75% S= 3.79 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=      0.01
 Energies:
  -165.55902110024078     

 >>>>>  Path run for ts 336 ...
 path> golden section + pushoff, energy, delta, step:     -165.736278833852       -0.177257733611356        0.199689437999062    
 Plus  side of path:                     114 steps. Energy=    -170.1074940       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.699628146396       -0.140607046155509       -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -168.4802209       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1074940  4.5485         -165.5590211  2.9212         -168.4802209   3.618   2.884   2.184  17.401
        *NEW* (Placed in 555)                                   Known (#418)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 357_U and 521_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7739999999974998E-003
 Double-ended search iterations= 40 RMS= 0.1310 Dev= 0.94% S= 1.04 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=      0.01
 Energies:
  -166.47491492803584     

 >>>>>  Path run for ts 337 ...
 path> golden section + pushoff, energy, delta, step:     -166.494152549180       -0.192376211440433E-01    0.199689437999062    
 Plus  side of path:                     152 steps. Energy=    -169.2302798       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.478048890269       -0.313396223282325E-02   -0.112771741756265    
 Minus side of path:                      77 steps. Energy=    -166.4882813       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2302798  2.7554         -166.4749149 0.13366E-01     -166.4882813   1.931   1.747   2.169  17.518
        Known (#520)                                            Known (#357)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 483_U and 521_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6440000000024213E-003
 Double-ended search iterations= 40 RMS= 0.0360 Dev= 3.57% S= 1.38 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=      0.01
 Energies:
  -167.10225203879440     

 >>>>>  Path run for ts 338 ...
 path> golden section + pushoff, energy, delta, step:     -167.104942247179       -0.269020838484835E-02    0.969850007477131E-01
 Plus  side of path:                      86 steps. Energy=    -167.1452123       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.118431815168       -0.161797763737752E-01   -0.192801067255184    
 Minus side of path:                      89 steps. Energy=    -168.0409554       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1452123 0.42960E-01     -167.1022520 0.93870         -168.0409554   1.346   1.198   2.528  15.033
        Known (#521)                                            Known (#483)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 423_U and 523_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.6800000000003479E-003
 Double-ended search iterations= 40 RMS= 0.0330 Dev= 1.69% S= 1.09 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.46962832308537     

 >>>>>  Path run for ts 339 ...
 path> golden section + pushoff, energy, delta, step:     -167.475888986081       -0.626066299599870E-02    0.115786741005609    
 Plus  side of path:                     137 steps. Energy=    -168.3526631       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.495247445930       -0.256191228441764E-01   -0.199689437999062    
 Minus side of path:                     105 steps. Energy=    -169.9744420       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3526631 0.88303         -167.4696283  2.5048         -169.9744420   2.843   2.275   2.499  15.204
        *NEW* (Placed in 556)                                   Known (#423)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 319_U and 523_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.5950000000006810E-003
 Double-ended search iterations= 60 RMS= 0.1504 Dev= 1.10% S= 3.28 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):          8
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.11079538499214     

 >>>>>  Path run for ts 340 ...
 path> golden section + pushoff, energy, delta, step:     -167.174068755905       -0.632733709124125E-01    0.199689437999062    
 Plus  side of path:                     107 steps. Energy=    -168.4762874       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.116974523776       -0.617913878383547E-02   -0.108898370250869    
 Minus side of path:                     102 steps. Energy=    -169.0775747       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4762874  1.3655         -167.1107954  1.9668         -169.0775747   2.319   1.941   4.129   9.204
        *NEW* (Placed in 557)                                   *NEW* (Placed in 558)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 359_U and 489_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6350000000002751E-003
 Double-ended search iterations= 40 RMS= 0.0579 Dev= 0.56% S= 1.73 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=      0.01
 Energies:
  -167.37636045599476     

 >>>>>  Path run for ts 341 ...
 path> golden section + pushoff, energy, delta, step:     -167.421377169895       -0.450167139002531E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -167.5501305       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.474312132755       -0.979516767604593E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -168.5715331       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5501305 0.17377         -167.3763605  1.1952         -168.5715331   1.744   1.461   4.283   8.871
        Known (#489)                                            *NEW* (Placed in 559)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 428_U and 489_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.6309999999997160E-003
 Double-ended search iterations= 40 RMS= 0.0456 Dev= 4.37% S= 1.29 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=      0.01
 Energies:
  -167.23800304559094     

 >>>>>  Path run for ts 342 ...
 path> golden section + pushoff, energy, delta, step:     -167.347793530434       -0.109790484843387        0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -167.5501305       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.299154736167       -0.611516905755707E-01   -0.190169943756617    
 Minus side of path:                      80 steps. Energy=    -167.8682371       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5501305 0.31213         -167.2380030 0.63023         -167.8682371   1.267   1.055   4.471   8.500
        Known (#489)                                            Known (#428)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 457_U and 490_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    3.6430000000002849E-003
 Double-ended search iterations= 60 RMS= 0.1222 Dev= 2.07% S= 3.29 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -169.68537280542216     

 >>>>>  Path run for ts 343 ...
 path> golden section + pushoff, energy, delta, step:     -169.818564683050       -0.133191877627866        0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -170.9620266       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.755699815752       -0.703270103302600E-01   -0.198684438252295    
 Minus side of path:                      91 steps. Energy=    -170.3617423       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9620266  1.2767         -169.6853728 0.67637         -170.3617423   1.852   1.547   2.358  16.113
        *NEW* (Placed in 560)                                   *NEW* (Placed in 561)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 219_S and 457_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    6.4590000000031011E-003
 Double-ended search iterations= 80 RMS= 0.1750 Dev= 4.69% S= 4.45 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=      0.02
 Energies:
  -167.50335570279989     

 >>>>>  Path run for ts 344 ...
 path> golden section + pushoff, energy, delta, step:     -167.590486795038       -0.871310922380815E-01    0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -168.1085664       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.608697825160       -0.105342122359701       -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -167.7634532       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1085664 0.60521         -167.5033557 0.26010         -167.7634532   1.560   1.329   1.857  20.463
        *NEW* (Placed in 562)                                   *NEW* (Placed in 563)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 563 minima and 344 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    112 steps with     23 missing connections, weight=     141.87    
 decide> The unconnected minima in the chain and their distances are:
   495        1.56   532   532        2.22   399   328        1.62   537   537        1.65   281   400        1.04   539   539        1.74   282   190        2.60   543   543        2.29   503   506        0.75   545   544        2.31   199   510        2.35   343   413        1.44   514   554        2.23   304   446        1.52   476   516        1.60   416   478        0.56   517   555        1.10   518   519        1.59   481   423        1.88   524   524        1.63   319   359        0.82   559   490        2.06   562   562        2.16   177 
 

 tryconnect> 60-iteration DNEB run for minima 495_F and 532_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.6279999999990764E-003
 Double-ended search iterations= 60 RMS= 0.1403 Dev= 8.99% S= 2.87 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.41145546532283     

 >>>>>  Path run for ts 345 ...
 path> golden section + pushoff, energy, delta, step:     -167.474107805403       -0.626523400805752E-01    0.199689437999062    
 Plus  side of path:                     148 steps. Energy=    -171.3595792       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.456389589404       -0.449341240811520E-01   -0.199689437999062    
 Minus side of path:                      83 steps. Energy=    -168.9127750       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3595792  3.9481         -167.4114555  1.5013         -168.9127750   3.269   2.836   2.419  15.706
        *NEW* (Placed in 564)                                   *NEW* (Placed in 565)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 399_U and 532_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    7.3079999999983158E-003
 Double-ended search iterations= 80 RMS= 0.1395 Dev= 6.98% S= 4.72 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -167.65904647298419     
  -167.65051562750037     

 >>>>>  Path run for ts 346 ...
 path> golden section + pushoff, energy, delta, step:     -167.755242287666       -0.961958146816357E-01    0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -168.0098990       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.692513508920       -0.334670359357574E-01   -0.160606461263519    
 Minus side of path:                      94 steps. Energy=    -168.1655699       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0098990 0.35085         -167.6590465 0.50652         -168.1655699   1.369   1.184   3.094  12.281
        *NEW* (Placed in 566)                                   *NEW* (Placed in 567)
 Connection established between members of the U set.

 >>>>>  Path run for ts 347 ...
 path> golden section + pushoff, energy, delta, step:     -167.710707057499       -0.601914299986390E-01    0.199689437999062    
 Plus  side of path:                     129 steps. Energy=    -169.0991802       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.675523525010       -0.250078975092833E-01   -0.176393202259604    
 Minus side of path:                     108 steps. Energy=    -168.5821793       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0991802  1.4487         -167.6505156 0.93166         -168.5821793   2.441   2.016   1.768  21.490
        *NEW* (Placed in 568)                                   *NEW* (Placed in 569)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 328_U and 537_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.8239999999980512E-003
 Double-ended search iterations= 60 RMS= 0.0445 Dev= 5.89% S= 2.25 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=      0.02
 Energies:
  -167.56756597016303     

 >>>>>  Path run for ts 348 ...
 path> golden section + pushoff, energy, delta, step:     -167.598483162519       -0.309171923562701E-01    0.139941349019471    
 Plus  side of path:                      90 steps. Energy=    -167.7364098       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.667459063446       -0.998930932833559E-01   -0.199689437999062    
 Minus side of path:                      95 steps. Energy=    -168.1655699       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7364098 0.16884         -167.5675660 0.59800         -168.1655699   1.261   1.104   1.975  19.242
        *NEW* (Placed in 570)                                   *NEW* (Placed in 571)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 281_U and 537_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.6009999999997433E-003
 Double-ended search iterations= 60 RMS= 0.2567 Dev= 6.94% S= 3.16 time= 0.00
 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=      0.01
 Energies:
  -166.32213913483199     

 >>>>>  Path run for ts 349 ...
 path> golden section + pushoff, energy, delta, step:     -166.439619883677       -0.117480748845395        0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -167.1038891       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.450370343509       -0.128231208676652       -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -167.9250751       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1038891 0.78175         -166.3221391  1.6029         -167.9250751   1.609   1.417   3.460  10.982
        *NEW* (Placed in 572)                                   *NEW* (Placed in 573)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 400_U and 539_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.8689999999992324E-003
 Double-ended search iterations= 40 RMS= 0.0412 Dev= 3.83% S= 1.19 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:
  -167.28932230710515     

 >>>>>  Path run for ts 350 ...
 path> golden section + pushoff, energy, delta, step:     -167.305390951446       -0.160686443406348E-01    0.150849718760798    
 Plus  side of path:                     126 steps. Energy=    -167.9050098       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.332038267726       -0.427159606211660E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -167.5679440       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9050098 0.61569         -167.2893223 0.27862         -167.5679440   1.879   1.570   3.908   9.722
        *NEW* (Placed in 574)                                   Known (#400)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 282_U and 539_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.6200000000015109E-003
 Double-ended search iterations= 60 RMS= 0.1674 Dev= 3.36% S= 3.63 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=      0.02
 Energies:
  -168.66736246394964     

 >>>>>  Path run for ts 351 ...
 path> golden section + pushoff, energy, delta, step:     -168.690362107438       -0.229996434887880E-01    0.167494832018258    
 Plus  side of path:                      64 steps. Energy=    -168.8300511       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.680887569923       -0.135251059729740E-01   -0.133820729751651    
 Minus side of path:                      65 steps. Energy=    -168.7020461       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8300511 0.16269         -168.6673625 0.34684E-01     -168.7020461   0.658   0.618   2.416  15.729
        *NEW* (Placed in 575)                                   *NEW* (Placed in 576)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 190_U and 543_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.1499000000000592E-002
 Double-ended search iterations= 100 RMS= 0.1957 Dev= 23.60% S= 6.18 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=      0.01
 Energies:
  -165.47410298798033     

 >>>>>  Path run for ts 352 ...
 path> golden section + pushoff, energy, delta, step:     -165.500149049780       -0.260460617998035E-01    0.133820729751651    
 Plus  side of path:                     148 steps. Energy=    -166.7513954       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.587205127956       -0.113102139975894       -0.199689437999062    
 Minus side of path:                     101 steps. Energy=    -167.6754150       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7513954  1.2773         -165.4741030  2.2013         -167.6754150   3.197   2.604   2.426  15.664
        *NEW* (Placed in 577)                                   Known (#190)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 503_U and 543_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    7.2549999999971249E-003
 Double-ended search iterations= 80 RMS= 0.2025 Dev= 8.65% S= 4.55 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=      0.01
 Energies:
  -164.68909036862522     
 isnewts> transition state is the same as number      212 energy=     -164.6890903686
 tryconnect> Will not repeat search for TS      1 same as TS    212

 checkpair> Energies of the minima in the pair   506  545 are the same - checking distance ...

 tryconnect> 40-iteration DNEB run for minima 506_U and 545_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7360000000010700E-003
 Double-ended search iterations= 40 RMS= 0.0163 Dev= 0.43% S= 1.17 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=      0.01
 Energies:
  -168.22160536713329     

 >>>>>  Path run for ts 353 ...
 path> golden section + pushoff, energy, delta, step:     -168.222085700669       -0.480333535364252E-03    0.507764049907883E-01
 Plus  side of path:                      62 steps. Energy=    -168.2223396       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.229915430412       -0.831006327868522E-02   -0.163621460512863    
 Minus side of path:                      64 steps. Energy=    -168.2569355       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2223396 0.73423E-03     -168.2216054 0.35330E-01     -168.2569355   0.417   0.415   3.416  11.125
        *NEW* (Placed in 578)                                   Known (#506)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 199_U and 544_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    6.2569999999979586E-003
 Double-ended search iterations= 80 RMS= 0.1513 Dev= 8.00% S= 4.57 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.79402359414271     

 >>>>>  Path run for ts 354 ...
 path> golden section + pushoff, energy, delta, step:     -167.863554882766       -0.695312886235797E-01    0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -168.7476784       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.862250725082       -0.682271309396754E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -168.1567535       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7476784 0.95365         -167.7940236 0.36273         -168.1567535   1.367   1.272   3.501  10.853
        Known (#295)                                            *NEW* (Placed in 579)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 343_U and 510_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    7.4329999999989127E-003
 Double-ended search iterations= 80 RMS= 0.2407 Dev= 7.82% S= 4.95 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.27436262102836     

 >>>>>  Path run for ts 355 ...
 path> golden section + pushoff, energy, delta, step:     -167.313108996404       -0.387463753754957E-01    0.197679438504966    
 Plus  side of path:                      75 steps. Energy=    -167.3754448       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.396637072782       -0.122274451753697       -0.199689437999062    
 Minus side of path:                      89 steps. Energy=    -169.8475007       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3754448 0.10108         -167.2743626  2.5731         -169.8475007   1.409   1.259  28.360   1.340
        *NEW* (Placed in 580)                                   Known (#511)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 413_U and 514_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.6590000000000771E-003
 Double-ended search iterations= 40 RMS= 0.1197 Dev= 5.75% S= 2.12 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=      0.01
 Energies:
  -166.36362757173197     

 >>>>>  Path run for ts 356 ...
 path> golden section + pushoff, energy, delta, step:     -166.537526013728       -0.173898441996386        0.199689437999062    
 Plus  side of path:                     116 steps. Energy=    -168.0003460       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.428726549056       -0.650989773245101E-01   -0.191412191762883    
 Minus side of path:                      97 steps. Energy=    -166.9597671       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0003460  1.6367         -166.3636276 0.59614         -166.9597671   2.184   1.629   4.226   8.993
        *NEW* (Placed in 581)                                   *NEW* (Placed in 582)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 304_U and 554_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    6.6050000000004161E-003
 Double-ended search iterations= 80 RMS= 0.1085 Dev= 6.06% S= 4.62 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -169.32737893500709     
  -168.57032879101186     
 isnewts> transition state is the same as number      333 energy=     -169.3273789350
 tryconnect> Will not repeat search for TS      1 same as TS    333

 >>>>>  Path run for ts 357 ...
 path> golden section + pushoff, energy, delta, step:     -168.640476711097       -0.701479200847075E-01    0.199689437999062    
 Plus  side of path:                      96 steps. Energy=    -169.0934089       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.669477436176       -0.991486451637229E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -169.4433582       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0934089 0.52308         -168.5703288 0.87303         -169.4433582   1.706   1.532   2.401  15.830
        Known (#554)                                            *NEW* (Placed in 583)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 446_U and 476_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.9750000000005059E-003
 Double-ended search iterations= 60 RMS= 0.0508 Dev= 6.28% S= 2.18 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=      0.01
 Energies:
  -165.94772344749225     

 >>>>>  Path run for ts 358 ...
 path> golden section + pushoff, energy, delta, step:     -165.980655387859       -0.329319403662680E-01    0.179645449762776    
 Plus  side of path:                     136 steps. Energy=    -167.9542653       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.974277498889       -0.265540513967153E-01   -0.177014326265680    
 Minus side of path:                      72 steps. Energy=    -166.0754326       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9542653  2.0065         -165.9477234 0.12771         -166.0754326   1.827   1.568   1.618  23.484
        *NEW* (Placed in 584)                                   Known (#446)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 416_U and 516_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    3.5160000000011848E-003
 Double-ended search iterations= 60 RMS= 0.0535 Dev= 2.91% S= 1.89 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=      0.01
 Energies:
  -165.28430127306035     

 >>>>>  Path run for ts 359 ...
 path> golden section + pushoff, energy, delta, step:     -165.320216498407       -0.359152253464572E-01    0.175388202511366    
 Plus  side of path:                      87 steps. Energy=    -165.8049123       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.389136509709       -0.104835236648370       -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -165.9908122       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.8049123 0.52061         -165.2843013 0.70651         -165.9908122   1.761   1.597   1.952  19.464
        Known (#516)                                            Known (#416)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 478_U and 517_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6889999999989413E-003
 Double-ended search iterations= 40 RMS= 0.0046 Dev= 0.98% S= 0.57 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=      0.00
 Energies:
  -167.73995603185932     

 >>>>>  Path run for ts 360 ...
 path> golden section + pushoff, energy, delta, step:     -167.810290624826       -0.703345929664181E-01    0.199689437999062    
 Plus  side of path:                      64 steps. Energy=    -167.9140069       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.755133714253       -0.151776823934995E-01   -0.152475842510780    
 Minus side of path:                      60 steps. Energy=    -167.7633832       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9140069 0.17405         -167.7399560 0.23427E-01     -167.7633832   0.566   0.558   4.303   8.831
        Known (#517)                                            Known (#478)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 518_U and 555_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.9509999999982597E-003
 Double-ended search iterations= 40 RMS= 0.0338 Dev= 1.57% S= 1.17 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=      0.00
 Energies:
  -168.17086178962100     

 >>>>>  Path run for ts 361 ...
 path> golden section + pushoff, energy, delta, step:     -168.300462452206       -0.129600662585290        0.199689437999062    
 Plus  side of path:                      60 steps. Energy=    -170.1074940       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.295284256368       -0.124422466747120       -0.199689437999062    
 Minus side of path:                      58 steps. Energy=    -168.6783450       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1074940  1.9366         -168.1708618 0.50748         -168.6783450   1.150   1.103  30.480   1.247
        Known (#555)                                            Known (#518)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 481_U and 519_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    4.0630000000021482E-003
 Double-ended search iterations= 60 RMS= 0.0511 Dev= 2.91% S= 2.54 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.87326461301771     

 >>>>>  Path run for ts 362 ...
 path> golden section + pushoff, energy, delta, step:     -167.919204133580       -0.459395205624560E-01    0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -168.6783450       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.878173261362       -0.490864834429772E-02   -0.102009999488425    
 Minus side of path:                     104 steps. Energy=    -169.2075984       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6783450 0.80508         -167.8732646  1.3343         -169.2075984   2.014   1.774   2.267  16.765
        Known (#518)                                            *NEW* (Placed in 585)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 423_U and 524_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.6649999999980309E-003
 Double-ended search iterations= 60 RMS= 0.0929 Dev= 7.68% S= 2.78 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.75048678956759     

 >>>>>  Path run for ts 363 ...
 path> golden section + pushoff, energy, delta, step:     -167.864408197505       -0.113921407937369        0.199689437999062    
 Plus  side of path:                      78 steps. Energy=    -168.5274867       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.801912344795       -0.514255552278087E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -168.3296832       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5274867 0.77700         -167.7504868 0.57920         -168.3296832   1.300   1.207   3.105  12.238
        *NEW* (Placed in 586)                                   *NEW* (Placed in 587)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 319_U and 524_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.5899999999990939E-003
 Double-ended search iterations= 60 RMS= 0.0696 Dev= 6.61% S= 2.32 time= 0.00
 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=      0.03
 Energies:
  -167.11079538499501     
 isnewts> transition state is the same as number      340 energy=     -167.1107953850
 tryconnect> Will not repeat search for TS      1 same as TS    340

 tryconnect> 40-iteration DNEB run for minima 359_U and 559_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6309999999997160E-003
 Double-ended search iterations= 40 RMS= 0.0183 Dev= 2.01% S= 0.96 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:
  -168.48449276669535     

 >>>>>  Path run for ts 364 ...
 path> golden section + pushoff, energy, delta, step:     -168.540772560528       -0.562797938324309E-01    0.199689437999062    
 Plus  side of path:                      60 steps. Energy=    -168.5715331       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.520607288194       -0.361145214986607E-01   -0.167494832018258    
 Minus side of path:                      76 steps. Energy=    -168.5612259       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5715331 0.87040E-01     -168.4844928 0.76733E-01     -168.5612259   0.577   0.554   5.519   6.885
        Known (#559)                                            *NEW* (Placed in 588)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 490_U and 562_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    7.2779999999994516E-003
 Double-ended search iterations= 80 RMS= 0.1068 Dev= 5.19% S= 3.58 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.98367800591592     

 >>>>>  Path run for ts 365 ...
 path> golden section + pushoff, energy, delta, step:     -167.997773229583       -0.140952236671126E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -168.1085664       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.989475877936       -0.579787201999693E-02   -0.156111965755337    
 Minus side of path:                     103 steps. Energy=    -170.9620266       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1085664 0.12489         -167.9836780  2.9783         -170.9620266   2.067   1.761   2.191  17.345
        Known (#562)                                            *NEW* (Placed in 589)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 177_S and 562_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    7.7029999999993493E-003
 Double-ended search iterations= 80 RMS= 0.1080 Dev= 14.11% S= 3.28 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -166.86022220666030     
  -167.38834064027196     
 isnewts> transition state is the same as number      295 energy=     -166.8602222067
 tryconnect> Will not repeat search for TS      1 same as TS    295

 >>>>>  Path run for ts 366 ...
 path> golden section + pushoff, energy, delta, step:     -167.392426595027       -0.408595475465745E-02    0.927277534986836E-01
 Plus  side of path:                      72 steps. Energy=    -167.4141818       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.436221812903       -0.478811726313211E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -168.1085664       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4141818 0.25841E-01     -167.3883406 0.72023         -168.1085664   1.272   1.200   1.672  22.728
        *NEW* (Placed in 590)                                   Known (#562)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 590 minima and 366 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    126 steps with     20 missing connections, weight=     124.43    
 decide> The unconnected minima in the chain and their distances are:
   495        0.96   565   565        2.39   399   328        1.88   572   573        1.45   463   574        1.90   282   577        2.58   543   542        2.38   503   578        0.41   545   544        1.71   579   295        1.57   199   510        2.37   201   346        1.62   514   583        1.91   304   584        1.36   476   585        1.45   481   423        1.68   587   587        1.87   319   359        0.42   588   490        1.51   589   590        2.18   177 
 

 tryconnect> 40-iteration DNEB run for minima 495_F and 565_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    2.0230000000012183E-003
 Double-ended search iterations= 40 RMS= 0.0617 Dev= 2.97% S= 1.08 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=      0.01
 Energies:
  -168.22704483890936     

 >>>>>  Path run for ts 367 ...
 path> golden section + pushoff, energy, delta, step:     -168.251120298275       -0.240754593653492E-01    0.199689437999062    
 Plus  side of path:                      75 steps. Energy=    -168.9127750       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.232707222823       -0.566238391346019E-02   -0.113155617500808    
 Minus side of path:                      71 steps. Energy=    -168.2361214       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9127750 0.68573         -168.2270448 0.90765E-02     -168.2361214   0.984   0.955   3.864   9.834
        Known (#565)                                            Known (#495)
 Unconnected minimum 565 found its way to F set.

 tryconnect> 80-iteration DNEB run for minima 399_U and 565_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    6.5819999999980894E-003
 Double-ended search iterations= 80 RMS= 0.2400 Dev= 10.53% S= 6.58 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -166.01737454884130     
  -167.10279778281404     

 >>>>>  Path run for ts 368 ...
 path> golden section + pushoff, energy, delta, step:     -166.139876012701       -0.122501463860118        0.199689437999062    
 Plus  side of path:                     123 steps. Energy=    -168.0098990       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.130882227587       -0.113507678745606       -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -168.3285530       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0098990  1.9925         -166.0173745  2.3112         -168.3285530   2.613   2.154   2.046  18.574
        Known (#566)                                            *NEW* (Placed in 591)
 Connection established between members of the U set.

 >>>>>  Path run for ts 369 ...
 path> golden section + pushoff, energy, delta, step:     -167.122630283003       -0.198325001886701E-01    0.148839719264668    
 Plus  side of path:                     136 steps. Energy=    -169.7818135       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.170986360363       -0.681885775486819E-01   -0.199689437999062    
 Minus side of path:                      97 steps. Energy=    -169.6966121       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7818135  2.6790         -167.1027978  2.5938         -169.6966121   3.104   1.763   1.321  28.771
        *NEW* (Placed in 592)                                   *NEW* (Placed in 593)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 328_U and 572_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.4420000000009452E-003
 Double-ended search iterations= 60 RMS= 0.0379 Dev= 8.32% S= 2.74 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=      0.02
 Energies:
  -166.78166681589710     

 >>>>>  Path run for ts 370 ...
 path> golden section + pushoff, energy, delta, step:     -166.807369841274       -0.257030253769983E-01    0.199689437999062    
 Plus  side of path:                     146 steps. Energy=    -168.0554836       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.798322630510       -0.166558146126476E-01   -0.195669439010441    
 Minus side of path:                      93 steps. Energy=    -167.9137967       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0554836  1.2738         -166.7816668  1.1321         -167.9137967   2.254   1.669   2.722  13.958
        Known (#371)                                            *NEW* (Placed in 594)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 463_U and 573_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7689999999994654E-003
 Double-ended search iterations= 40 RMS= 0.0790 Dev= 0.84% S= 1.83 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.71783693096330     

 >>>>>  Path run for ts 371 ...
 path> golden section + pushoff, energy, delta, step:     -168.734980489170       -0.171435582067545E-01    0.194043315259979    
 Plus  side of path:                     101 steps. Energy=    -169.4085540       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.743531160638       -0.256942296742579E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -169.9122514       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4085540 0.69072         -168.7178369  1.1944         -169.9122514   2.117   1.804   2.895  13.124
        *NEW* (Placed in 595)                                   *NEW* (Placed in 596)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 282_U and 574_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.6820000000012953E-003
 Double-ended search iterations= 60 RMS= 0.0617 Dev= 6.02% S= 2.86 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):          3
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -168.34664931987959     
  -167.72014539570537     

 >>>>>  Path run for ts 372 ...
 path> golden section + pushoff, energy, delta, step:     -168.390827908058       -0.441785881785961E-01    0.150465843014436    
 Plus  side of path:                      65 steps. Energy=    -168.4314308       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.447402328181       -0.100753008301382       -0.199689437999062    
 Minus side of path:                      82 steps. Energy=    -169.0586924       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4314308 0.84781E-01     -168.3466493 0.71204         -169.0586924   1.170   1.109   3.626  10.479
        *NEW* (Placed in 597)                                   *NEW* (Placed in 598)
 Connection established between members of the U set.

 >>>>>  Path run for ts 373 ...
 path> golden section + pushoff, energy, delta, step:     -167.726707515858       -0.656212015221058E-02    0.105262247006311    
 Plus  side of path:                      96 steps. Energy=    -167.9050098       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.767017426847       -0.468720311415893E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -168.1877473       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9050098 0.18486         -167.7201454 0.46760         -168.1877473   1.256   1.144   4.606   8.250
        Known (#574)                                            *NEW* (Placed in 599)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 543_U and 577_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.0830000000002116E-002
 Double-ended search iterations= 100 RMS= 0.1441 Dev= 5.12% S= 5.64 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.43295933953905     

 >>>>>  Path run for ts 374 ...
 path> golden section + pushoff, energy, delta, step:     -167.455314172920       -0.223548333808594E-01    0.154485842005785    
 Plus  side of path:                      88 steps. Energy=    -167.6133430       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.517623285028       -0.846639454888134E-01   -0.199689437999062    
 Minus side of path:                      99 steps. Energy=    -168.2917839       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6133430 0.18038         -167.4329593 0.85882         -168.2917839   1.676   1.423   1.959  19.395
        *NEW* (Placed in 600)                                   *NEW* (Placed in 601)
 Minima rack redimentioned to hold 1200 minima.
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 503_U and 542_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    6.3689999999994029E-003
 Double-ended search iterations= 80 RMS= 0.3912 Dev= 15.88% S= 4.66 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -167.37178731778764     

 >>>>>  Path run for ts 375 ...
 path> golden section + pushoff, energy, delta, step:     -167.394387017120       -0.225996993321758E-01    0.181655449258905    
 Plus  side of path:                      72 steps. Energy=    -167.4513066       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.380020934912       -0.823361712471637E-02   -0.124538483761348    
 Minus side of path:                      89 steps. Energy=    -167.6754821       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4513066 0.79519E-01     -167.3717873 0.30369         -167.6754821   0.928   0.842   2.249  16.899
        *NEW* (Placed in 602)                                   *NEW* (Placed in 603)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 545_U and 578_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7050000000011778E-003
 Double-ended search iterations= 40 RMS= 0.0020 Dev= 0.18% S= 0.42 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.00
 Energies:
  -168.22160536713005     
 isnewts> transition state is the same as number      353 energy=     -168.2216053671
 tryconnect> Will not repeat search for TS      1 same as TS    353

 tryconnect> 60-iteration DNEB run for minima 544_U and 579_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.6010000000032960E-003
 Double-ended search iterations= 60 RMS= 0.1141 Dev= 10.69% S= 2.71 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.95118391684602     

 >>>>>  Path run for ts 376 ...
 path> golden section + pushoff, energy, delta, step:     -167.965557296494       -0.143733796480490E-01    0.147597471259659    
 Plus  side of path:                     104 steps. Energy=    -168.4052380       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.997414550983       -0.462306341374017E-01   -0.199689437999062    
 Minus side of path:                      83 steps. Energy=    -168.5257658       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4052380 0.45405         -167.9511839 0.57458         -168.5257658   1.428   1.175   2.102  18.075
        *NEW* (Placed in 604)                                   *NEW* (Placed in 605)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 199_U and 295_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    3.5849999999975068E-003
 Double-ended search iterations= 60 RMS= 0.0353 Dev= 1.94% S= 1.93 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=      0.01
 Energies:
  -166.02035253832696     

 >>>>>  Path run for ts 377 ...
 path> golden section + pushoff, energy, delta, step:     -166.096178342949       -0.758258046216156E-01    0.199689437999062    
 Plus  side of path:                      87 steps. Energy=    -168.7476784       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.057530295504       -0.371777571768632E-01   -0.196674438757985    
 Minus side of path:                      74 steps. Energy=    -166.2827548       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7476784  2.7273         -166.0203525 0.26240         -166.2827548   1.828   1.568   2.181  17.422
        Known (#295)                                            Known (#199)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 201_U and 510_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    6.9069999999982201E-003
 Double-ended search iterations= 80 RMS= 0.4989 Dev= 4.63% S= 4.74 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -166.76767406385216     
  -167.88768968373273     

 >>>>>  Path run for ts 378 ...
 path> golden section + pushoff, energy, delta, step:     -166.868704176958       -0.101030113106304        0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -168.1469992       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.951716688799       -0.184042624946386       -0.199689437999062    
 Minus side of path:                      60 steps. Energy=    -167.7423546       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1469992  1.3793         -166.7676741 0.97468         -167.7423546   1.714   1.556   7.742   4.908
        *NEW* (Placed in 606)                                   Known (#201)
 Connection established between members of the U set.

 >>>>>  Path run for ts 379 ...
 path> golden section + pushoff, energy, delta, step:     -167.893677816163       -0.598813243001928E-02    0.151854718507779    
 Plus  side of path:                      87 steps. Energy=    -169.8475007       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.891574118977       -0.388443524423110E-02   -0.124301235503106    
 Minus side of path:                      72 steps. Energy=    -167.9060563       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8475007  1.9598         -167.8876897 0.18367E-01     -167.9060563   1.405   1.324   3.199  11.877
        Known (#511)                                            *NEW* (Placed in 607)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 346_U and 514_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.7720000000014409E-003
 Double-ended search iterations= 60 RMS= 0.1551 Dev= 6.06% S= 2.95 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.49120250516691     

 >>>>>  Path run for ts 380 ...
 path> golden section + pushoff, energy, delta, step:     -166.599384421723       -0.108181916555992        0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -166.9374236       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.557115533583       -0.659130284157925E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -166.8637189       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9374236 0.44622         -166.4912025 0.37252         -166.8637189   1.248   1.139   3.752  10.127
        *NEW* (Placed in 608)                                   *NEW* (Placed in 609)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 304_U and 583_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.5949999999971283E-003
 Double-ended search iterations= 60 RMS= 0.1719 Dev= 5.43% S= 3.26 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -169.54196660128679     

 >>>>>  Path run for ts 381 ...
 path> golden section + pushoff, energy, delta, step:     -169.568420155331       -0.264535540441955E-01    0.186917696256173    
 Plus  side of path:                      82 steps. Energy=    -169.8154435       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.558654788113       -0.166881868262010E-01   -0.144966347757801    
 Minus side of path:                      75 steps. Energy=    -169.5861064       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8154435 0.27348         -169.5419666 0.44140E-01     -169.5861064   1.231   1.176   2.623  14.489
        Known (#304)                                            *NEW* (Placed in 610)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 476_U and 584_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.7129999999987433E-003
 Double-ended search iterations= 40 RMS= 0.0953 Dev= 1.87% S= 1.74 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=      0.01
 Energies:
  -167.30873250341571     

 >>>>>  Path run for ts 382 ...
 path> golden section + pushoff, energy, delta, step:     -167.339044078285       -0.303115748696996E-01    0.199689437999062    
 Plus  side of path:                     110 steps. Energy=    -167.9542653       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.326785703006       -0.180531995901845E-01   -0.199689437999062    
 Minus side of path:                     182 steps. Energy=    -170.3617423       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9542653 0.64553         -167.3087325  3.0530         -170.3617423   3.460   2.764   1.777  21.386
        Known (#584)                                            *NEW* (Placed in 611)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 481_U and 585_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.9649999999984402E-003
 Double-ended search iterations= 40 RMS= 0.0737 Dev= 2.68% S= 1.77 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=      0.01
 Energies:
  -167.74415541981557     

 >>>>>  Path run for ts 383 ...
 path> golden section + pushoff, energy, delta, step:     -167.777931609538       -0.337761897225164E-01    0.185912696509059    
 Plus  side of path:                     104 steps. Energy=    -169.2075984       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.774070068673       -0.299146488577549E-01   -0.161611461010500    
 Minus side of path:                      67 steps. Energy=    -167.8927037       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2075984  1.4634         -167.7441554 0.14855         -167.8927037   1.509   1.386   4.671   8.135
        Known (#585)                                            *NEW* (Placed in 612)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 423_U and 587_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    4.3100000000002581E-003
 Double-ended search iterations= 60 RMS= 0.0467 Dev= 2.25% S= 2.41 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.11236807974089     

 >>>>>  Path run for ts 384 ...
 path> golden section + pushoff, energy, delta, step:     -168.152476245030       -0.401081652893822E-01    0.199068313996838    
 Plus  side of path:                      73 steps. Energy=    -168.3296832       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.139463690732       -0.270956109912390E-01   -0.183902697011805    
 Minus side of path:                      90 steps. Energy=    -168.4745068       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3296832 0.21732         -168.1123681 0.36214         -168.4745068   1.138   0.958   2.178  17.450
        Known (#587)                                            *NEW* (Placed in 613)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 319_U and 587_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    3.6449999999987881E-003
 Double-ended search iterations= 60 RMS= 0.0892 Dev= 9.00% S= 3.33 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=      0.01
 Energies:
  -165.94050361529563     

 >>>>>  Path run for ts 385 ...
 path> golden section + pushoff, energy, delta, step:     -165.999400600054       -0.588969847588316E-01    0.199689437999062    
 Plus  side of path:                      99 steps. Energy=    -167.8161651       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.941070654879       -0.567039583415863E-03   -0.426457862370578E-01
 Minus side of path:                      74 steps. Energy=    -165.9412778       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8161651  1.8757         -165.9405036 0.77420E-03     -165.9412778   1.163   1.146   3.495  10.872
        Known (#486)                                            *NEW* (Placed in 614)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 359_U and 588_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6890000000024941E-003
 Double-ended search iterations= 40 RMS= 0.0042 Dev= 2.16% S= 0.44 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=      0.01
 Energies:
  -168.55909484040325     

 >>>>>  Path run for ts 386 ...
 path> golden section + pushoff, energy, delta, step:     -168.560451479350       -0.135663894661775E-02    0.643158982405538E-01
 Plus  side of path:                      68 steps. Energy=    -168.5612259       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.591855753465       -0.327609130621909E-01   -0.199689437999062    
 Minus side of path:                      72 steps. Energy=    -168.6558458       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5612259 0.21310E-02     -168.5590948 0.96751E-01     -168.6558458   0.430   0.423   3.210  11.837
        Known (#588)                                            Known (#359)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 490_U and 589_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    3.6670000000000869E-003
 Double-ended search iterations= 60 RMS= 0.1272 Dev= 13.89% S= 2.64 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -169.52179564807875     
  -169.68537280542154     

 >>>>>  Path run for ts 387 ...
 path> golden section + pushoff, energy, delta, step:     -169.536292134435       -0.144964863567054E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -169.7624196       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.528669810267       -0.687416218858061E-02   -0.162232585020776    
 Minus side of path:                      91 steps. Energy=    -169.8446588       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7624196 0.24062         -169.5217956 0.32286         -169.8446588   1.613   1.469   2.662  14.275
        *NEW* (Placed in 615)                                   *NEW* (Placed in 616)
 Connection established between members of the U set.

 >>>>>  Path run for ts 388 ...
 path> golden section + pushoff, energy, delta, step:     -169.818588935925       -0.133216130503456        0.199689437999062    
 Plus  side of path:                      64 steps. Energy=    -170.9620266       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.755659609486       -0.702868040642954E-01   -0.198684438252295    
 Minus side of path:                      92 steps. Energy=    -170.3617423       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9620266  1.2767         -169.6853728 0.67637         -170.3617423   1.852   1.547   2.359  16.108
        Known (#589)                                            *NEW* (Placed in 617)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 177_S and 590_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    9.4020000000014647E-003
 Double-ended search iterations= 80 RMS= 0.0835 Dev= 11.34% S= 3.70 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=      0.01
 Energies:
  -166.86022220666669     
 isnewts> transition state is the same as number      295 energy=     -166.8602222067
 tryconnect> Will not repeat search for TS      1 same as TS    295
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 617 minima and 388 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    134 steps with     20 missing connections, weight=     116.97    
 decide> The unconnected minima in the chain and their distances are:
   565        2.28   591   566        1.48   399   328        1.58   594   372        1.79   329   599        1.53   282   435        1.47   601   600        2.71   237   238        0.74   503   578        1.88   605   605        1.03   579   607        2.29   343   413        1.10   609   609        0.84   514   583        2.12   610   446        1.89   516   612        1.08   481   423        1.74   614   614        0.90   319   490        1.78   617   563        2.23   177 
 

 tryconnect> 80-iteration DNEB run for minima 565_F and 591_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    6.4810000000008472E-003
 Double-ended search iterations= 80 RMS= 0.1496 Dev= 13.62% S= 3.88 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -169.81933713216944     

 >>>>>  Path run for ts 389 ...
 path> golden section + pushoff, energy, delta, step:     -169.879464538413       -0.601274062433674E-01    0.199689437999062    
 Plus  side of path:                      67 steps. Energy=    -170.0185232       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.823253562630       -0.391643046091872E-02   -0.819660112420531E-01
 Minus side of path:                      97 steps. Energy=    -171.0186784       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0185232 0.19919         -169.8193371  1.1993         -171.0186784   1.564   1.345  11.134   3.413
        *NEW* (Placed in 618)                                   *NEW* (Placed in 619)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 399_U and 566_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.9379999999991071E-003
 Double-ended search iterations= 40 RMS= 0.0849 Dev= 18.30% S= 2.27 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):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -166.27833594042363     

 >>>>>  Path run for ts 390 ...
 path> golden section + pushoff, energy, delta, step:     -166.393182925512       -0.114846985088718        0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -166.5713231       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.367544739591       -0.892087991677215E-01   -0.185912696509059    
 Minus side of path:                      66 steps. Energy=    -166.7517179       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.5713231 0.29299         -166.2783359 0.47338         -166.7517179   1.031   0.981   2.195  17.313
        *NEW* (Placed in 620)                                   *NEW* (Placed in 621)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 328_U and 594_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.2599999999985982E-003
 Double-ended search iterations= 60 RMS= 0.0452 Dev= 9.73% S= 2.22 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -169.27380202873573     

 >>>>>  Path run for ts 391 ...
 path> golden section + pushoff, energy, delta, step:     -169.362162921267       -0.883608925315116E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -169.5192313       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.304538017916       -0.307359891803287E-01   -0.199689437999062    
 Minus side of path:                      64 steps. Energy=    -169.3301998       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5192313 0.24543         -169.2738020 0.56398E-01     -169.3301998   0.800   0.760   3.130  12.140
        *NEW* (Placed in 622)                                   *NEW* (Placed in 623)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 329_U and 372_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.6440000000013129E-003
 Double-ended search iterations= 60 RMS= 0.1750 Dev= 9.95% S= 2.97 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -165.12378595971987     
 isnewts> transition state is the same as number      322 energy=     -165.1237859597
 tryconnect> Will not repeat search for TS      1 same as TS    322

 tryconnect> 60-iteration DNEB run for minima 282_U and 599_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    4.4109999999975003E-003
 Double-ended search iterations= 60 RMS= 0.0689 Dev= 7.19% S= 2.49 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=      0.01
 Energies:
  -166.85084162537774     

 >>>>>  Path run for ts 392 ...
 path> golden section + pushoff, energy, delta, step:     -166.874662372621       -0.238207472429224E-01    0.197442190247286    
 Plus  side of path:                      89 steps. Energy=    -168.5154310       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.863636148551       -0.127945231734543E-01   -0.163000336510077    
 Minus side of path:                      73 steps. Energy=    -166.9016940       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5154310  1.6646         -166.8508416 0.50852E-01     -166.9016940   1.352   1.211   1.620  23.463
        *NEW* (Placed in 624)                                   *NEW* (Placed in 625)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 435_U and 601_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.7389999999970485E-003
 Double-ended search iterations= 40 RMS= 0.2256 Dev= 21.74% S= 2.71 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=      0.02
 Energies:
  -168.01725599284342     

 >>>>>  Path run for ts 393 ...
 path> golden section + pushoff, energy, delta, step:     -168.084919441814       -0.676634489701371E-01    0.199689437999062    
 Plus  side of path:                     197 steps. Energy=    -169.5127602       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.054453906379       -0.371979135354081E-01   -0.155344214266036    
 Minus side of path:                      65 steps. Energy=    -168.1103761       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5127602  1.4955         -168.0172560 0.93120E-01     -168.1103761   2.394   2.169   1.949  19.500
        *NEW* (Placed in 626)                                   Known (#435)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 237_U and 600_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.1639999999999873E-002
 Double-ended search iterations= 100 RMS= 0.2872 Dev= 12.49% S= 6.99 time= 0.01
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -168.66273980824417     
  -167.71262124008422     

 >>>>>  Path run for ts 394 ...
 path> golden section + pushoff, energy, delta, step:     -168.686682539804       -0.239427315600551E-01    0.163621460512863    
 Plus  side of path:                      81 steps. Energy=    -168.8735273       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.687701074987       -0.249612667423946E-01   -0.162616460765319    
 Minus side of path:                      69 steps. Energy=    -168.7048805       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8735273 0.21079         -168.6627398 0.42141E-01     -168.7048805   0.866   0.829   4.408   8.620
        *NEW* (Placed in 627)                                   *NEW* (Placed in 628)
 Connection established between members of the U set.

 >>>>>  Path run for ts 395 ...
 path> golden section + pushoff, energy, delta, step:     -167.716865535653       -0.424429556898076E-02    0.999999999893524E-01
 Plus  side of path:                     131 steps. Energy=    -168.4001566       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.737909822814       -0.252885827300702E-01   -0.199689437999062    
 Minus side of path:                      99 steps. Energy=    -168.1527442       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4001566 0.68754         -167.7126212 0.44012         -168.1527442   2.148   1.528   2.072  18.340
        *NEW* (Placed in 629)                                   *NEW* (Placed in 630)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 238_U and 503_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.8190000000011253E-003
 Double-ended search iterations= 40 RMS= 0.0828 Dev= 11.29% S= 1.05 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=      0.01
 Energies:
  -165.90389827206877     

 >>>>>  Path run for ts 396 ...
 path> golden section + pushoff, energy, delta, step:     -165.904954553311       -0.105628124197210E-02    0.574275274825238E-01
 Plus  side of path:                      54 steps. Energy=    -165.9056228       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.964353317146       -0.604550450773900E-01   -0.199689437999062    
 Minus side of path:                      56 steps. Energy=    -166.5197368       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.9056228 0.17245E-02     -165.9038983 0.61584         -166.5197368   0.608   0.594  14.902   2.550
        Known (#503)                                            *NEW* (Placed in 631)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 578_U and 605_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.5409999999984620E-003
 Double-ended search iterations= 60 RMS= 0.1792 Dev= 6.72% S= 3.20 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=      0.01
 Energies:
  -167.71297067867286     

 >>>>>  Path run for ts 397 ...
 path> golden section + pushoff, energy, delta, step:     -167.846209177318       -0.133238498644772        0.199689437999062    
 Plus  side of path:                      93 steps. Energy=    -169.2171781       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.811245420481       -0.982747418076997E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -168.0237352       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2171781  1.5042         -167.7129707 0.31076         -168.0237352   1.421   1.282   2.103  18.067
        *NEW* (Placed in 632)                                   *NEW* (Placed in 633)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 579_U and 605_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7049999999976251E-003
 Double-ended search iterations= 40 RMS= 0.0668 Dev= 4.95% 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=      0.01
 Energies:
  -167.97598801378629     

 >>>>>  Path run for ts 398 ...
 path> golden section + pushoff, energy, delta, step:     -168.007397951490       -0.314099377035575E-01    0.199689437999062    
 Plus  side of path:                     100 steps. Energy=    -168.4052380       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.018452830655       -0.424648168689998E-01   -0.199689437999062    
 Minus side of path:                      71 steps. Energy=    -168.1567535       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4052380 0.42925         -167.9759880 0.18077         -168.1567535   1.301   1.113   4.397   8.643
        Known (#604)                                            Known (#579)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 343_U and 607_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    6.8009999999993909E-003
 Double-ended search iterations= 80 RMS= 0.1559 Dev= 11.78% S= 4.30 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         11
 Converged to TS (number of iterations):         25
 DNEB run yielded 2 true transition state(s) time=      0.14
 Energies:
  -167.96741742796550     
  -167.77872852272498     

 >>>>>  Path run for ts 399 ...
 path> golden section + pushoff, energy, delta, step:     -168.053597976354       -0.861805483883700E-01    0.199689437999062    
 Plus  side of path:                     125 steps. Energy=    -170.7752430       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.996657845869       -0.292404179035941E-01   -0.170509831260592    
 Minus side of path:                      94 steps. Energy=    -168.7925469       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7752430  2.8078         -167.9674174 0.82513         -168.7925469   2.529   2.015   1.976  19.226
        *NEW* (Placed in 634)                                   *NEW* (Placed in 635)
 Connection established between members of the U set.

 >>>>>  Path run for ts 400 ...
 path> golden section + pushoff, energy, delta, step:     -167.859077955327       -0.803494326025032E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -169.5960505       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.843963754198       -0.652352314731957E-01   -0.199689437999062    
 Minus side of path:                      96 steps. Energy=    -168.5162018       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.5960505  1.8173         -167.7787285 0.73747         -168.5162018   2.521   2.050   2.107  18.032
        *NEW* (Placed in 636)                                   *NEW* (Placed in 637)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 413_U and 609_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.7700000000004934E-003
 Double-ended search iterations= 40 RMS= 0.3642 Dev= 15.43% S= 1.95 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=      0.01
 Energies:
  -166.36362757173274     
 isnewts> transition state is the same as number      356 energy=     -166.3636275717
 tryconnect> Will not repeat search for TS      1 same as TS    356

 tryconnect> 40-iteration DNEB run for minima 514_U and 609_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    2.0360000000003708E-003
 Double-ended search iterations= 40 RMS= 0.0679 Dev= 1.31% S= 0.89 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:
  -166.26012540103036     
 TS rack redimentioned to hold 800 ts.

 >>>>>  Path run for ts 401 ...
 path> golden section + pushoff, energy, delta, step:     -166.369659827788       -0.109534426758046        0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -166.8637189       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.281118107455       -0.209927064244084E-01   -0.155728090010794    
 Minus side of path:                      64 steps. Energy=    -166.3604921       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8637189 0.60359         -166.2601254 0.10037         -166.3604921   0.870   0.838   2.775  13.692
        Known (#609)                                            Known (#514)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 583_U and 610_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    7.0850000000000080E-003
 Double-ended search iterations= 80 RMS= 0.1266 Dev= 11.47% S= 4.05 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=      0.01
 Energies:
  -169.32737893500794     
 isnewts> transition state is the same as number      333 energy=     -169.3273789350
 tryconnect> Will not repeat search for TS      1 same as TS    333

 tryconnect> 60-iteration DNEB run for minima 446_U and 516_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.6450000000023408E-003
 Double-ended search iterations= 60 RMS= 0.2732 Dev= 2.24% S= 4.22 time= 0.00
 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=      0.01
 Energies:
  -166.23813490929038     

 >>>>>  Path run for ts 402 ...
 path> golden section + pushoff, energy, delta, step:     -166.258502080658       -0.203671713672975E-01    0.164005336257621    
 Plus  side of path:                      74 steps. Energy=    -166.4707922       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.265485158069       -0.273502487786743E-01   -0.194043315259979    
 Minus side of path:                      97 steps. Energy=    -168.4955911       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.4707922 0.23266         -166.2381349  2.2575         -168.4955911   1.715   1.484  11.054   3.438
        *NEW* (Placed in 638)                                   *NEW* (Placed in 639)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 481_U and 612_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    2.0389999999999020E-003
 Double-ended search iterations= 40 RMS= 0.0845 Dev= 2.96% S= 1.27 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=      0.01
 Energies:
  -167.74415541981466     
 isnewts> transition state is the same as number      383 energy=     -167.7441554198
 tryconnect> Will not repeat search for TS      1 same as TS    383

 tryconnect> 60-iteration DNEB run for minima 423_U and 614_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    5.2099999999981605E-003
 Double-ended search iterations= 60 RMS= 0.0676 Dev= 16.38% S= 2.54 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.42676137785810     

 >>>>>  Path run for ts 403 ...
 path> golden section + pushoff, energy, delta, step:     -167.495320863565       -0.685594857065155E-01    0.199689437999062    
 Plus  side of path:                     108 steps. Energy=    -169.7646215       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.506601121016       -0.798397431575495E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -167.8114079       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7646215  2.3379         -167.4267614 0.38465         -167.8114079   1.989   1.711   2.453  15.494
        Known (#525)                                            *NEW* (Placed in 640)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 319_U and 614_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7879999999976803E-003
 Double-ended search iterations= 40 RMS= 0.0240 Dev= 2.43% S= 1.05 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=      0.01
 Energies:
  -165.21244330528492     

 >>>>>  Path run for ts 404 ...
 path> golden section + pushoff, energy, delta, step:     -165.226982966233       -0.145396609477473E-01    0.164626460260192    
 Plus  side of path:                      94 steps. Energy=    -165.9412778       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.216460134019       -0.401682873422260E-02   -0.106267246753425    
 Minus side of path:                      82 steps. Energy=    -165.2456812       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -165.9412778 0.72883         -165.2124433 0.33238E-01     -165.2456812   1.106   0.905   4.387   8.662
        Known (#614)                                            Known (#319)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 490_U and 617_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.3350000000010880E-003
 Double-ended search iterations= 60 RMS= 0.1500 Dev= 19.63% S= 3.30 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=      0.03
 Energies:
  -169.78147611419226     

 >>>>>  Path run for ts 405 ...
 path> golden section + pushoff, energy, delta, step:     -169.782749253347       -0.127313915518812E-02    0.609170232407807E-01
 Plus  side of path:                      57 steps. Energy=    -169.7830264       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.810425072859       -0.289489586663763E-01   -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -170.3617423       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7830264 0.15503E-02     -169.7814761 0.58027         -170.3617423   0.986   0.979   2.901  13.099
        *NEW* (Placed in 641)                                   Known (#561)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 177_S and 563_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    8.9780000000025950E-003
 Double-ended search iterations= 80 RMS= 0.1102 Dev= 12.82% S= 3.44 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=      0.01
 Energies:
  -166.86022220665950     
 isnewts> transition state is the same as number      295 energy=     -166.8602222067
 tryconnect> Will not repeat search for TS      1 same as TS    295
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 641 minima and 405 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    142 steps with     19 missing connections, weight=     121.44    
 decide> The unconnected minima in the chain and their distances are:
   565        2.49   621   621        0.68   399   328        1.76   462   462        1.88   463   599        1.44   625   625        0.54   282   376        2.38   333   147        2.34   631   578        0.41   545   544        1.42   605   607        2.30   202   413        1.53   608   583        1.78   553   553        1.40   304   584        1.95   477   612        1.08   481   423        1.98   487   490        1.13   641   561        2.56   177 
 

 tryconnect> 80-iteration DNEB run for minima 565_F and 621_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    8.0960000000018795E-003
 Double-ended search iterations= 80 RMS= 0.2861 Dev= 19.25% S= 5.35 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=      0.02
 Energies:
  -166.83487476358235     

 >>>>>  Path run for ts 406 ...
 path> golden section + pushoff, energy, delta, step:     -166.914678665678       -0.798039020954775E-01    0.199689437999062    
 Plus  side of path:                     111 steps. Energy=    -168.0478955       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.911819321997       -0.769445584143682E-01   -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -168.4264047       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0478955  1.2130         -166.8348748  1.5915         -168.4264047   2.437   1.852   3.291  11.548
        *NEW* (Placed in 642)                                   *NEW* (Placed in 643)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 399_U and 621_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6619999999996082E-003
 Double-ended search iterations= 40 RMS= 0.0118 Dev= 1.70% S= 0.71 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          2
 DNEB run yielded 1 true transition state(s) time=      0.00
 Energies:
  -166.45313456700381     

 >>>>>  Path run for ts 407 ...
 path> golden section + pushoff, energy, delta, step:     -166.542270124553       -0.891355575491559E-01    0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -166.7517179       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.467631770511       -0.144972035073465E-01   -0.117412864755723    
 Minus side of path:                      63 steps. Energy=    -166.4877714       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7517179 0.29858         -166.4531346 0.34637E-01     -166.4877714   0.703   0.675   2.220  17.120
        Known (#621)                                            Known (#399)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 328_U and 462_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.8759999999982142E-003
 Double-ended search iterations= 60 RMS= 0.0384 Dev= 5.99% S= 2.39 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -163.56638805757035     

 >>>>>  Path run for ts 408 ...
 path> golden section + pushoff, energy, delta, step:     -163.658692148491       -0.923040909210897E-01    0.199689437999062    
 Plus  side of path:                     144 steps. Energy=    -171.7734131       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -163.632742639331       -0.663545817604074E-01   -0.199689437999062    
 Minus side of path:                      61 steps. Energy=    -163.6886963       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.7734131  8.2070         -163.5663881 0.12231         -163.6886963   3.229   3.080   1.947  19.520
        Known (#461)                                            Known (#328)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 462_U and 463_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    3.5270000000018342E-003
 Double-ended search iterations= 60 RMS= 0.1283 Dev= 7.04% S= 3.07 time= 0.00
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.62550569089220     

 >>>>>  Path run for ts 409 ...
 path> golden section + pushoff, energy, delta, step:     -168.632227885951       -0.672219505878502E-02    0.104257247258768    
 Plus  side of path:                      60 steps. Energy=    -168.6554652       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.656869564436       -0.313638735440236E-01   -0.195048315007870    
 Minus side of path:                      64 steps. Energy=    -168.8311558       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6554652 0.29960E-01     -168.6255057 0.20565         -168.8311558   0.734   0.710   7.876   4.825
        Known (#144)                                            Known (#463)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 599_U and 625_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.9939999999998292E-003
 Double-ended search iterations= 40 RMS= 0.0695 Dev= 2.40% S= 1.93 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.23859232094674     

 >>>>>  Path run for ts 410 ...
 path> golden section + pushoff, energy, delta, step:     -168.306643750577       -0.680514296299179E-01    0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -168.3488463       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.273022215646       -0.344298946988317E-01   -0.193184942999728    
 Minus side of path:                     112 steps. Energy=    -169.3580204       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3488463 0.11025         -168.2385923  1.1194         -169.3580204   1.421   1.228   3.157  12.037
        *NEW* (Placed in 644)                                   *NEW* (Placed in 645)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 282_U and 625_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6759999999997888E-003
 Double-ended search iterations= 40 RMS= 0.0081 Dev= 0.77% S= 0.55 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=      0.01
 Energies:
  -166.80912070674256     

 >>>>>  Path run for ts 411 ...
 path> golden section + pushoff, energy, delta, step:     -166.826971873058       -0.178511663156655E-01    0.159364213258295    
 Plus  side of path:                      85 steps. Energy=    -166.9016940       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.819580867908       -0.104601611651560E-01   -0.124922359505891    
 Minus side of path:                      73 steps. Energy=    -166.8244465       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9016940 0.92573E-01     -166.8091207 0.15326E-01     -166.8244465   0.581   0.541   2.927  12.984
        Known (#625)                                            Known (#282)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 333_U and 376_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.0520999999997116E-002
 Double-ended search iterations= 80 RMS= 0.0951 Dev= 17.69% S= 4.56 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.32230821243115     

 >>>>>  Path run for ts 412 ...
 path> golden section + pushoff, energy, delta, step:     -167.322444856060       -0.136643628877664E-03    0.448930339916442E-01
 Plus  side of path:                      66 steps. Energy=    -167.3225038       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.336098707705       -0.137904952736676E-01   -0.199689437999062    
 Minus side of path:                     157 steps. Energy=    -169.3513091       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.3225038 0.19561E-03     -167.3223082  2.0290         -169.3513091   1.943   1.922   3.446  11.027
        Known (#375)                                            *NEW* (Placed in 646)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 147_U and 631_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    6.7830000000022039E-003
 Double-ended search iterations= 80 RMS= 0.1671 Dev= 5.34% S= 4.36 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=      0.01
 Energies:
  -164.68909036862604     
 isnewts> transition state is the same as number      212 energy=     -164.6890903686
 tryconnect> Will not repeat search for TS      1 same as TS    212

 tryconnect> 40-iteration DNEB run for minima 545_U and 578_U using 2 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8130915113    
 Time to go through NEB:    1.5190000000018244E-003
 Double-ended search iterations= 36 RMS= 0.0010 Dev= 0.18% S= 0.42 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.00
 Energies:
  -168.22160536713176     
 isnewts> transition state is the same as number      353 energy=     -168.2216053671
 tryconnect> Will not repeat search for TS      1 same as TS    353

 tryconnect> 40-iteration DNEB run for minima 544_U and 605_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.7029999999991219E-003
 Double-ended search iterations= 40 RMS= 0.1935 Dev= 3.66% S= 1.95 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=      0.01
 Energies:
  -168.46448276238888     

 >>>>>  Path run for ts 413 ...
 path> golden section + pushoff, energy, delta, step:     -168.476267448683       -0.117846862940780E-01    0.184907696758920    
 Plus  side of path:                      84 steps. Energy=    -168.5257658       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.483895065941       -0.194123035520022E-01   -0.199689437999062    
 Minus side of path:                      91 steps. Energy=    -168.8537683       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5257658 0.61283E-01     -168.4644828 0.38929         -168.8537683   1.345   1.250   2.596  14.640
        Known (#605)                                            *NEW* (Placed in 647)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 202_U and 607_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    6.1800000000005184E-003
 Double-ended search iterations= 80 RMS= 0.1610 Dev= 13.92% S= 4.58 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.06178456201530     

 >>>>>  Path run for ts 414 ...
 path> golden section + pushoff, energy, delta, step:     -167.146241172905       -0.844566108901574E-01    0.199689437999062    
 Plus  side of path:                      97 steps. Energy=    -168.1232233       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.151810641204       -0.900260791890446E-01   -0.199689437999062    
 Minus side of path:                      92 steps. Energy=    -167.9737930       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1232233  1.0614         -167.0617846 0.91201         -167.9737930   2.291   2.028   2.162  17.576
        *NEW* (Placed in 648)                                   *NEW* (Placed in 649)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 413_U and 608_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.0590000000015891E-003
 Double-ended search iterations= 60 RMS= 0.0541 Dev= 7.34% S= 2.55 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          3
 DNEB run yielded 2 true transition state(s) time=      0.01
 Energies:
  -166.36362757173313     
  -166.49120250516660     
 isnewts> transition state is the same as number      356 energy=     -166.3636275717
 tryconnect> Will not repeat search for TS      1 same as TS    356
 isnewts> transition state is the same as number      380 energy=     -166.4912025052
 tryconnect> Will not repeat search for TS      2 same as TS    380

 tryconnect> 60-iteration DNEB run for minima 553_U and 583_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.0239999999975851E-003
 Double-ended search iterations= 60 RMS= 0.0763 Dev= 4.59% S= 2.55 time= 0.00
 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=      0.01
 Energies:
  -169.37943382117987     

 >>>>>  Path run for ts 415 ...
 path> golden section + pushoff, energy, delta, step:     -169.392134054580       -0.127002334002668E-01    0.158743089255724    
 Plus  side of path:                      80 steps. Energy=    -169.4433582       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.416425605951       -0.369917847712600E-01   -0.199689437999062    
 Minus side of path:                     101 steps. Energy=    -170.6954922       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4433582 0.63924E-01     -169.3794338  1.3161         -170.6954922   1.620   1.428   2.461  15.438
        Known (#583)                                            *NEW* (Placed in 650)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 304_U and 553_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6390000000008342E-003
 Double-ended search iterations= 40 RMS= 0.0416 Dev= 1.18% S= 1.69 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=      0.01
 Energies:
  -169.17355309385204     

 >>>>>  Path run for ts 416 ...
 path> golden section + pushoff, energy, delta, step:     -169.184121937785       -0.105688439327309E-01    0.138699101004590    
 Plus  side of path:                     118 steps. Energy=    -169.4819198       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.201828037983       -0.282749441313399E-01   -0.189548819753617    
 Minus side of path:                      71 steps. Energy=    -169.4219117       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4819198 0.30837         -169.1735531 0.24836         -169.4219117   1.603   1.430   4.341   8.754
        Known (#552)                                            *NEW* (Placed in 651)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 477_U and 584_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.9650000000008845E-003
 Double-ended search iterations= 60 RMS= 0.0772 Dev= 5.97% S= 3.38 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=      0.01
 Energies:
  -166.57154151893195     
 isnewts> transition state is the same as number      284 energy=     -166.5715415189
 tryconnect> Will not repeat search for TS      1 same as TS    284

 tryconnect> 40-iteration DNEB run for minima 481_U and 612_U using 2 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.8999999999991246E-003
 Double-ended search iterations= 40 RMS= 0.0584 Dev= 3.36% S= 1.28 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=      0.02
 Energies:
  -167.63833407992342     

 >>>>>  Path run for ts 417 ...
 path> golden section + pushoff, energy, delta, step:     -167.648177388132       -0.984330820904233E-02    0.121048988003091    
 Plus  side of path:                     128 steps. Energy=    -169.4884385       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.679057097611       -0.407230176874691E-01   -0.192417191510427    
 Minus side of path:                      98 steps. Energy=    -169.2075984       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4884385  1.8501         -167.6383341  1.5693         -169.2075984   2.817   2.193   2.087  18.204
        *NEW* (Placed in 652)                                   Known (#585)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 423_U and 487_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.8979999999971824E-003
 Double-ended search iterations= 60 RMS= 0.0668 Dev= 11.63% S= 2.84 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.80572550665062     

 >>>>>  Path run for ts 418 ...
 path> golden section + pushoff, energy, delta, step:     -167.826640084591       -0.209145779404878E-01    0.188543820006635    
 Plus  side of path:                      71 steps. Energy=    -167.9083061       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.811348829043       -0.562332239238117E-02   -0.104257247258553    
 Minus side of path:                      66 steps. Energy=    -167.8161651       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9083061 0.10258         -167.8057255 0.10440E-01     -167.8161651   0.624   0.614   5.270   7.210
        *NEW* (Placed in 653)                                   Known (#486)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 490_U and 641_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.8269999999986908E-003
 Double-ended search iterations= 40 RMS= 0.0429 Dev= 7.16% S= 1.34 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=      0.00
 Energies:
  -169.11389255271365     

 >>>>>  Path run for ts 419 ...
 path> golden section + pushoff, energy, delta, step:     -169.221131046815       -0.107238494101466        0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -169.7624196       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.232282203875       -0.118389651160982       -0.199689437999062    
 Minus side of path:                      60 steps. Energy=    -169.4988501       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7624196 0.64853         -169.1138926 0.38496         -169.4988501   1.125   1.004   3.698  10.275
        *NEW* (Placed in 654)                                   Known (#490)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 177_S and 561_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.6759000000000412E-002
 Double-ended search iterations= 100 RMS= 0.0845 Dev= 14.05% S= 4.62 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=      0.01
 Energies:
  -166.57635158327457     

 >>>>>  Path run for ts 420 ...
 path> golden section + pushoff, energy, delta, step:     -166.704387965024       -0.128036381749610        0.199689437999062    
 Plus  side of path:                      90 steps. Energy=    -167.1858328       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.739158124783       -0.162806541508132       -0.199689437999062    
 Minus side of path:                     131 steps. Energy=    -168.4662031       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1858328 0.60948         -166.5763516  1.8899         -168.4662031   1.901   1.724   3.008  12.635
        *NEW* (Placed in 655)                                   Known (#492)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 655 minima and 420 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    142 steps with     15 missing connections, weight=     103.49    
 decide> The unconnected minima in the chain and their distances are:
   495        2.50   621   462        1.65   144   599        1.54   624   577        1.78   601   600        2.80   631   578        1.62   647   607        2.30   201   347        1.57   609   650        1.54   304   584        1.36   476   652        1.86   481   423        1.96   653   654        1.29   617   562        1.90   655   655        1.08   177 
 

 tryconnect> 80-iteration DNEB run for minima 495_F and 621_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    6.3549999999992224E-003
 Double-ended search iterations= 80 RMS= 0.3101 Dev= 9.03% S= 6.45 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=      0.01
 Energies:
  -164.80912863179478     
 isnewts> transition state is the same as number      320 energy=     -164.8091286318
 tryconnect> Will not repeat search for TS      1 same as TS    320

 tryconnect> 60-iteration DNEB run for minima 144_U and 462_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    3.5719999999983543E-003
 Double-ended search iterations= 60 RMS= 0.0625 Dev= 9.27% S= 2.50 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=      0.01
 Energies:
  -167.29928828606739     

 >>>>>  Path run for ts 421 ...
 path> golden section + pushoff, energy, delta, step:     -167.396753946892       -0.974656608246960E-01    0.199689437999062    
 Plus  side of path:                     144 steps. Energy=    -171.4736785       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.392328066002       -0.930397799347134E-01   -0.199689437999062    
 Minus side of path:                      95 steps. Energy=    -168.6554652       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.4736785  4.1744         -167.2992883  1.3562         -168.6554652   3.155   2.580   3.344  11.365
        *NEW* (Placed in 656)                                   Known (#144)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 599_U and 624_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.5460000000000491E-003
 Double-ended search iterations= 60 RMS= 0.0776 Dev= 2.77% S= 2.46 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.01
 Energies:
  -167.91744552169538     
  -167.87176619258477     

 >>>>>  Path run for ts 422 ...
 path> golden section + pushoff, energy, delta, step:     -167.991323888214       -0.738783665183291E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -168.5455393       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.983303164792       -0.658576430961659E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -168.1877473       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5455393 0.62809         -167.9174455 0.27030         -168.1877473   1.499   1.219   3.804   9.989
        *NEW* (Placed in 657)                                   Known (#599)
 Connection established between members of the U set.

 >>>>>  Path run for ts 423 ...
 path> golden section + pushoff, energy, delta, step:     -168.039955162123       -0.168188969538505        0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -168.5154310       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.972260470268       -0.100494277683168       -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -168.5455393       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5154310 0.64366         -167.8717662 0.67377         -168.5455393   1.310   1.202   3.314  11.466
        Known (#624)                                            Known (#657)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 577_U and 601_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.7239999999995064E-003
 Double-ended search iterations= 60 RMS= 0.5789 Dev= 21.55% S= 3.45 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=      0.01
 Energies:
  -166.59644767179677     

 >>>>>  Path run for ts 424 ...
 path> golden section + pushoff, energy, delta, step:     -166.650186405602       -0.537387338056305E-01    0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -167.4693919       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.637669186294       -0.412215144973231E-01   -0.199689437999062    
 Minus side of path:                      95 steps. Energy=    -166.7443787       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4693919 0.87294         -166.5964477 0.14793         -166.7443787   1.321   1.200   2.654  14.316
        *NEW* (Placed in 658)                                   *NEW* (Placed in 659)
 addnewmin> Distance between minima     0.250019 is less than tolerance
 addnewmin> Energies are     -166.7513954        -166.7443787    
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 600_U and 631_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.2190000000000367E-002
 Double-ended search iterations= 100 RMS= 0.1754 Dev= 15.71% S= 5.64 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.53959887145561     

 >>>>>  Path run for ts 425 ...
 path> golden section + pushoff, energy, delta, step:     -168.578503886910       -0.389050154541906E-01    0.199689437999062    
 Plus  side of path:                      74 steps. Energy=    -168.8577428       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.569510423602       -0.299115521464159E-01   -0.168262583507560    
 Minus side of path:                     141 steps. Energy=    -170.9516140       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8577428 0.31814         -168.5395989  2.4120         -170.9516140   2.532   2.259   1.637  23.219
        *NEW* (Placed in 660)                                   *NEW* (Placed in 661)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 578_U and 647_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.8009999999992772E-003
 Double-ended search iterations= 60 RMS= 0.0912 Dev= 6.91% S= 2.54 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -167.71297067867371     
  -168.47095180830343     
 isnewts> transition state is the same as number      397 energy=     -167.7129706787
 tryconnect> Will not repeat search for TS      1 same as TS    397

 >>>>>  Path run for ts 426 ...
 path> golden section + pushoff, energy, delta, step:     -168.563608244036       -0.926564357326924E-01    0.199689437999062    
 Plus  side of path:                      76 steps. Energy=    -168.8582777       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.650222038127       -0.179270229823089       -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -169.1022713       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8582777 0.38733         -168.4709518 0.63132         -169.1022713   1.084   0.968   4.772   7.964
        Known (#546)                                            Known (#544)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 201_U and 607_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    9.6820000000015227E-003
 Double-ended search iterations= 80 RMS= 0.0524 Dev= 10.01% S= 3.49 time= 0.01
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.56212806117165     

 >>>>>  Path run for ts 427 ...
 path> golden section + pushoff, energy, delta, step:     -167.656173036815       -0.940449756435839E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -169.0626495       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.578422918221       -0.162948570491324E-01   -0.141951348514476    
 Minus side of path:                      68 steps. Energy=    -167.6158114       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0626495  1.5005         -167.5621281 0.53683E-01     -167.6158114   1.314   1.208   4.324   8.788
        *NEW* (Placed in 662)                                   *NEW* (Placed in 663)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 347_U and 609_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    3.7319999999994025E-003
 Double-ended search iterations= 60 RMS= 0.1499 Dev= 6.88% S= 2.44 time= 0.00
 Following    1 images are candidates for TS:    1  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -165.94033353926670     
 isnewts> transition state is the same as number      240 energy=     -165.9403335393
 tryconnect> Will not repeat search for TS      1 same as TS    240

 tryconnect> 60-iteration DNEB run for minima 304_U and 650_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.5120000000006257E-003
 Double-ended search iterations= 60 RMS= 0.1264 Dev= 5.42% S= 2.11 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=      0.01
 Energies:
  -169.18989020432059     

 >>>>>  Path run for ts 428 ...
 path> golden section + pushoff, energy, delta, step:     -169.281170058455       -0.912798541347684E-01    0.199689437999062    
 Plus  side of path:                     137 steps. Energy=    -170.6954922       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.265243305608       -0.753531012869360E-01   -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -169.4219117       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.6954922  1.5056         -169.1898902 0.23202         -169.4219117   2.124   1.855   1.694  22.431
        Known (#650)                                            Known (#651)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 476_U and 584_U using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.0830000000013911E-003
 Double-ended search iterations= 60 RMS= 0.0415 Dev= 0.70% S= 1.82 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=      0.01
 Energies:
  -167.45945304747329     

 >>>>>  Path run for ts 429 ...
 path> golden section + pushoff, energy, delta, step:     -167.460486327982       -0.103328050835216E-02    0.931116292443509E-01
 Plus  side of path:                      84 steps. Energy=    -167.4805749       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.470790895036       -0.113378475629418E-01   -0.199689437999062    
 Minus side of path:                     137 steps. Energy=    -170.3617423       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4805749 0.21122E-01     -167.4594530  2.9023         -170.3617423   2.466   2.228   1.686  22.541
        Known (#476)                                            *NEW* (Placed in 664)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 481_U and 652_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    4.1429999999991196E-003
 Double-ended search iterations= 60 RMS= 0.0464 Dev= 11.11% S= 2.67 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=      0.01
 Energies:
  -167.63833407992476     
 isnewts> transition state is the same as number      417 energy=     -167.6383340799
 tryconnect> Will not repeat search for TS      1 same as TS    417

 tryconnect> 60-iteration DNEB run for minima 423_U and 653_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    4.1040000000016619E-003
 Double-ended search iterations= 60 RMS= 0.0938 Dev= 8.00% S= 2.86 time= 0.00
 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=      0.02
 Energies:
  -167.74022864347157     

 >>>>>  Path run for ts 430 ...
 path> golden section + pushoff, energy, delta, step:     -167.755975325066       -0.157466815940381E-01    0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -168.3247166       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.776421092663       -0.361924491909633E-01   -0.199689437999062    
 Minus side of path:                      87 steps. Energy=    -168.3296832       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3247166 0.58449         -167.7402286 0.58945         -168.3296832   1.468   1.258   3.499  10.860
        *NEW* (Placed in 665)                                   Known (#587)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 617_U and 654_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.6490000000004557E-003
 Double-ended search iterations= 40 RMS= 0.0523 Dev= 1.94% S= 1.84 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=      0.00
 Energies:
  -169.09388432766761     

 >>>>>  Path run for ts 431 ...
 path> golden section + pushoff, energy, delta, step:     -169.267975353994       -0.174091026326863        0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -169.7830264       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.261761374679       -0.167877047011388       -0.199689437999062    
 Minus side of path:                      99 steps. Energy=    -170.3617423       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7830264 0.68914         -169.0938843  1.2679         -170.3617423   1.551   1.261   5.789   6.564
        Known (#641)                                            Known (#617)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 562_U and 655_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    3.6909999999998888E-003
 Double-ended search iterations= 60 RMS= 0.1318 Dev= 6.42% S= 3.01 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=      0.01
 Energies:
  -166.42630876226502     

 >>>>>  Path run for ts 432 ...
 path> golden section + pushoff, energy, delta, step:     -166.483742020237       -0.574332579719510E-01    0.199689437999062    
 Plus  side of path:                      99 steps. Energy=    -167.1858328       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.509673398617       -0.833646363520586E-01   -0.199689437999062    
 Minus side of path:                     114 steps. Energy=    -168.1085664       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1858328 0.75952         -166.4263088  1.6823         -168.1085664   2.208   1.897   2.047  18.568
        Known (#655)                                            Known (#562)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 177_S and 655_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.7150000000007992E-003
 Double-ended search iterations= 40 RMS= 0.0889 Dev= 14.58% S= 1.35 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=      0.01
 Energies:
  -166.57635158327591     
 isnewts> transition state is the same as number      420 energy=     -166.5763515833
 tryconnect> Will not repeat search for TS      1 same as TS    420
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 665 minima and 432 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    157 steps with     19 missing connections, weight=     94.808    
 decide> The unconnected minima in the chain and their distances are:
   565        1.58   532   532        2.26   621   462        1.81   143   577        0.25   659   658        3.00   237   238        0.44   631   578        1.25   544   546        0.59   647   607        1.68   249   250        1.66   606   413        0.72   582   582        1.32   609   651        1.11   304   611        1.88   664   518        1.90   481   423        1.53   613   587        1.09   653   654        0.42   641   655        1.46   219 
 

 tryconnect> 60-iteration DNEB run for minima 532_U and 565_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    4.1699999999984527E-003
 Double-ended search iterations= 60 RMS= 0.0942 Dev= 5.11% S= 2.07 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=      0.01
 Energies:
  -167.41145546532377     
 isnewts> transition state is the same as number      345 energy=     -167.4114554653
 tryconnect> Will not repeat search for TS      1 same as TS    345

 tryconnect> 80-iteration DNEB run for minima 532_U and 621_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    9.2079999999974405E-003
 Double-ended search iterations= 80 RMS= 0.3790 Dev= 14.79% S= 4.85 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=      0.02
 Energies:
  -167.07074146668177     

 >>>>>  Path run for ts 433 ...
 path> golden section + pushoff, energy, delta, step:     -167.151252180893       -0.805107142110728E-01    0.199689437999062    
 Plus  side of path:                     113 steps. Energy=    -167.8381665       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.103004843857       -0.322633771751555E-01   -0.163621460512863    
 Minus side of path:                      76 steps. Energy=    -167.1608001       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8381665 0.76743         -167.0707415 0.90059E-01     -167.1608001   1.371   1.279   2.359  16.108
        *NEW* (Placed in 666)                                   *NEW* (Placed in 667)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 143_U and 462_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.4829999999969061E-003
 Double-ended search iterations= 60 RMS= 0.1162 Dev= 2.89% S= 3.76 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.66271284253739     

 >>>>>  Path run for ts 434 ...
 path> golden section + pushoff, energy, delta, step:     -167.793016830948       -0.130303988410986        0.199689437999062    
 Plus  side of path:                      57 steps. Energy=    -168.7373105       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.766439207343       -0.103726364805254       -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -170.4798594       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7373105  1.0746         -167.6627128  2.8171         -170.4798594   1.950   1.623   1.401  27.123
        *NEW* (Placed in 668)                                   *NEW* (Placed in 669)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 577_U and 659_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6479999999994277E-003
 Double-ended search iterations= 40 RMS= 0.0082 Dev= 0.16% S= 0.25 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:
  -166.74267225946497     

 >>>>>  Path run for ts 435 ...
 path> golden section + pushoff, energy, delta, step:     -166.743525381614       -0.853122149322871E-03    0.616847747300819E-01
 Plus  side of path:                      78 steps. Energy=    -166.7443787       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.747351467536       -0.467920807102473E-02   -0.116791740753152    
 Minus side of path:                      74 steps. Energy=    -166.7513954       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7443787 0.17064E-02     -166.7426723 0.87232E-02     -166.7513954   0.252   0.250   4.306   8.824
        Known (#659)                                            Known (#577)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 237_U and 658_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.1964000000002528E-002
 Double-ended search iterations= 100 RMS= 0.3277 Dev= 16.10% S= 8.10 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         16
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.06
 Energies:
  -166.40029099850045     
  -166.99353274969798     

 >>>>>  Path run for ts 436 ...
 path> golden section + pushoff, energy, delta, step:     -166.445470729043       -0.451797305422019E-01    0.199689437999062    
 Plus  side of path:                     139 steps. Energy=    -169.7873031       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.431536187922       -0.312451894213268E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -167.5436290       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7873031  3.3870         -166.4002910  1.1433         -167.5436290   2.775   2.082   1.964  19.349
        *NEW* (Placed in 670)                                   *NEW* (Placed in 671)
 Connection established between members of the U set.

 >>>>>  Path run for ts 437 ...
 path> golden section + pushoff, energy, delta, step:     -167.006156939846       -0.126241901480739E-01    0.136067977503989    
 Plus  side of path:                     154 steps. Energy=    -172.2266790       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.037505849822       -0.439731001242478E-01   -0.192801067255184    
 Minus side of path:                      80 steps. Energy=    -167.1530416       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.2266790  5.2331         -166.9935327 0.15951         -167.1530416   2.408   2.105   2.859  13.291
        *NEW* (Placed in 672)                                   *NEW* (Placed in 673)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 238_U and 631_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6960000000025843E-003
 Double-ended search iterations= 40 RMS= 0.0077 Dev= 1.85% 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=      0.00
 Energies:
  -166.29193520547869     

 >>>>>  Path run for ts 438 ...
 path> golden section + pushoff, energy, delta, step:     -166.370971288192       -0.790360827128609E-01    0.176393202258480    
 Plus  side of path:                      51 steps. Energy=    -166.5197368       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.303555811482       -0.116206060030208E-01   -0.823498869865963E-01
 Minus side of path:                      52 steps. Energy=    -166.3265250       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.5197368 0.22780         -166.2919352 0.34590E-01     -166.3265250   0.488   0.444  29.168   1.303
        Known (#631)                                            Known (#238)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 544_U and 578_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.6400000000018622E-003
 Double-ended search iterations= 40 RMS= 0.1222 Dev= 8.22% S= 1.68 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=      0.01
 Energies:
  -167.60528691017140     
 isnewts> transition state is the same as number      328 energy=     -167.6052869102
 tryconnect> Will not repeat search for TS      1 same as TS    328

 tryconnect> 40-iteration DNEB run for minima 546_U and 647_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6400000000018622E-003
 Double-ended search iterations= 40 RMS= 0.0385 Dev= 0.62% S= 0.62 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=      0.01
 Energies:
  -168.77252801078393     

 >>>>>  Path run for ts 439 ...
 path> golden section + pushoff, energy, delta, step:     -168.812797440155       -0.402694293705963E-01    0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -168.8537683       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.808355020589       -0.358270098048763E-01   -0.184286572756696    
 Minus side of path:                      73 steps. Energy=    -168.8582777       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8537683 0.81240E-01     -168.7725280 0.85750E-01     -168.8582777   0.628   0.591   3.698  10.275
        Known (#647)                                            Known (#546)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 249_U and 607_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.3509999999997717E-003
 Double-ended search iterations= 60 RMS= 0.0738 Dev= 5.39% S= 2.80 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.09780295686940     

 >>>>>  Path run for ts 440 ...
 path> golden section + pushoff, energy, delta, step:     -167.147042196793       -0.492392399238497E-01    0.199689437999062    
 Plus  side of path:                     153 steps. Energy=    -169.9444396       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.157578415081       -0.597754582119876E-01   -0.199689437999062    
 Minus side of path:                      87 steps. Energy=    -168.4200901       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9444396  2.8466         -167.0978030  1.3223         -168.4200901   2.663   2.254   1.761  21.573
        Known (#550)                                            *NEW* (Placed in 674)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 250_U and 606_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    3.6960000000014759E-003
 Double-ended search iterations= 60 RMS= 0.0486 Dev= 3.36% S= 2.78 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=      0.01
 Energies:
  -167.06178456201565     
 isnewts> transition state is the same as number      414 energy=     -167.0617845620
 tryconnect> Will not repeat search for TS      1 same as TS    414

 tryconnect> 40-iteration DNEB run for minima 413_U and 582_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6890000000024941E-003
 Double-ended search iterations= 40 RMS= 0.0223 Dev= 3.46% S= 0.83 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=      0.01
 Energies:
  -166.79849984964363     

 >>>>>  Path run for ts 441 ...
 path> golden section + pushoff, energy, delta, step:     -166.829270299182       -0.307704495384655E-01    0.185912696508844    
 Plus  side of path:                      85 steps. Energy=    -166.9597671       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.801038679134       -0.253882948987894E-02   -0.720626412507832E-01
 Minus side of path:                      60 steps. Energy=    -166.8029232       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9597671 0.16127         -166.7984998 0.44233E-02     -166.8029232   0.755   0.720   3.530  10.764
        Known (#582)                                            Known (#413)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 582_U and 609_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.8789999999988538E-003
 Double-ended search iterations= 40 RMS= 0.2043 Dev= 4.49% S= 1.64 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.94298770535343     

 >>>>>  Path run for ts 442 ...
 path> golden section + pushoff, energy, delta, step:     -166.981434074370       -0.384463690160715E-01    0.199689437999062    
 Plus  side of path:                     219 steps. Energy=    -170.4636496       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.989019443481       -0.460317381280220E-01   -0.199689437999062    
 Minus side of path:                     103 steps. Energy=    -168.4210598       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4636496  3.5207         -166.9429877  1.4781         -168.4210598   4.290   3.383   1.569  24.225
        *NEW* (Placed in 675)                                   *NEW* (Placed in 676)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 304_U and 651_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.8550000000026046E-003
 Double-ended search iterations= 40 RMS= 0.1323 Dev= 4.28% S= 1.35 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=      0.01
 Energies:
  -169.23569631506467     

 >>>>>  Path run for ts 443 ...
 path> golden section + pushoff, energy, delta, step:     -169.289414398549       -0.537180834844833E-01    0.199689437999062    
 Plus  side of path:                      69 steps. Energy=    -169.4219117       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.268120060594       -0.324237455297975E-01   -0.199689437999062    
 Minus side of path:                      73 steps. Energy=    -169.3448567       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.4219117 0.18622         -169.2356963 0.10916         -169.3448567   0.754   0.718   3.723  10.207
        Known (#651)                                            *NEW* (Placed in 677)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair   611  664 are the same - checking distance ...

 tryconnect> 60-iteration DNEB run for minima 611_U and 664_U using 3 images  (DNEB attempt #1)  ...
 tryconnect> Changing to an even number of images for possible permutational isomer
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    5.1389999999997826E-003
 Double-ended search iterations= 60 RMS= 0.0860 Dev= 4.31% S= 5.48 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -169.68537280542168     

 >>>>>  Path run for ts 444 ...
 path> golden section + pushoff, energy, delta, step:     -169.755542772178       -0.701699667564810E-01    0.198684438252295    
 Plus  side of path:                      93 steps. Energy=    -170.3617423       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.818668556015       -0.133295750593561       -0.199689437999062    
 Minus side of path:                      63 steps. Energy=    -170.9620266       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.3617423 0.67637         -169.6853728  1.2767         -170.9620266   1.853   1.547   2.354  16.140
        Known (#664)                                            *NEW* (Placed in 678)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 481_U and 518_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    4.1240000000009047E-003
 Double-ended search iterations= 60 RMS= 0.0562 Dev= 7.76% S= 2.61 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.74415541981429     
 isnewts> transition state is the same as number      383 energy=     -167.7441554198
 tryconnect> Will not repeat search for TS      1 same as TS    383

 tryconnect> 60-iteration DNEB run for minima 423_U and 613_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    3.7739999999999441E-003
 Double-ended search iterations= 60 RMS= 0.0383 Dev= 4.05% S= 2.10 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.21929628430883     

 >>>>>  Path run for ts 445 ...
 path> golden section + pushoff, energy, delta, step:     -168.261310343197       -0.420140588882134E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -168.4745068       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.295905945537       -0.766096612286731E-01   -0.199689437999062    
 Minus side of path:                      77 steps. Energy=    -168.3700907       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4745068 0.25521         -168.2192963 0.15079         -168.3700907   1.035   0.982   2.543  14.942
        Known (#613)                                            Known (#523)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 587_U and 653_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.8700000000002603E-003
 Double-ended search iterations= 40 RMS= 0.0250 Dev= 4.62% S= 1.28 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=      0.01
 Energies:
  -167.61288927192948     

 >>>>>  Path run for ts 446 ...
 path> golden section + pushoff, energy, delta, step:     -167.710162374411       -0.972731024814948E-01    0.199689437999062    
 Plus  side of path:                      75 steps. Energy=    -167.9083061       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.743360146659       -0.130470874729752       -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -168.3296832       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9083061 0.29542         -167.6128893 0.71679         -168.3296832   1.192   1.089   3.111  12.214
        Known (#653)                                            Known (#587)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 641_U and 654_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6859999999994102E-003
 Double-ended search iterations= 40 RMS= 0.0024 Dev= 0.57% S= 0.43 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=      0.00
 Energies:
  -169.70683265129523     

 >>>>>  Path run for ts 447 ...
 path> golden section + pushoff, energy, delta, step:     -169.746302010517       -0.394693592214423E-01    0.165631460008083    
 Plus  side of path:                      61 steps. Energy=    -169.7624196       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.740366838073       -0.335341867781551E-01   -0.156111965755337    
 Minus side of path:                      72 steps. Energy=    -169.7830264       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7624196 0.55587E-01     -169.7068327 0.76194E-01     -169.7830264   0.428   0.420  19.234   1.976
        Known (#654)                                            Known (#641)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 219_S and 655_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.7050000000011778E-003
 Double-ended search iterations= 40 RMS= 0.0731 Dev= 11.12% S= 2.03 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.98911503140067     

 >>>>>  Path run for ts 448 ...
 path> golden section + pushoff, energy, delta, step:     -166.990375631968       -0.126060056700794E-02    0.803398874913765E-01
 Plus  side of path:                      69 steps. Energy=    -166.9912743       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.999718687849       -0.106036564485805E-01   -0.170747079518273    
 Minus side of path:                      96 steps. Energy=    -167.0336081       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.9912743 0.21592E-02     -166.9891150 0.44493E-01     -167.0336081   0.637   0.610   2.092  18.162
        *NEW* (Placed in 679)                                   Known (#177)
 Unconnected minimum 679 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 679 minima and 448 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    157 steps with     12 missing connections, weight=     86.210    
 decide> The unconnected minima in the chain and their distances are:
   565        2.48   567   566        1.37   621   462        1.94   329   658        3.03   238   506        1.42   544   607        2.41   606   581        1.41   609   677        0.82   304   611        1.55   678   519        2.01   261   423        0.97   523   655        1.29   679 
 

 tryconnect> 80-iteration DNEB run for minima 565_F and 567_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    9.8729999999989104E-003
 Double-ended search iterations= 80 RMS= 0.1634 Dev= 25.69% S= 4.80 time= 0.01
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         39
 DNEB run yielded 2 true transition state(s) time=      0.21
 Energies:
  -166.26132385210923     
  -165.82803128128862     

 >>>>>  Path run for ts 449 ...
 path> golden section + pushoff, energy, delta, step:     -166.285772887592       -0.244490354826894E-01    0.154101966261242    
 Plus  side of path:                     104 steps. Energy=    -166.8172420       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.285617886272       -0.242940341631481E-01   -0.154723090263465    
 Minus side of path:                      68 steps. Energy=    -166.3702436       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8172420 0.55592         -166.2613239 0.10892         -166.3702436   1.180   0.922   2.988  12.719
        *NEW* (Placed in 680)                                   *NEW* (Placed in 681)
 Connection established between members of the U set.

 >>>>>  Path run for ts 450 ...
 path> golden section + pushoff, energy, delta, step:     -165.833299523143       -0.526824185411101E-02    0.116407865008609    
 Plus  side of path:                     168 steps. Energy=    -169.2542451       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.878345629646       -0.503143483572046E-01   -0.199689437999062    
 Minus side of path:                     163 steps. Energy=    -168.3211033       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2542451  3.4262         -165.8280313  2.4931         -168.3211033   3.565   2.347   2.890  13.150
        *NEW* (Placed in 682)                                   *NEW* (Placed in 683)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 566_U and 621_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7089999999981842E-003
 Double-ended search iterations= 40 RMS= 0.0223 Dev= 1.75% S= 1.60 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=      0.00
 Energies:
  -166.23125870248080     

 >>>>>  Path run for ts 451 ...
 path> golden section + pushoff, energy, delta, step:     -166.332582167819       -0.101323465337998        0.199689437999062    
 Plus  side of path:                      65 steps. Energy=    -166.7517179       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.376936089767       -0.145677387286128       -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -168.0098990       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.7517179 0.52046         -166.2312587  1.7786         -168.0098990   1.510   1.369   3.833   9.914
        Known (#621)                                            Known (#566)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 329_U and 462_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.0520000000014988E-003
 Double-ended search iterations= 60 RMS= 0.1643 Dev= 7.93% S= 3.22 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.29928828606799     
 isnewts> transition state is the same as number      421 energy=     -167.2992882861
 tryconnect> Will not repeat search for TS      1 same as TS    421

 tryconnect> 120-iteration DNEB run for minima 238_U and 658_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.032794106    
 Time to go through NEB:    2.2684999999999178E-002
 Double-ended search iterations= 120 RMS= 0.3471 Dev= 26.94% S= 8.35 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         34
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.18
 Energies:
  -167.98980321947511     
  -167.28888577284579     

 >>>>>  Path run for ts 452 ...
 path> golden section + pushoff, energy, delta, step:     -168.017869309391       -0.280660899154554E-01    0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -168.5806228       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.008240782246       -0.184375627707141E-01   -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -168.9321357       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5806228 0.59082         -167.9898032 0.94233         -168.9321357   1.977   1.844   2.232  17.023
        *NEW* (Placed in 684)                                   *NEW* (Placed in 685)
 Connection established between members of the U set.

 >>>>>  Path run for ts 453 ...
 path> golden section + pushoff, energy, delta, step:     -167.335889274207       -0.470035013611039E-01    0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -168.3025170       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.293495652950       -0.460988010422625E-02   -0.112150617753826    
 Minus side of path:                     138 steps. Energy=    -170.4428967       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3025170  1.0136         -167.2888858  3.1540         -170.4428967   2.856   2.190   2.160  17.592
        Known (#467)                                            *NEW* (Placed in 686)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 506_U and 544_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.7200000000023863E-003
 Double-ended search iterations= 40 RMS= 0.0725 Dev= 6.51% S= 1.80 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=      0.01
 Energies:
  -167.60528691017288     
 isnewts> transition state is the same as number      328 energy=     -167.6052869102
 tryconnect> Will not repeat search for TS      1 same as TS    328

 tryconnect> 80-iteration DNEB run for minima 606_U and 607_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    6.6670000000002005E-003
 Double-ended search iterations= 80 RMS= 0.3778 Dev= 8.31% S= 4.63 time= 0.01
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):         23
 DNEB run yielded 2 true transition state(s) time=      0.12
 Energies:
  -168.03519677286087     
  -167.74396693538736     

 >>>>>  Path run for ts 454 ...
 path> golden section + pushoff, energy, delta, step:     -168.040681432220       -0.548465935943909E-02    0.819660112409290E-01
 Plus  side of path:                      57 steps. Energy=    -168.0424105       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.145070895409       -0.109874122548462       -0.199689437999062    
 Minus side of path:                      67 steps. Energy=    -169.0151313       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0424105 0.72137E-02     -168.0351968 0.97993         -169.0151313   0.824   0.809   5.084   7.475
        *NEW* (Placed in 687)                                   *NEW* (Placed in 688)
 Connection established between members of the U set.

 >>>>>  Path run for ts 455 ...
 path> golden section + pushoff, energy, delta, step:     -167.745712001307       -0.174506591955037E-02    0.586697754877478E-01
 Plus  side of path:                      61 steps. Energy=    -167.7540872       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.788286032943       -0.443190975561265E-01   -0.199689437999062    
 Minus side of path:                     143 steps. Energy=    -169.4263829       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7540872 0.10120E-01     -167.7439669  1.6824         -169.4263829   1.967   1.803   5.507   6.900
        *NEW* (Placed in 689)                                   *NEW* (Placed in 690)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 581_U and 609_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.8270000000022435E-003
 Double-ended search iterations= 40 RMS= 0.0332 Dev= 3.32% S= 1.77 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=      0.01
 Energies:
  -166.85982279393912     

 >>>>>  Path run for ts 456 ...
 path> golden section + pushoff, energy, delta, step:     -166.861832946633       -0.201015269402660E-02    0.809610114938148E-01
 Plus  side of path:                      65 steps. Energy=    -166.8637189       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.892334879919       -0.325120859796471E-01   -0.199689437999062    
 Minus side of path:                     121 steps. Energy=    -168.0003460       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8637189 0.38962E-02     -166.8598228  1.1405         -168.0003460   1.452   1.412   2.502  15.185
        Known (#609)                                            Known (#581)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 304_U and 677_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.7889999999987083E-003
 Double-ended search iterations= 40 RMS= 0.0338 Dev= 4.74% S= 0.96 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=      0.00
 Energies:
  -169.28555207484797     

 >>>>>  Path run for ts 457 ...
 path> golden section + pushoff, energy, delta, step:     -169.310724553960       -0.251724791120296E-01    0.163621460513077    
 Plus  side of path:                      68 steps. Energy=    -169.3448567       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.374550609744       -0.889985348963194E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -169.8154435       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3448567 0.59305E-01     -169.2855521 0.52989         -169.8154435   0.897   0.819  10.884   3.491
        Known (#677)                                            Known (#304)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 611_U and 678_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    3.5339999999983718E-003
 Double-ended search iterations= 60 RMS= 0.0186 Dev= 2.38% S= 2.05 time= 0.00
 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=      0.01
 Energies:
  -169.68537280542137     

 >>>>>  Path run for ts 458 ...
 path> golden section + pushoff, energy, delta, step:     -169.818567141015       -0.133194335593316        0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -170.9620266       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.755700196644       -0.703273912225484E-01   -0.198684438252295    
 Minus side of path:                      90 steps. Energy=    -170.3617423       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.9620266  1.2767         -169.6853728 0.67637         -170.3617423   1.852   1.547   2.358  16.116
        Known (#678)                                            Known (#611)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 261_U and 519_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    6.4580000000020732E-003
 Double-ended search iterations= 80 RMS= 0.0466 Dev= 5.44% S= 3.25 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=      0.01
 Energies:
  -166.13123668285706     
 isnewts> transition state is the same as number      288 energy=     -166.1312366829
 tryconnect> Will not repeat search for TS      1 same as TS    288

 tryconnect> 40-iteration DNEB run for minima 423_U and 523_U using 2 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.8680000000017571E-003
 Double-ended search iterations= 40 RMS= 0.0151 Dev= 2.70% S= 1.09 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=      0.01
 Energies:
  -168.35447158078387     

 >>>>>  Path run for ts 459 ...
 path> golden section + pushoff, energy, delta, step:     -168.363074508433       -0.860292764926385E-02    0.106888370756773    
 Plus  side of path:                      69 steps. Energy=    -168.3700907       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.448880804369       -0.944092235855294E-01   -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -169.9744420       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3700907 0.15619E-01     -168.3544716  1.6200         -169.9744420   1.025   0.972   2.555  14.874
        Known (#523)                                            Known (#423)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 655_U and 679_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.7990000000018824E-003
 Double-ended search iterations= 40 RMS= 0.0539 Dev= 5.87% S= 1.80 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         20
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -165.93041833738963     

 >>>>>  Path run for ts 460 ...
 path> golden section + pushoff, energy, delta, step:     -165.936937396826       -0.651905943601605E-02    0.112387866011507    
 Plus  side of path:                      95 steps. Energy=    -166.0461365       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.948964625626       -0.185462882360810E-01   -0.159601461515975    
 Minus side of path:                      71 steps. Energy=    -166.0114044       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.0461365 0.11572         -165.9304183 0.80986E-01     -166.0114044   0.961   0.836   4.840   7.851
        *NEW* (Placed in 691)                                   *NEW* (Placed in 692)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 692 minima and 460 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    160 steps with     10 missing connections, weight=     69.793    
 decide> The unconnected minima in the chain and their distances are:
   565        1.19   681   681        2.13   567   462        2.09   281   658        1.85   601   600        2.73   238   340        1.42   545   580        2.42   343   519        0.91   482   421        1.74   481   492        1.59   177 
 

 tryconnect> 40-iteration DNEB run for minima 565_F and 681_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.7650000000024590E-003
 Double-ended search iterations= 40 RMS= 0.0169 Dev= 1.20% S= 1.49 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.10706901207044     

 >>>>>  Path run for ts 461 ...
 path> golden section + pushoff, energy, delta, step:     -168.126036724218       -0.189677121474574E-01    0.125927359254692    
 Plus  side of path:                      50 steps. Energy=    -168.1304433       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.227392763651       -0.120323751580798       -0.199689437999062    
 Minus side of path:                      55 steps. Energy=    -168.7505955       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1304433 0.23374E-01     -168.1070690 0.64353         -168.7505955   0.716   0.705   6.475   5.869
        *NEW* (Placed in 693)                                   *NEW* (Placed in 694)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 567_U and 681_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    8.4109999999988361E-003
 Double-ended search iterations= 80 RMS= 0.1556 Dev= 12.03% S= 4.25 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=      0.03
 Energies:
  -166.05230738830426     

 >>>>>  Path run for ts 462 ...
 path> golden section + pushoff, energy, delta, step:     -166.111955437550       -0.596480492461069E-01    0.198684438252295    
 Plus  side of path:                     109 steps. Energy=    -169.9978092       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.143966816037       -0.916594277327931E-01   -0.199689437999062    
 Minus side of path:                     100 steps. Energy=    -168.3845710       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9978092  3.9455         -166.0523074  2.3323         -168.3845710   3.171   2.112   2.436  15.596
        *NEW* (Placed in 695)                                   *NEW* (Placed in 696)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 281_U and 462_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    6.3519999999996912E-003
 Double-ended search iterations= 80 RMS= 0.1668 Dev= 8.30% S= 3.98 time= 0.01
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         15
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.12493075658841     

 >>>>>  Path run for ts 463 ...
 path> golden section + pushoff, energy, delta, step:     -168.181594252350       -0.566634957618817E-01    0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -168.6554652       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.221223013342       -0.962922567531450E-01   -0.199689437999062    
 Minus side of path:                      62 steps. Energy=    -169.6810772       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6554652 0.53053         -168.1249308  1.5561         -169.6810772   1.393   1.189   2.436  15.600
        Known (#144)                                            *NEW* (Placed in 697)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 601_U and 658_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.8439999999972940E-003
 Double-ended search iterations= 60 RMS= 0.3828 Dev= 17.52% S= 3.44 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.13483128865425     

 >>>>>  Path run for ts 464 ...
 path> golden section + pushoff, energy, delta, step:     -167.145042940771       -0.102116521162827E-01    0.110140618258474    
 Plus  side of path:                      69 steps. Energy=    -167.1513322       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.161796145199       -0.269648565446232E-01   -0.184523821014376    
 Minus side of path:                     121 steps. Energy=    -167.6054353       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1513322 0.16501E-01     -167.1348313 0.47060         -167.6054353   1.009   0.953   7.950   4.780
        *NEW* (Placed in 698)                                   Known (#335)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 238_U and 600_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.2199000000002513E-002
 Double-ended search iterations= 100 RMS= 0.3216 Dev= 12.93% S= 5.96 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):         20
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -165.47838902067625     
  -168.97209363987952     

 >>>>>  Path run for ts 465 ...
 path> golden section + pushoff, energy, delta, step:     -165.635578952763       -0.157189932086283        0.199689437999062    
 Plus  side of path:                      66 steps. Energy=    -166.5091361       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.581329856599       -0.102940835923192       -0.199689437999062    
 Minus side of path:                      71 steps. Energy=    -166.1044716       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.5091361  1.0307         -165.4783890 0.62608         -166.1044716   1.314   1.116   6.701   5.671
        *NEW* (Placed in 699)                                   *NEW* (Placed in 700)
 Connection established between members of the U set.

 >>>>>  Path run for ts 466 ...
 path> golden section + pushoff, energy, delta, step:     -169.009652984940       -0.375593450605720E-01    0.153480842257894    
 Plus  side of path:                      68 steps. Energy=    -169.0700395       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.016459411623       -0.443657717430597E-01   -0.180650449511362    
 Minus side of path:                      99 steps. Energy=    -169.8756540       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0700395 0.97946E-01     -168.9720936 0.90356         -169.8756540   1.481   1.257   4.601   8.258
        *NEW* (Placed in 701)                                   *NEW* (Placed in 702)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 340_U and 545_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    2.0040000000030034E-003
 Double-ended search iterations= 40 RMS= 0.0642 Dev= 5.84% S= 1.79 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=      0.01
 Energies:
  -168.22160536713210     
 isnewts> transition state is the same as number      353 energy=     -168.2216053671
 tryconnect> Will not repeat search for TS      1 same as TS    353

 tryconnect> 80-iteration DNEB run for minima 343_U and 580_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    7.2429999999990002E-003
 Double-ended search iterations= 80 RMS= 0.1033 Dev= 10.19% S= 4.75 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=      0.02
 Energies:
  -167.42499515842843     

 >>>>>  Path run for ts 467 ...
 path> golden section + pushoff, energy, delta, step:     -167.472950358156       -0.479551997271699E-01    0.199689437999062    
 Plus  side of path:                     100 steps. Energy=    -169.8475007       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.477372062173       -0.523769037441468E-01   -0.199689437999062    
 Minus side of path:                     134 steps. Energy=    -170.2487305       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.8475007  2.4225         -167.4249952  2.8237         -170.2487305   2.939   2.351   2.325  16.344
        Known (#511)                                            *NEW* (Placed in 703)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 482_U and 519_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.7579999999988161E-003
 Double-ended search iterations= 40 RMS= 0.0815 Dev= 19.69% S= 1.25 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=      0.00
 Energies:
  -167.88163174209066     

 >>>>>  Path run for ts 468 ...
 path> golden section + pushoff, energy, delta, step:     -168.031734744728       -0.150103002637280        0.199689437999062    
 Plus  side of path:                      70 steps. Energy=    -168.2314599       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.956899904568       -0.752681624772720E-01   -0.172135955010360    
 Minus side of path:                      76 steps. Energy=    -169.8467834       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2314599 0.34983         -167.8816317  1.9652         -169.8467834   1.477   1.296  16.714   2.274
        Known (#519)                                            *NEW* (Placed in 704)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 421_U and 481_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.6449999999987881E-003
 Double-ended search iterations= 60 RMS= 0.0544 Dev= 6.96% S= 2.68 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=      0.01
 Energies:
  -166.09233731315734     
 isnewts> transition state is the same as number      289 energy=     -166.0923373132
 tryconnect> Will not repeat search for TS      1 same as TS    289

 tryconnect> 60-iteration DNEB run for minima 177_S and 492_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    4.5779999999986387E-003
 Double-ended search iterations= 60 RMS= 0.0782 Dev= 12.02% S= 2.45 time= 0.00
 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=      0.01
 Energies:
  -166.83258894138143     

 >>>>>  Path run for ts 469 ...
 path> golden section + pushoff, energy, delta, step:     -166.958570317236       -0.125981375854508        0.199689437999062    
 Plus  side of path:                     129 steps. Energy=    -168.4662031       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.926108448576       -0.935195071942587E-01   -0.199689437999062    
 Minus side of path:                      83 steps. Energy=    -167.1600745       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4662031  1.6336         -166.8325889 0.32749         -167.1600745   1.722   1.540   2.107  18.034
        Known (#492)                                            *NEW* (Placed in 705)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 705 minima and 469 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    161 steps with      9 missing connections, weight=     63.885    
 decide> The unconnected minima in the chain and their distances are:
   495        2.48   567   462        1.80   697   658        0.83   698   698        2.89   237   506        0.75   545   510        1.70   249   249        1.75   202   612        2.11   261   705        0.59   177 
 

 tryconnect> 80-iteration DNEB run for minima 495_F and 567_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.0618999999998380E-002
 Double-ended search iterations= 80 RMS= 0.1592 Dev= 20.21% S= 5.49 time= 0.01
 Following    2 images are candidates for TS:    2    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -168.43924004364862     
  -167.84589342536327     

 >>>>>  Path run for ts 470 ...
 path> golden section + pushoff, energy, delta, step:     -168.506737915375       -0.674978717259762E-01    0.199689437999062    
 Plus  side of path:                     107 steps. Energy=    -170.2881138       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.449389505515       -0.101494618663196E-01   -0.126164607512372    
 Minus side of path:                      87 steps. Energy=    -169.3413446       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2881138  1.8489         -168.4392400 0.90210         -169.3413446   2.508   2.150   2.060  18.450
        *NEW* (Placed in 706)                                   *NEW* (Placed in 707)
 Connection established between members of the U set.

 >>>>>  Path run for ts 471 ...
 path> golden section + pushoff, energy, delta, step:     -167.850542244868       -0.464881950483687E-02    0.113155617500808    
 Plus  side of path:                      62 steps. Energy=    -167.8562676       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.870270976839       -0.243775514753963E-01   -0.197442190247286    
 Minus side of path:                      63 steps. Energy=    -167.8924282       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8562676 0.10374E-01     -167.8458934 0.46535E-01     -167.8924282   0.452   0.446   2.810  13.525
        *NEW* (Placed in 708)                                   *NEW* (Placed in 709)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 462_U and 697_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    4.4919999999990523E-003
 Double-ended search iterations= 60 RMS= 0.0485 Dev= 8.08% S= 2.42 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=      0.01
 Energies:
  -167.29928828606808     
 isnewts> transition state is the same as number      421 energy=     -167.2992882861
 tryconnect> Will not repeat search for TS      1 same as TS    421

 tryconnect> 40-iteration DNEB run for minima 658_U and 698_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6329999999982192E-003
 Double-ended search iterations= 40 RMS= 0.0505 Dev= 2.08% S= 0.94 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=      0.01
 Energies:
  -167.14109679275916     

 >>>>>  Path run for ts 472 ...
 path> golden section + pushoff, energy, delta, step:     -167.144751801755       -0.365500899553695E-02    0.101004999741443    
 Plus  side of path:                      76 steps. Energy=    -167.1513322       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.148712304100       -0.761551134056049E-02   -0.132815730004670    
 Minus side of path:                      90 steps. Energy=    -167.4693919       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1513322 0.10235E-01     -167.1410968 0.32830         -167.4693919   0.894   0.831   2.154  17.640
        Known (#698)                                            Known (#658)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 237_U and 698_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.0159999999999059E-002
 Double-ended search iterations= 100 RMS= 0.6140 Dev= 7.82% S= 7.91 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=      0.01
 Energies:
  -167.59479125578108     

 >>>>>  Path run for ts 473 ...
 path> golden section + pushoff, energy, delta, step:     -167.703712852520       -0.108921596738924        0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -169.3667632       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.627385254071       -0.325939982900536E-01   -0.153096966513003    
 Minus side of path:                     101 steps. Energy=    -167.8602691       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3667632  1.7720         -167.5947913 0.26548         -167.8602691   1.852   1.619   1.974  19.249
        *NEW* (Placed in 710)                                   *NEW* (Placed in 711)
 Connection established between members of the U set.

 checkpair> Energies of the minima in the pair   506  545 are the same - checking distance ...

 tryconnect> 40-iteration DNEB run for minima 506_U and 545_U using 2 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7090000000017369E-003
 Double-ended search iterations= 40 RMS= 0.0572 Dev= 0.19% S= 7.36 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=      0.01
 Energies:
  -168.22160536713133     
 isnewts> transition state is the same as number      353 energy=     -168.2216053671
 tryconnect> Will not repeat search for TS      1 same as TS    353

 tryconnect> 60-iteration DNEB run for minima 249_U and 510_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    4.0560000000020580E-003
 Double-ended search iterations= 60 RMS= 0.0660 Dev= 4.58% S= 2.90 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.09780295686934     
 isnewts> transition state is the same as number      440 energy=     -167.0978029569
 tryconnect> Will not repeat search for TS      1 same as TS    440

 tryconnect> 60-iteration DNEB run for minima 202_U and 249_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.9440000000006137E-003
 Double-ended search iterations= 60 RMS= 0.3841 Dev= 11.85% S= 3.02 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         24
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.12
 Energies:
  -167.52827637216097     
  -167.49138081191492     

 >>>>>  Path run for ts 474 ...
 path> golden section + pushoff, energy, delta, step:     -167.583394940076       -0.551185679151729E-01    0.182660449006234    
 Plus  side of path:                      62 steps. Energy=    -167.6251193       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.635324558723       -0.107048186562508       -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -168.0331518       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6251193 0.96843E-01     -167.5282764 0.50488         -168.0331518   1.051   0.995   4.215   9.016
        *NEW* (Placed in 712)                                   *NEW* (Placed in 713)
 Connection established between members of the U set.

 >>>>>  Path run for ts 475 ...
 path> golden section + pushoff, energy, delta, step:     -167.504047497014       -0.126666850995605E-01    0.150465843014436    
 Plus  side of path:                      83 steps. Energy=    -167.7617427       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.526818310792       -0.354374988766608E-01   -0.199689437999062    
 Minus side of path:                      88 steps. Energy=    -168.0424105       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7617427 0.27036         -167.4913808 0.55103         -168.0424105   1.288   1.096   2.114  17.976
        Known (#249)                                            Known (#687)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 261_U and 612_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    7.1159999999999002E-003
 Double-ended search iterations= 80 RMS= 0.0991 Dev= 12.03% S= 3.07 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:
  -166.13123668285672     
 isnewts> transition state is the same as number      288 energy=     -166.1312366829
 tryconnect> Will not repeat search for TS      1 same as TS    288

 tryconnect> 40-iteration DNEB run for minima 177_S and 705_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6350000000002751E-003
 Double-ended search iterations= 40 RMS= 0.0075 Dev= 3.17% S= 0.62 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=      0.00
 Energies:
  -167.02419916759877     

 >>>>>  Path run for ts 476 ...
 path> golden section + pushoff, energy, delta, step:     -167.077731124424       -0.535319568251964E-01    0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -167.1601662       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.029419151785       -0.521998418574299E-02   -0.106504495011106    
 Minus side of path:                      68 steps. Energy=    -167.0336081       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.1601662 0.13597         -167.0241992 0.94089E-02     -167.0336081   0.553   0.544   3.027  12.554
        Known (#705)                                            Known (#177)
 Unconnected minimum 705 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 25 >>>>>>>>>>>>>>>>>>>>> 713 minima and 476 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    161 steps with      6 missing connections, weight=     62.913    
 decide> The unconnected minima in the chain and their distances are:
   495        2.50   591   328        1.98   697   698        2.96   238   578        0.41   545   580        2.42   202   704        2.13   481 
 

 tryconnect> 100-iteration DNEB run for minima 495_F and 591_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.0477999999999099E-002
 Double-ended search iterations= 100 RMS= 0.1355 Dev= 8.56% S= 5.09 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=      0.02
 Energies:
  -165.97367097339853     

 >>>>>  Path run for ts 477 ...
 path> golden section + pushoff, energy, delta, step:     -166.085297859363       -0.111626885964171        0.199689437999062    
 Plus  side of path:                     118 steps. Energy=    -168.3085705       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.121404045955       -0.147733072556747       -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -166.6937365       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3085705  2.3349         -165.9736710 0.72007         -166.6937365   2.510   2.257   2.549  14.908
        *NEW* (Placed in 714)                                   *NEW* (Placed in 715)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 328_U and 697_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.7899999999986278E-003
 Double-ended search iterations= 60 RMS= 0.1497 Dev= 10.03% S= 3.21 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -168.42817030710899     

 >>>>>  Path run for ts 478 ...
 path> golden section + pushoff, energy, delta, step:     -168.445452573975       -0.172822668662889E-01    0.198300562507537    
 Plus  side of path:                     113 steps. Energy=    -169.3414962       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.459740668540       -0.315703614309086E-01   -0.199689437999062    
 Minus side of path:                     121 steps. Energy=    -169.9636945       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3414962 0.91333         -168.4281703  1.5355         -169.9636945   2.593   2.078   2.139  17.767
        *NEW* (Placed in 716)                                   *NEW* (Placed in 717)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 238_U and 698_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.3867000000001184E-002
 Double-ended search iterations= 100 RMS= 0.3757 Dev= 23.87% S= 8.71 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          7
 Converged to TS (number of iterations):          9
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -166.30347843790926     
  -167.81949586323017     

 >>>>>  Path run for ts 479 ...
 path> golden section + pushoff, energy, delta, step:     -166.312022834760       -0.854439685042507E-02    0.125306235250649    
 Plus  side of path:                      58 steps. Energy=    -166.3162307       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.322285989717       -0.188075518081234E-01   -0.187538820259521    
 Minus side of path:                      98 steps. Energy=    -168.8791773       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.3162307 0.12752E-01     -166.3034784  2.5757         -168.8791773   1.742   1.689   5.297   7.173
        *NEW* (Placed in 718)                                   *NEW* (Placed in 719)
 Connection established between members of the U set.

 >>>>>  Path run for ts 480 ...
 path> golden section + pushoff, energy, delta, step:     -167.830582573652       -0.110867104214947E-01    0.152091966766022    
 Plus  side of path:                      98 steps. Energy=    -170.0032985       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.829148429100       -0.965256586974306E-02   -0.133436854006893    
 Minus side of path:                      82 steps. Energy=    -167.8766279       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0032985  2.1838         -167.8194959 0.57132E-01     -167.8766279   1.760   1.593   2.614  14.540
        *NEW* (Placed in 720)                                   *NEW* (Placed in 721)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 545_U and 578_U using 2 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.3140000000007035E-003
 Double-ended search iterations= 31 RMS= 0.0009 Dev= 0.18% S= 0.42 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          3
 DNEB run yielded 1 true transition state(s) time=      0.00
 Energies:
  -168.22160536713102     
 isnewts> transition state is the same as number      353 energy=     -168.2216053671
 tryconnect> Will not repeat search for TS      1 same as TS    353

 tryconnect> 80-iteration DNEB run for minima 202_U and 580_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    7.2879999999990730E-003
 Double-ended search iterations= 80 RMS= 0.1439 Dev= 11.98% S= 4.89 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):          7
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.82890541932173     

 >>>>>  Path run for ts 481 ...
 path> golden section + pushoff, energy, delta, step:     -167.942401380944       -0.113495961622363        0.199689437999062    
 Plus  side of path:                     125 steps. Energy=    -169.9444396       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -167.872584152711       -0.436787333893278E-01   -0.197679438504966    
 Minus side of path:                     121 steps. Energy=    -169.4263829       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.9444396  2.1155         -167.8289054  1.5975         -169.4263829   2.700   1.526  13.816   2.751
        Known (#550)                                            Known (#690)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 481_S and 704_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    7.7930000000030475E-003
 Double-ended search iterations= 80 RMS= 0.0693 Dev= 6.75% S= 3.36 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.62825723912064     

 >>>>>  Path run for ts 482 ...
 path> golden section + pushoff, energy, delta, step:     -168.630820897717       -0.256365859681296E-02    0.107272246501316    
 Plus  side of path:                      72 steps. Energy=    -168.6457620       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.634450886299       -0.619364717798021E-02   -0.147597471259659    
 Minus side of path:                      77 steps. Energy=    -168.6567624       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6457620 0.17505E-01     -168.6282572 0.28505E-01     -168.6567624   0.588   0.568   1.830  20.768
        *NEW* (Placed in 722)                                   *NEW* (Placed in 723)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 26 >>>>>>>>>>>>>>>>>>>>> 723 minima and 482 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    164 steps with      9 missing connections, weight=     66.106    
 decide> The unconnected minima in the chain and their distances are:
   495        1.41   681   681        2.13   399   462        1.50   669   669        1.51   143   335        2.97   237   578        0.84   633   633        0.89   545   510        2.47   606   585        1.45   481 
 

 tryconnect> 40-iteration DNEB run for minima 495_F and 681_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.8250000000001876E-003
 Double-ended search iterations= 40 RMS= 0.0687 Dev= 3.88% S= 2.20 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=      0.01
 Energies:
  -168.47534862927714     

 >>>>>  Path run for ts 483 ...
 path> golden section + pushoff, energy, delta, step:     -168.529179728787       -0.538310995095514E-01    0.160606461263519    
 Plus  side of path:                      72 steps. Energy=    -168.9127750       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.525957335589       -0.506087063122607E-01   -0.157738089507833    
 Minus side of path:                      62 steps. Energy=    -168.5816150       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9127750 0.43743         -168.4753486 0.10627         -168.5816150   0.728   0.624  15.110   2.515
        Known (#565)                                            *NEW* (Placed in 724)
 Unconnected minimum 724 found its way to F set.

 tryconnect> 80-iteration DNEB run for minima 399_U and 681_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    9.3420000000001835E-003
 Double-ended search iterations= 80 RMS= 0.2712 Dev= 17.78% S= 5.94 time= 0.01
 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=      0.01
 Energies:
  -166.38350888467033     

 >>>>>  Path run for ts 484 ...
 path> golden section + pushoff, energy, delta, step:     -166.446230005581       -0.627211209105383E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -166.8172420       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.498459392029       -0.114950507358373       -0.199689437999062    
 Minus side of path:                     104 steps. Energy=    -169.9978092       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8172420 0.43373         -166.3835089  3.6143         -169.9978092   2.550   1.954   1.811  20.988
        Known (#680)                                            Known (#695)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 462_U and 669_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    4.1520000000012658E-003
 Double-ended search iterations= 60 RMS= 0.1145 Dev= 6.15% 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):          9
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.38142153805632     

 >>>>>  Path run for ts 485 ...
 path> golden section + pushoff, energy, delta, step:     -168.425640579555       -0.442190414985646E-01    0.199689437999062    
 Plus  side of path:                      63 steps. Energy=    -168.4822564       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.404585540899       -0.231640028426625E-01   -0.173762078761598    
 Minus side of path:                      70 steps. Energy=    -168.8096224       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4822564 0.10083         -168.3814215 0.42820         -168.8096224   1.056   0.977   2.755  13.793
        *NEW* (Placed in 725)                                   *NEW* (Placed in 726)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 143_U and 669_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.7510000000011701E-003
 Double-ended search iterations= 60 RMS= 0.0546 Dev= 1.99% S= 2.02 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          3
 DNEB run yielded 2 true transition state(s) time=      0.01
 Energies:
  -169.72653768184929     
  -170.07826025518347     

 >>>>>  Path run for ts 486 ...
 path> golden section + pushoff, energy, delta, step:     -169.833980408699       -0.107442726849314        0.199689437999062    
 Plus  side of path:                      56 steps. Energy=    -170.4710626       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.796759025082       -0.702213432329586E-01   -0.199689437999062    
 Minus side of path:                      68 steps. Energy=    -170.0205033       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4710626 0.74452         -169.7265377 0.29397         -170.0205033   1.337   1.258   1.674  22.694
        *NEW* (Placed in 727)                                   Known (#143)
 Connection established between members of the U set.

 >>>>>  Path run for ts 487 ...
 path> golden section + pushoff, energy, delta, step:     -170.112122796024       -0.338625408408575E-01    0.198063314249857    
 Plus  side of path:                      56 steps. Energy=    -170.4798594       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -170.142852361707       -0.645921065236053E-01   -0.199689437999062    
 Minus side of path:                      56 steps. Energy=    -170.4710626       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4798594 0.40160         -170.0782603 0.39280         -170.4710626   0.920   0.889  30.951   1.228
        Known (#669)                                            Known (#727)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 237_U and 335_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    1.0512000000002075E-002
 Double-ended search iterations= 100 RMS= 0.2338 Dev= 10.38% S= 8.45 time= 0.01
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          8
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -168.24160278975583     
  -167.52628753012127     

 >>>>>  Path run for ts 488 ...
 path> golden section + pushoff, energy, delta, step:     -168.306999224678       -0.653964349224339E-01    0.199689437999062    
 Plus  side of path:                      68 steps. Energy=    -168.5466376       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.324456647677       -0.828538579216627E-01   -0.199689437999062    
 Minus side of path:                     111 steps. Energy=    -168.6786708       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5466376 0.30503         -168.2416028 0.43707         -168.6786708   1.395   1.208   1.436  26.469
        *NEW* (Placed in 728)                                   *NEW* (Placed in 729)
 Connection established between members of the U set.

 >>>>>  Path run for ts 489 ...
 path> golden section + pushoff, energy, delta, step:     -167.544318740003       -0.180312098820536E-01    0.189164944008859    
 Plus  side of path:                     102 steps. Energy=    -168.3423877       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.531378644838       -0.509111471689039E-02   -0.137310225509908    
 Minus side of path:                      97 steps. Energy=    -167.7898234       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3423877 0.81610         -167.5262875 0.26354         -167.7898234   1.833   1.467   2.649  14.343
        *NEW* (Placed in 730)                                   Known (#289)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 578_U and 633_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6919999999984725E-003
 Double-ended search iterations= 40 RMS= 0.0096 Dev= 1.78% S= 0.92 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=      0.01
 Energies:
  -168.01218031680537     

 >>>>>  Path run for ts 490 ...
 path> golden section + pushoff, energy, delta, step:     -168.014323415179       -0.214309837315341E-02    0.783298879943378E-01
 Plus  side of path:                      70 steps. Energy=    -168.0237352       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.018941701323       -0.676138451777319E-02   -0.124922359505891    
 Minus side of path:                      90 steps. Energy=    -168.2223396       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0237352 0.11555E-01     -168.0121803 0.21016         -168.2223396   0.900   0.841   5.727   6.635
        Known (#633)                                            Known (#578)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 545_U and 633_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.6590000000000771E-003
 Double-ended search iterations= 40 RMS= 0.0273 Dev= 4.68% S= 1.11 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=      0.01
 Energies:
  -168.01218031680682     
 isnewts> transition state is the same as number      490 energy=     -168.0121803168
 tryconnect> Will not repeat search for TS      1 same as TS    490

 tryconnect> 80-iteration DNEB run for minima 510_U and 606_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    6.3180000000002678E-003
 Double-ended search iterations= 80 RMS= 0.1516 Dev= 8.98% S= 5.27 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -167.27436262102802     
  -167.06178456201644     
 isnewts> transition state is the same as number      355 energy=     -167.2743626210
 tryconnect> Will not repeat search for TS      1 same as TS    355
 isnewts> transition state is the same as number      414 energy=     -167.0617845620
 tryconnect> Will not repeat search for TS      2 same as TS    414

 tryconnect> 60-iteration DNEB run for minima 481_S and 585_U using 3 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    3.7330000000004304E-003
 Double-ended search iterations= 60 RMS= 0.1318 Dev= 2.24% S= 1.84 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=      0.02
 Energies:
  -167.74415541981574     
 isnewts> transition state is the same as number      383 energy=     -167.7441554198
 tryconnect> Will not repeat search for TS      1 same as TS    383
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 27 >>>>>>>>>>>>>>>>>>>>> 730 minima and 490 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    170 steps with      8 missing connections, weight=     55.833    
 decide> The unconnected minima in the chain and their distances are:
   724        2.19   591   462        1.62   668   335        2.25   728   729        2.13   237   632        1.13   544   580        1.75   249   687        1.84   202   517        2.17   481 
 

 tryconnect> 80-iteration DNEB run for minima 591_U and 724_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    6.4209999999995659E-003
 Double-ended search iterations= 80 RMS= 0.1716 Dev= 10.24% S= 4.09 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -167.12420890341755     

 >>>>>  Path run for ts 491 ...
 path> golden section + pushoff, energy, delta, step:     -167.155799540107       -0.315906366897991E-01    0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -168.9309905       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.134261758481       -0.100528550638614E-01   -0.145587471760587    
 Minus side of path:                     101 steps. Energy=    -168.4855306       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9309905  1.8068         -167.1242089  1.3613         -168.4855306   2.323   1.997   2.471  15.376
        *NEW* (Placed in 731)                                   *NEW* (Placed in 732)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 462_U and 668_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    5.3560000000025809E-003
 Double-ended search iterations= 60 RMS= 0.0457 Dev= 18.78% 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=      0.01
 Energies:
  -167.66271284253793     
 isnewts> transition state is the same as number      434 energy=     -167.6627128425
 tryconnect> Will not repeat search for TS      1 same as TS    434

 tryconnect> 80-iteration DNEB run for minima 335_U and 728_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    6.2529999999973995E-003
 Double-ended search iterations= 80 RMS= 0.1505 Dev= 5.27% S= 3.92 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=      0.01
 Energies:
  -168.44444924114478     

 >>>>>  Path run for ts 492 ...
 path> golden section + pushoff, energy, delta, step:     -168.510120126620       -0.656708854747308E-01    0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -168.9307452       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.488278781232       -0.438295400876143E-01   -0.161995336756862    
 Minus side of path:                     108 steps. Energy=    -168.8862126       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9307452 0.48630         -168.4444492 0.44176         -168.8862126   1.946   1.571   2.817  13.492
        *NEW* (Placed in 733)                                   *NEW* (Placed in 734)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 237_U and 729_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    6.9020000000001858E-003
 Double-ended search iterations= 80 RMS= 0.1812 Dev= 13.69% S= 4.49 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.80853761559862     

 >>>>>  Path run for ts 493 ...
 path> golden section + pushoff, energy, delta, step:     -167.836258908589       -0.277212929904351E-01    0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -168.6786708       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.809530300104       -0.992684505575880E-03   -0.734515167428700E-01
 Minus side of path:                      84 steps. Energy=    -167.8118830       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6786708 0.87013         -167.8085376 0.33454E-02     -167.8118830   1.226   1.141   3.305  11.498
        Known (#729)                                            *NEW* (Placed in 735)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 544_U and 632_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6690000000032512E-003
 Double-ended search iterations= 40 RMS= 0.0282 Dev= 0.39% 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=      0.01
 Energies:
  -168.95725625551808     

 >>>>>  Path run for ts 494 ...
 path> golden section + pushoff, energy, delta, step:     -168.976325292423       -0.190690369047672E-01    0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -169.2171781       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.972839121265       -0.155828657473762E-01   -0.196674438757985    
 Minus side of path:                      76 steps. Energy=    -169.1022713       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2171781 0.25992         -168.9572563 0.14502         -169.1022713   1.217   1.127   5.003   7.596
        Known (#632)                                            Known (#544)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 249_U and 580_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    4.1989999999998417E-003
 Double-ended search iterations= 60 RMS= 0.1679 Dev= 4.60% S= 3.39 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -167.09780295687057     
  -167.27436262102782     
 isnewts> transition state is the same as number      440 energy=     -167.0978029569
 tryconnect> Will not repeat search for TS      1 same as TS    440
 isnewts> transition state is the same as number      355 energy=     -167.2743626210
 tryconnect> Will not repeat search for TS      2 same as TS    355

 tryconnect> 60-iteration DNEB run for minima 202_U and 687_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.7529999999996733E-003
 Double-ended search iterations= 60 RMS= 0.1034 Dev= 8.82% S= 3.15 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):         11
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.96747810258938     

 >>>>>  Path run for ts 495 ...
 path> golden section + pushoff, energy, delta, step:     -167.968549717092       -0.107161450213766E-02    0.550336522421987E-01
 Plus  side of path:                      65 steps. Energy=    -167.9695025       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.021815430554       -0.543373279642765E-01   -0.199689437999062    
 Minus side of path:                      59 steps. Energy=    -168.1469992       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9695025 0.20244E-02     -167.9674781 0.17952         -168.1469992   0.471   0.464   5.365   7.083
        *NEW* (Placed in 736)                                   Known (#606)
 addnewmin> Distance between minima     0.246294 is less than tolerance
 addnewmin> Energies are     -167.9737930        -167.9695025    
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 481_S and 517_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    7.7080000000009363E-003
 Double-ended search iterations= 80 RMS= 0.3474 Dev= 12.00% S= 3.78 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=      0.01
 Energies:
  -165.55902110024209     
 isnewts> transition state is the same as number      336 energy=     -165.5590211002
 tryconnect> Will not repeat search for TS      1 same as TS    336
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 28 >>>>>>>>>>>>>>>>>>>>> 736 minima and 495 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    171 steps with      6 missing connections, weight=     52.238    
 decide> The unconnected minima in the chain and their distances are:
   724        2.25   399   462        1.67   727   698        2.34   728   735        1.91   237   607        2.44   736   612        1.08   481 
 

 tryconnect> 80-iteration DNEB run for minima 399_U and 724_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    8.1449999999989586E-003
 Double-ended search iterations= 80 RMS= 0.2189 Dev= 16.07% S= 5.32 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.10706901206947     
 isnewts> transition state is the same as number      461 energy=     -168.1070690121
 tryconnect> Will not repeat search for TS      1 same as TS    461

 tryconnect> 60-iteration DNEB run for minima 462_U and 727_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.3840000000017199E-003
 Double-ended search iterations= 60 RMS= 0.0959 Dev= 4.77% S= 2.63 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -167.59595556940641     

 >>>>>  Path run for ts 496 ...
 path> golden section + pushoff, energy, delta, step:     -167.606466896173       -0.105113267661352E-01    0.110761742261045    
 Plus  side of path:                     109 steps. Energy=    -170.4798594       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.682226456653       -0.862708872468261E-01   -0.199689437999062    
 Minus side of path:                     165 steps. Energy=    -170.9516140       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.4798594  2.8839         -167.5959556  3.3557         -170.9516140   3.677   2.988   2.487  15.281
        Known (#669)                                            *NEW* (Placed in 737)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 698_U and 728_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    6.8419999999989045E-003
 Double-ended search iterations= 80 RMS= 0.2827 Dev= 5.99% S= 4.09 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=      0.01
 Energies:
  -168.44444924114549     
 isnewts> transition state is the same as number      492 energy=     -168.4444492411
 tryconnect> Will not repeat search for TS      1 same as TS    492

 tryconnect> 60-iteration DNEB run for minima 237_U and 735_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.7130000000011876E-003
 Double-ended search iterations= 60 RMS= 0.4796 Dev= 7.81% S= 3.56 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=      0.17
 Energies:
  -166.96109809372737     
  -168.88724729351321     

 >>>>>  Path run for ts 497 ...
 path> golden section + pushoff, energy, delta, step:     -167.050998958880       -0.899008651521740E-01    0.199689437999062    
 Plus  side of path:                     108 steps. Energy=    -170.2355578       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.069174575201       -0.108076481473915       -0.199689437999062    
 Minus side of path:                      62 steps. Energy=    -167.6028211       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2355578  3.2745         -166.9610981 0.64172         -167.6028211   1.866   1.663   2.588  14.681
        *NEW* (Placed in 738)                                   Known (#237)
 Connection established between members of the U set.

 >>>>>  Path run for ts 498 ...
 path> golden section + pushoff, energy, delta, step:     -168.897220146292       -0.997285277921378E-02    0.159985337260518    
 Plus  side of path:                      79 steps. Energy=    -169.0334789       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.921346170394       -0.340988768806483E-01   -0.199689437999062    
 Minus side of path:                      92 steps. Energy=    -169.9012705       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0334789 0.14623         -168.8872473  1.0140         -169.9012705   1.992   1.785   2.663  14.267
        *NEW* (Placed in 739)                                   *NEW* (Placed in 740)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 607_U and 736_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    7.4999999999967315E-003
 Double-ended search iterations= 80 RMS= 0.1917 Dev= 8.55% S= 4.60 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -168.73902598410314     
  -167.06178456201988     
 isnewts> transition state is the same as number      414 energy=     -167.0617845620
 tryconnect> Will not repeat search for TS      2 same as TS    414

 >>>>>  Path run for ts 499 ...
 path> golden section + pushoff, energy, delta, step:     -168.746241845098       -0.721586099439264E-02    0.132194606000627    
 Plus  side of path:                      93 steps. Energy=    -168.8034612       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.749303295427       -0.102773113236481E-01   -0.149844719011997    
 Minus side of path:                      69 steps. Energy=    -168.7593173       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8034612 0.64435E-01     -168.7390260 0.20291E-01     -168.7593173   0.665   0.634   5.515   6.891
        *NEW* (Placed in 741)                                   *NEW* (Placed in 742)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 481_S and 612_U using 3 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant     0.7013798802    
 Time to go through NEB:    3.6109999999993647E-003
 Double-ended search iterations= 60 RMS= 0.0659 Dev= 4.70% S= 1.40 time= 0.00
 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=      0.03
 Energies:
  -167.22134855623733     

 >>>>>  Path run for ts 500 ...
 path> golden section + pushoff, energy, delta, step:     -167.232072126919       -0.107235706814777E-01    0.142956348262234    
 Plus  side of path:                      86 steps. Energy=    -167.8613732       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.251384341168       -0.300357849302770E-01   -0.199689437999062    
 Minus side of path:                      91 steps. Energy=    -168.0938142       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8613732 0.64002         -167.2213486 0.87247         -168.0938142   2.011   1.664   2.000  19.004
        *NEW* (Placed in 743)                                   *NEW* (Placed in 744)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 29 >>>>>>>>>>>>>>>>>>>>> 744 minima and 500 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    182 steps with     10 missing connections, weight=     53.387    
 decide> The unconnected minima in the chain and their distances are:
   724        1.00   681   696        1.98   567   462        0.96   726   726        1.20   669   335        1.32   721   721        2.09   728   735        1.81   738   510        2.47   736   612        1.57   743   743        1.09   481 
 

 tryconnect> 40-iteration DNEB run for minima 681_U and 724_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.6390000000008342E-003
 Double-ended search iterations= 40 RMS= 0.0206 Dev= 2.50% S= 1.13 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=      0.02
 Energies:
  -168.10706901206979     
 isnewts> transition state is the same as number      461 energy=     -168.1070690121
 tryconnect> Will not repeat search for TS      1 same as TS    461

 tryconnect> 60-iteration DNEB run for minima 567_U and 696_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.9950000000033015E-003
 Double-ended search iterations= 60 RMS= 0.1198 Dev= 5.97% S= 2.76 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=      0.14
 Energies:
  -167.81465000923359     

 >>>>>  Path run for ts 501 ...
 path> golden section + pushoff, energy, delta, step:     -167.913043721430       -0.983937121968665E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -169.0719123       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.892996829216       -0.783468199827553E-01   -0.199689437999062    
 Minus side of path:                     138 steps. Energy=    -169.2733968       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.0719123  1.2573         -167.8146500  1.4587         -169.2733968   2.810   2.389   1.741  21.822
        *NEW* (Placed in 745)                                   *NEW* (Placed in 746)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 462_U and 726_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6330000000017719E-003
 Double-ended search iterations= 40 RMS= 0.0116 Dev= 0.75% S= 0.99 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=      0.01
 Energies:
  -167.56576167203636     

 >>>>>  Path run for ts 502 ...
 path> golden section + pushoff, energy, delta, step:     -167.592305378399       -0.265437063628724E-01    0.199689437999062    
 Plus  side of path:                      64 steps. Energy=    -168.8096224       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.568789405342       -0.302773330568584E-02   -0.835921349913910E-01
 Minus side of path:                      57 steps. Energy=    -167.5697963       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8096224  1.2439         -167.5657617 0.40347E-02     -167.5697963   0.974   0.957   3.889   9.772
        Known (#726)                                            Known (#462)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 669_U and 726_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.7019999999980939E-003
 Double-ended search iterations= 40 RMS= 0.1144 Dev= 5.71% S= 1.81 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=      0.01
 Energies:
  -168.25365497362031     

 >>>>>  Path run for ts 503 ...
 path> golden section + pushoff, energy, delta, step:     -168.331742253795       -0.780872801749979E-01    0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -168.8096224       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.361455164523       -0.107800190902708       -0.199689437999062    
 Minus side of path:                      95 steps. Energy=    -170.4798594       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8096224 0.55597         -168.2536550  2.2262         -170.4798594   1.985   1.200   5.268   7.213
        Known (#726)                                            Known (#669)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 335_U and 721_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7540000000018097E-003
 Double-ended search iterations= 40 RMS= 0.0681 Dev= 0.55% S= 1.80 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.48465688860747     

 >>>>>  Path run for ts 504 ...
 path> golden section + pushoff, energy, delta, step:     -167.496143715163       -0.114868265556538E-01    0.114160617248351    
 Plus  side of path:                      84 steps. Energy=    -170.0032985       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.534783961096       -0.501270724884932E-01   -0.199689437999062    
 Minus side of path:                      67 steps. Energy=    -167.6054353       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0032985  2.5186         -167.4846569 0.12078         -167.6054353   1.683   1.498   2.925  12.990
        Known (#720)                                            Known (#335)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 721_U and 728_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    6.5600000000003433E-003
 Double-ended search iterations= 80 RMS= 0.2298 Dev= 11.01% S= 4.17 time= 0.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         21
 DNEB run yielded 1 true transition state(s) time=      0.08
 Energies:
  -168.62757854284834     

 >>>>>  Path run for ts 505 ...
 path> golden section + pushoff, energy, delta, step:     -168.650656945052       -0.230784022041348E-01    0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -168.7489722       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.627782325938       -0.203783089745002E-03   -0.343685399919175E-01
 Minus side of path:                      68 steps. Energy=    -168.6278378       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7489722 0.12139         -168.6275785 0.25921E-03     -168.6278378   0.651   0.646   6.468   5.875
        *NEW* (Placed in 747)                                   *NEW* (Placed in 748)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 735_U and 738_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    5.5620000000011771E-003
 Double-ended search iterations= 60 RMS= 0.1257 Dev= 7.94% S= 2.75 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=      0.02
 Energies:
  -168.06548392332581     

 >>>>>  Path run for ts 506 ...
 path> golden section + pushoff, energy, delta, step:     -168.077369036725       -0.118851133989324E-01    0.189786068011859    
 Plus  side of path:                     107 steps. Energy=    -170.8346768       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.071437153875       -0.595323054963615E-02   -0.157738089507833    
 Minus side of path:                     106 steps. Energy=    -169.8056052       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.8346768  2.7692         -168.0654839  1.7401         -169.8056052   2.699   2.020   1.856  20.474
        *NEW* (Placed in 749)                                   *NEW* (Placed in 750)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 510_U and 736_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    6.2010000000007892E-003
 Double-ended search iterations= 80 RMS= 0.1544 Dev= 12.30% S= 5.18 time= 0.01
 Following    2 images are candidates for TS:    1    4  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -167.89680661000727     
  -167.70183465718043     

 >>>>>  Path run for ts 507 ...
 path> golden section + pushoff, energy, delta, step:     -167.903716586472       -0.690997646429992E-02    0.740726407453083E-01
 Plus  side of path:                      63 steps. Energy=    -167.9060563       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.021418150903       -0.124611540895359       -0.199689437999062    
 Minus side of path:                      96 steps. Energy=    -169.8475007       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9060563 0.92497E-02     -167.8968066  1.9507         -169.8475007   1.354   1.324   3.194  11.899
        Known (#607)                                            Known (#511)
 Connection established between members of the U set.

 >>>>>  Path run for ts 508 ...
 path> golden section + pushoff, energy, delta, step:     -167.729254796242       -0.274201390618600E-01    0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -168.1232233       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.750687726927       -0.488530697468263E-01   -0.199689437999062    
 Minus side of path:                      81 steps. Energy=    -169.0626495       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1232233 0.42139         -167.7018347  1.3608         -169.0626495   1.991   1.598   4.609   8.244
        Known (#648)                                            Known (#662)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 612_U and 743_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.6509999999978504E-003
 Double-ended search iterations= 60 RMS= 0.0919 Dev= 10.55% S= 2.41 time= 0.00
 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=      0.01
 Energies:
  -167.14241645724965     

 >>>>>  Path run for ts 509 ...
 path> golden section + pushoff, energy, delta, step:     -167.228782320097       -0.863658628469466E-01    0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -168.9146704       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.298361229387       -0.155944772136934       -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -167.8927037       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9146704  1.7723         -167.1424165 0.75029         -167.8927037   2.129   1.791  11.233   3.383
        *NEW* (Placed in 751)                                   Known (#612)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 481_S and 743_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6840000000009070E-003
 Double-ended search iterations= 40 RMS= 0.0549 Dev= 1.77% S= 1.23 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=      0.01
 Energies:
  -166.93040067256140     

 >>>>>  Path run for ts 510 ...
 path> golden section + pushoff, energy, delta, step:     -167.003025212470       -0.726245399084462E-01    0.199689437999062    
 Plus  side of path:                      86 steps. Energy=    -167.8613732       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.946746595428       -0.163459228669751E-01   -0.128174607006897    
 Minus side of path:                      73 steps. Energy=    -166.9585372       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8613732 0.93097         -166.9304007 0.28137E-01     -166.9585372   1.144   1.091   5.449   6.974
        Known (#743)                                            Known (#481)
 Unconnected minimum 743 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 30 >>>>>>>>>>>>>>>>>>>>> 751 minima and 510 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    182 steps with      5 missing connections, weight=     43.442    
 decide> The unconnected minima in the chain and their distances are:
   724        2.35   567   721        2.89   237   607        2.29   663   649        0.25   736   751        1.34   743 
 

 tryconnect> 80-iteration DNEB run for minima 567_U and 724_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    9.4110000000000582E-003
 Double-ended search iterations= 80 RMS= 0.1417 Dev= 18.59% S= 4.12 time= 0.01
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):         18
 DNEB run yielded 2 true transition state(s) time=      0.09
 Energies:
  -167.34505477119546     
  -167.98267403140625     

 >>>>>  Path run for ts 511 ...
 path> golden section + pushoff, energy, delta, step:     -167.397734233544       -0.526794623488911E-01    0.199689437999062    
 Plus  side of path:                     116 steps. Energy=    -168.5232868       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.407396599595       -0.623418283993544E-01   -0.199689437999062    
 Minus side of path:                     122 steps. Energy=    -168.5167823       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5232868  1.1782         -167.3450548  1.1717         -168.5167823   2.532   2.128   1.865  20.375
        *NEW* (Placed in 752)                                   *NEW* (Placed in 753)
 Connection established between members of the U set.

 >>>>>  Path run for ts 512 ...
 path> golden section + pushoff, energy, delta, step:     -168.036041066512       -0.533670351061915E-01    0.185528820764301    
 Plus  side of path:                      74 steps. Energy=    -169.6966121       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.133093395987       -0.150419364581097       -0.199689437999062    
 Minus side of path:                      56 steps. Energy=    -170.5365092       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6966121  1.7139         -167.9826740  2.5538         -170.5365092   2.215   1.986   1.745  21.777
        Known (#593)                                            *NEW* (Placed in 754)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 237_U and 721_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.3306000000000040E-002
 Double-ended search iterations= 100 RMS= 0.3236 Dev= 12.47% S= 7.71 time= 0.01
 Following    2 images are candidates for TS:    2    4  
 Converged to TS (number of iterations):          9
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.04
 Energies:
  -168.39938504518256     
  -167.85273759483394     

 >>>>>  Path run for ts 513 ...
 path> golden section + pushoff, energy, delta, step:     -168.530978403257       -0.131593358074667        0.199689437999062    
 Plus  side of path:                      62 steps. Energy=    -170.0638874       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.571044681032       -0.171659635849693       -0.199689437999062    
 Minus side of path:                      56 steps. Energy=    -170.4428967       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.0638874  1.6645         -168.3993850  2.0435         -170.4428967   1.666   1.506  14.420   2.635
        *NEW* (Placed in 755)                                   *NEW* (Placed in 756)
 Connection established between members of the U set.

 >>>>>  Path run for ts 514 ...
 path> golden section + pushoff, energy, delta, step:     -167.854257243121       -0.151964828688733E-02    0.101004999741443    
 Plus  side of path:                     100 steps. Energy=    -168.1527442       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.873162586365       -0.204249915309731E-01   -0.199689437999062    
 Minus side of path:                      98 steps. Energy=    -168.7209564       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1527442 0.30001         -167.8527376 0.86822         -168.7209564   2.073   1.776   2.370  16.032
        Known (#630)                                            *NEW* (Placed in 757)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 607_U and 663_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    6.7090000000007421E-003
 Double-ended search iterations= 80 RMS= 0.3184 Dev= 4.53% S= 4.72 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=      0.01
 Energies:
  -166.66084703986201     

 >>>>>  Path run for ts 515 ...
 path> golden section + pushoff, energy, delta, step:     -166.712246135102       -0.513990952400718E-01    0.199689437999062    
 Plus  side of path:                      89 steps. Energy=    -168.9513398       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.675152260937       -0.143052210749488E-01   -0.152859718255323    
 Minus side of path:                      92 steps. Energy=    -166.8986120       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9513398  2.2905         -166.6608470 0.23776         -166.8986120   1.800   1.487   2.120  17.925
        *NEW* (Placed in 758)                                   *NEW* (Placed in 759)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 649_U and 736_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.3620000000003074E-003
 Double-ended search iterations= 31 RMS= 0.0008 Dev= 0.11% S= 0.25 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=      0.00
 Energies:
  -167.96715435551124     

 >>>>>  Path run for ts 516 ...
 path> golden section + pushoff, energy, delta, step:     -167.968612490332       -0.145813482063772E-02    0.787137637392284E-01
 Plus  side of path:                      64 steps. Energy=    -167.9695025       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.971777000150       -0.462264463897100E-02   -0.115018989510074    
 Minus side of path:                      68 steps. Energy=    -167.9737930       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9695025 0.23482E-02     -167.9671544 0.66387E-02     -167.9737930   0.247   0.246   3.869   9.822
        Known (#736)                                            Known (#649)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 743_S and 751_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6469999999983997E-003
 Double-ended search iterations= 40 RMS= 0.0392 Dev= 2.07% S= 1.60 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=      0.02
 Energies:
  -167.79691138596098     

 >>>>>  Path run for ts 517 ...
 path> golden section + pushoff, energy, delta, step:     -167.817926152186       -0.210147662253632E-01    0.141567472769933    
 Plus  side of path:                      86 steps. Energy=    -168.9146704       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.809193236898       -0.122818509371427E-01   -0.116791740753152    
 Minus side of path:                      71 steps. Energy=    -167.8613732       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9146704  1.1178         -167.7969114 0.64462E-01     -167.8613732   1.477   1.344   1.974  19.246
        Known (#751)                                            Known (#743)
 Unconnected minimum 751 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 31 >>>>>>>>>>>>>>>>>>>>> 759 minima and 517 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    183 steps with      6 missing connections, weight=     37.186    
 decide> The unconnected minima in the chain and their distances are:
   724        2.37   621   721        1.17   600   600        2.58   699   700        0.68   238   607        1.89   759   758        0.33   662 
 

 tryconnect> 80-iteration DNEB run for minima 621_U and 724_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    8.1030000000019697E-003
 Double-ended search iterations= 80 RMS= 0.2379 Dev= 15.61% S= 5.62 time= 0.01
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.61297370172971     

 >>>>>  Path run for ts 518 ...
 path> golden section + pushoff, energy, delta, step:     -168.648200109836       -0.352264081059559E-01    0.199689437999062    
 Plus  side of path:                      55 steps. Energy=    -168.7505955       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.624644603434       -0.116709017042638E-01   -0.141567472769933    
 Minus side of path:                      66 steps. Energy=    -169.6966121       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7505955 0.13762         -168.6129737  1.0836         -169.6966121   1.058   0.972   6.046   6.285
        Known (#694)                                            Known (#593)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 600_U and 721_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7439999999986355E-003
 Double-ended search iterations= 40 RMS= 0.0752 Dev= 2.69% S= 1.45 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.55585241213728     

 >>>>>  Path run for ts 519 ...
 path> golden section + pushoff, energy, delta, step:     -167.577378150755       -0.215257386174699E-01    0.171130955263031    
 Plus  side of path:                      85 steps. Energy=    -167.7898234       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.567738948033       -0.118865358958544E-01   -0.147597471259659    
 Minus side of path:                      81 steps. Energy=    -167.5855652       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7898234 0.23397         -167.5558524 0.29713E-01     -167.5855652   0.839   0.786  12.605   3.015
        Known (#289)                                            *NEW* (Placed in 760)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 600_U and 699_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.1009999999998854E-002
 Double-ended search iterations= 100 RMS= 0.4567 Dev= 7.60% S= 6.75 time= 0.01
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.07
 Energies:
  -167.34762377066312     
  -168.53426095501916     

 >>>>>  Path run for ts 520 ...
 path> golden section + pushoff, energy, delta, step:     -167.425389095249       -0.777653245859824E-01    0.199689437999062    
 Plus  side of path:                      84 steps. Energy=    -168.0307014       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.409588275135       -0.619645044721722E-01   -0.199689437999062    
 Minus side of path:                     109 steps. Energy=    -168.0314833       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0307014 0.68308         -167.3476238 0.68386         -168.0314833   1.837   1.580   2.159  17.603
        *NEW* (Placed in 761)                                   *NEW* (Placed in 762)
 Connection established between members of the U set.

 >>>>>  Path run for ts 521 ...
 path> golden section + pushoff, energy, delta, step:     -168.551925218674       -0.176642636544102E-01    0.158359213510056    
 Plus  side of path:                      77 steps. Energy=    -168.7568260       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.572136684140       -0.378757291212537E-01   -0.199689437999062    
 Minus side of path:                      91 steps. Energy=    -169.2258991       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7568260 0.22257         -168.5342610 0.69164         -169.2258991   1.421   1.323   4.473   8.495
        *NEW* (Placed in 763)                                   *NEW* (Placed in 764)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 238_U and 700_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6449999999998965E-003
 Double-ended search iterations= 40 RMS= 0.0154 Dev= 2.46% S= 0.75 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=      0.00
 Energies:
  -165.89050794344743     

 >>>>>  Path run for ts 522 ...
 path> golden section + pushoff, energy, delta, step:     -166.038645926859       -0.148137983411289        0.199689437999062    
 Plus  side of path:                      52 steps. Energy=    -166.1044716       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.991506373904       -0.100998430456087       -0.199689437999062    
 Minus side of path:                      60 steps. Energy=    -166.3265250       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.1044716 0.21396         -165.8905079 0.43602         -166.3265250   0.723   0.676  15.700   2.420
        Known (#700)                                            Known (#238)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 607_U and 759_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.1429999999991196E-003
 Double-ended search iterations= 60 RMS= 0.1882 Dev= 11.29% S= 3.29 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.89680661000682     
 isnewts> transition state is the same as number      507 energy=     -167.8968066100
 tryconnect> Will not repeat search for TS      1 same as TS    507

 tryconnect> 40-iteration DNEB run for minima 662_S and 758_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8626087844    
 Time to go through NEB:    1.0350000000016735E-003
 Double-ended search iterations= 25 RMS= 0.0010 Dev= 0.22% S= 0.33 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=      0.00
 Energies:
  -168.94991933507939     

 >>>>>  Path run for ts 523 ...
 path> golden section + pushoff, energy, delta, step:     -168.951003760609       -0.108442552996735E-02    0.448930339916442E-01
 Plus  side of path:                      48 steps. Energy=    -168.9513398       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.014646836720       -0.647275016409594E-01   -0.199689437999062    
 Minus side of path:                      54 steps. Energy=    -169.0626495       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9513398 0.14205E-02     -168.9499193 0.11273         -169.0626495   0.331   0.329   8.577   4.430
        Known (#758)                                            Known (#662)
 Unconnected minimum 758 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 32 >>>>>>>>>>>>>>>>>>>>> 764 minima and 523 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    185 steps with      5 missing connections, weight=     34.788    
 decide> The unconnected minima in the chain and their distances are:
   565        0.50   731   732        2.35   591   721        0.82   289   760        2.55   699   510        2.03   759 
 

 tryconnect> 40-iteration DNEB run for minima 565_F and 731_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7390000000006012E-003
 Double-ended search iterations= 40 RMS= 0.0078 Dev= 1.14% S= 0.52 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=      0.00
 Energies:
  -168.83486594745116     

 >>>>>  Path run for ts 524 ...
 path> golden section + pushoff, energy, delta, step:     -168.874178671268       -0.393127238172326E-01    0.144582472013258    
 Plus  side of path:                      54 steps. Energy=    -168.9309905       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.858904715172       -0.240387677204126E-01   -0.119660112508409    
 Minus side of path:                      57 steps. Energy=    -168.9127750       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9309905 0.96125E-01     -168.8348659 0.77909E-01     -168.9127750   0.517   0.497  28.990   1.311
        Known (#731)                                            Known (#565)
 Unconnected minimum 731 found its way to F set.

 tryconnect> 80-iteration DNEB run for minima 591_U and 732_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    8.1729999999993197E-003
 Double-ended search iterations= 80 RMS= 0.1123 Dev= 6.38% S= 4.32 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -169.01579872791140     

 >>>>>  Path run for ts 525 ...
 path> golden section + pushoff, energy, delta, step:     -169.067644090553       -0.518453626419557E-01    0.199689437999062    
 Plus  side of path:                      95 steps. Energy=    -169.6301028       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.023489829926       -0.769110201460421E-02   -0.121670112005662    
 Minus side of path:                      95 steps. Energy=    -169.9879428       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.6301028 0.61430         -169.0157987 0.97214         -169.9879428   2.014   1.698   1.911  19.883
        *NEW* (Placed in 765)                                   *NEW* (Placed in 766)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 289_U and 721_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6789999999993199E-003
 Double-ended search iterations= 40 RMS= 0.0224 Dev= 1.90% S= 0.95 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=      0.00
 Energies:
  -167.65218409447618     

 >>>>>  Path run for ts 526 ...
 path> golden section + pushoff, energy, delta, step:     -167.696027313848       -0.438432193717233E-01    0.180029325509138    
 Plus  side of path:                     100 steps. Energy=    -168.0442503       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.726621567186       -0.744374727102581E-01   -0.199689437999062    
 Minus side of path:                      80 steps. Energy=    -167.7898234       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0442503 0.39207         -167.6521841 0.13764         -167.7898234   1.032   0.915   2.075  18.311
        *NEW* (Placed in 767)                                   Known (#289)
 Connection established between members of the U set.

 tryconnect> 100-iteration DNEB run for minima 699_U and 760_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    1.0186999999998392E-002
 Double-ended search iterations= 100 RMS= 0.2800 Dev= 8.28% S= 6.91 time= 0.01
 Following    2 images are candidates for TS:    2    5  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -166.83828509487253     
  -168.68325046515500     

 >>>>>  Path run for ts 527 ...
 path> golden section + pushoff, energy, delta, step:     -166.876262903737       -0.379778088645253E-01    0.199689437999062    
 Plus  side of path:                     126 steps. Energy=    -167.4098654       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.881513354288       -0.432282594154003E-01   -0.199689437999062    
 Minus side of path:                      78 steps. Energy=    -167.0192607       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4098654 0.57158         -166.8382851 0.18098         -167.0192607   1.654   1.437   2.266  16.770
        *NEW* (Placed in 768)                                   *NEW* (Placed in 769)
 Connection established between members of the U set.

 >>>>>  Path run for ts 528 ...
 path> golden section + pushoff, energy, delta, step:     -168.714794071594       -0.315436064389303E-01    0.163000336510077    
 Plus  side of path:                      65 steps. Energy=    -168.7454939       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.715766651955       -0.325161868001658E-01   -0.199305562254519    
 Minus side of path:                      81 steps. Energy=    -169.2488104       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7454939 0.62243E-01     -168.6832505 0.56556         -169.2488104   0.994   0.952   5.077   7.485
        *NEW* (Placed in 770)                                   *NEW* (Placed in 771)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 510_U and 759_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    6.9809999999996819E-003
 Double-ended search iterations= 80 RMS= 0.0757 Dev= 14.34% S= 3.83 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=      0.01
 Energies:
  -166.79136451132595     
 isnewts> transition state is the same as number      308 energy=     -166.7913645113
 tryconnect> Will not repeat search for TS      1 same as TS    308
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 33 >>>>>>>>>>>>>>>>>>>>> 771 minima and 528 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    186 steps with      4 missing connections, weight=     36.119    
 decide> The unconnected minima in the chain and their distances are:
   731        2.40   591   721        1.02   767   760        2.63   700   580        2.14   759 
 

 tryconnect> 80-iteration DNEB run for minima 591_U and 731_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    7.7309999999997103E-003
 Double-ended search iterations= 80 RMS= 0.0889 Dev= 6.06% S= 3.92 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=      0.30
 Energies:
  -166.88591143210851     

 >>>>>  Path run for ts 529 ...
 path> golden section + pushoff, energy, delta, step:     -166.986728944516       -0.100817512407900        0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -168.1944845       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.960898236279       -0.749868041709760E-01   -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -167.3355384       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1944845  1.3086         -166.8859114 0.44963         -167.3355384   1.502   1.386   3.142  12.096
        *NEW* (Placed in 772)                                   *NEW* (Placed in 773)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 721_U and 767_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7439999999986355E-003
 Double-ended search iterations= 40 RMS= 0.0504 Dev= 4.78% S= 1.19 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=      0.01
 Energies:
  -167.81949586322906     
 isnewts> transition state is the same as number      480 energy=     -167.8194958632
 tryconnect> Will not repeat search for TS      1 same as TS    480

 tryconnect> 100-iteration DNEB run for minima 700_U and 760_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.604706439    
 Time to go through NEB:    1.1144000000001597E-002
 Double-ended search iterations= 100 RMS= 0.4247 Dev= 14.41% S= 8.71 time= 0.01
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         10
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -168.11226236812149     
  -166.51644999451142     

 >>>>>  Path run for ts 530 ...
 path> golden section + pushoff, energy, delta, step:     -168.230999229489       -0.118736861367864        0.199689437999062    
 Plus  side of path:                      81 steps. Energy=    -170.1019396       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.246336756090       -0.134074387968383       -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -169.3504588       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.1019396  1.9897         -168.1122624  1.2382         -169.3504588   1.934   1.579  13.816   2.750
        *NEW* (Placed in 774)                                   *NEW* (Placed in 775)
 Connection established between members of the U set.

 >>>>>  Path run for ts 531 ...
 path> golden section + pushoff, energy, delta, step:     -166.625959468676       -0.109509474164753        0.199689437999062    
 Plus  side of path:                      88 steps. Energy=    -167.5855652       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.598023087153       -0.815730926418610E-01   -0.199689437999062    
 Minus side of path:                     107 steps. Energy=    -168.7454939       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5855652  1.0691         -166.5164500  2.2290         -168.7454939   2.283   1.994   2.126  17.873
        Known (#760)                                            Known (#770)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 580_U and 759_S using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    7.0080000000025677E-003
 Double-ended search iterations= 80 RMS= 0.0723 Dev= 13.96% S= 3.87 time= 0.01
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.38610434960930     

 >>>>>  Path run for ts 532 ...
 path> golden section + pushoff, energy, delta, step:     -167.397401762541       -0.112974129312136E-01    0.140709100509681    
 Plus  side of path:                     101 steps. Energy=    -167.6624503       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.421601456873       -0.354971072641206E-01   -0.199689437999062    
 Minus side of path:                     106 steps. Energy=    -169.8475007       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6624503 0.27635         -167.3861043  2.4614         -169.8475007   2.423   1.817   2.968  12.801
        *NEW* (Placed in 776)                                   Known (#511)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 34 >>>>>>>>>>>>>>>>>>>>> 776 minima and 532 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    187 steps with      6 missing connections, weight=     32.962    
 decide> The unconnected minima in the chain and their distances are:
   731        2.42   399   721        1.10   760   771        1.64   775   774        1.58   710   711        1.08   237   776        1.74   759 
 

 tryconnect> 80-iteration DNEB run for minima 399_U and 731_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    7.5470000000024129E-003
 Double-ended search iterations= 80 RMS= 0.2275 Dev= 11.11% S= 5.53 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=      0.01
 Energies:
  -166.70427235695789     

 >>>>>  Path run for ts 533 ...
 path> golden section + pushoff, energy, delta, step:     -166.750229347402       -0.459569904444947E-01    0.199689437999062    
 Plus  side of path:                     108 steps. Energy=    -168.3573075       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.758566564661       -0.542942077032365E-01   -0.195048315007870    
 Minus side of path:                     122 steps. Energy=    -169.9978092       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3573075  1.6530         -166.7042724  3.2935         -169.9978092   3.416   2.548   1.920  19.787
        *NEW* (Placed in 777)                                   Known (#695)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 721_U and 760_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.7519999999997538E-003
 Double-ended search iterations= 40 RMS= 0.1031 Dev= 2.97% S= 1.48 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.74534228517598     

 >>>>>  Path run for ts 534 ...
 path> golden section + pushoff, energy, delta, step:     -167.799989005191       -0.546467200146878E-01    0.199689437999062    
 Plus  side of path:                      72 steps. Energy=    -168.0442503       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.844552922809       -0.992106376330923E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -170.0032985       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.0442503 0.29891         -167.7453423  2.2580         -170.0032985   1.583   1.454   2.673  14.217
        Known (#767)                                            Known (#720)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 771_U and 775_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    3.7299999999973465E-003
 Double-ended search iterations= 60 RMS= 0.0931 Dev= 11.58% S= 2.33 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=      0.01
 Energies:
  -168.27544299892190     

 >>>>>  Path run for ts 535 ...
 path> golden section + pushoff, energy, delta, step:     -168.344613637701       -0.691706387789566E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -169.3244009       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.344720572538       -0.692775736164890E-01   -0.199689437999062    
 Minus side of path:                     115 steps. Energy=    -169.2488104       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3244009  1.0490         -168.2754430 0.97337         -169.2488104   1.822   1.525   3.025  12.561
        *NEW* (Placed in 778)                                   Known (#771)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 710_U and 774_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.9639999999998565E-003
 Double-ended search iterations= 60 RMS= 0.1200 Dev= 9.60% S= 2.31 time= 0.00
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -168.62563335390107     

 >>>>>  Path run for ts 536 ...
 path> golden section + pushoff, energy, delta, step:     -168.637547550625       -0.119141967242058E-01    0.191174943505203    
 Plus  side of path:                     101 steps. Energy=    -169.7121602       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.627794750265       -0.216139636427215E-02   -0.937327532465745E-01
 Minus side of path:                      77 steps. Energy=    -168.6297777       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.7121602  1.0865         -168.6256334 0.41443E-02     -168.6297777   1.510   1.474   3.663  10.375
        *NEW* (Placed in 779)                                   *NEW* (Placed in 780)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 237_U and 711_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.7010000000006187E-003
 Double-ended search iterations= 40 RMS= 0.0266 Dev= 4.54% S= 1.26 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.25433076946513     

 >>>>>  Path run for ts 537 ...
 path> golden section + pushoff, energy, delta, step:     -166.349349358116       -0.950185886505608E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -167.8602691       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.348293410694       -0.939626412287566E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -171.4425668       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.8602691  1.6059         -166.2543308  5.1882         -171.4425668   3.085   2.648   1.669  22.763
        Known (#711)                                            *NEW* (Placed in 781)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 759_S and 776_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.8780000000002701E-003
 Double-ended search iterations= 60 RMS= 0.1292 Dev= 13.12% S= 3.32 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.49524435320598     

 >>>>>  Path run for ts 538 ...
 path> golden section + pushoff, energy, delta, step:     -167.562961652456       -0.677172992505177E-01    0.199689437999062    
 Plus  side of path:                      80 steps. Energy=    -167.6624503       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.544296567018       -0.490522138120184E-01   -0.199689437999062    
 Minus side of path:                      90 steps. Energy=    -167.6245224       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.6624503 0.16721         -167.4952444 0.12928         -167.6245224   0.897   0.870   2.918  13.023
        Known (#776)                                            *NEW* (Placed in 782)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 35 >>>>>>>>>>>>>>>>>>>>> 782 minima and 538 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    190 steps with      3 missing connections, weight=     27.479    
 decide> The unconnected minima in the chain and their distances are:
   731        2.47   567   778        2.39   699   782        1.55   759 
 

 tryconnect> 80-iteration DNEB run for minima 567_U and 731_F using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    8.8369999999997617E-003
 Double-ended search iterations= 80 RMS= 0.1651 Dev= 17.56% S= 4.80 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=      0.02
 Energies:
  -167.41729063201876     

 >>>>>  Path run for ts 539 ...
 path> golden section + pushoff, energy, delta, step:     -167.438178368029       -0.208877360101098E-01    0.196674438757985    
 Plus  side of path:                      72 steps. Energy=    -167.4698854       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.426225425137       -0.893479311807255E-02   -0.140946348767362    
 Minus side of path:                     111 steps. Energy=    -169.9978092       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4698854 0.52595E-01     -167.4172906  2.5805         -169.9978092   1.884   1.757   1.618  23.485
        *NEW* (Placed in 783)                                   Known (#695)
 Connection established between members of the U set.

 tryconnect> 80-iteration DNEB run for minima 699_U and 778_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6231669392    
 Time to go through NEB:    8.9329999999989695E-003
 Double-ended search iterations= 80 RMS= 0.1276 Dev= 2.96% S= 4.21 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=      0.01
 Energies:
  -165.85716599049118     

 >>>>>  Path run for ts 540 ...
 path> golden section + pushoff, energy, delta, step:     -165.868627209192       -0.114612187005605E-01    0.162616460765319    
 Plus  side of path:                     111 steps. Energy=    -169.3504588       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.902833509397       -0.456675189057876E-01   -0.199689437999062    
 Minus side of path:                      76 steps. Energy=    -167.0288304       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3504588  3.4933         -165.8571660  1.1717         -167.0288304   2.427   2.131   3.453  11.004
        Known (#775)                                            *NEW* (Placed in 784)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 759_S and 782_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    3.6729999999991492E-003
 Double-ended search iterations= 60 RMS= 0.0895 Dev= 1.45% S= 2.85 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.78559859224973     

 >>>>>  Path run for ts 541 ...
 path> golden section + pushoff, energy, delta, step:     -167.799020313949       -0.134217216990180E-01    0.127169607259916    
 Plus  side of path:                      89 steps. Energy=    -167.9129181       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.846523403680       -0.609248114301693E-01   -0.199689437999062    
 Minus side of path:                      70 steps. Energy=    -168.9513398       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9129181 0.12732         -167.7855986  1.1657         -168.9513398   1.366   1.187   6.143   6.186
        *NEW* (Placed in 785)                                   Known (#758)
 Unconnected minimum 785 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 36 >>>>>>>>>>>>>>>>>>>>> 785 minima and 541 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    196 steps with      5 missing connections, weight=     21.162    
 decide> The unconnected minima in the chain and their distances are:
   731        1.26   681   783        1.89   567   778        0.79   775   784        1.11   699   782        1.76   785 
 

 tryconnect> 40-iteration DNEB run for minima 681_U and 731_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    2.2320000000028983E-003
 Double-ended search iterations= 40 RMS= 0.0495 Dev= 5.78% S= 1.79 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -168.22782024046253     

 >>>>>  Path run for ts 542 ...
 path> golden section + pushoff, energy, delta, step:     -168.248939682971       -0.211194425081942E-01    0.165868708265763    
 Plus  side of path:                      68 steps. Energy=    -168.2779798       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.240007240593       -0.121870001299840E-01   -0.122291236007886    
 Minus side of path:                      91 steps. Energy=    -168.9127750       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.2779798 0.50160E-01     -168.2278202 0.68495         -168.9127750   1.590   1.521   1.560  24.356
        *NEW* (Placed in 786)                                   Known (#565)
 Unconnected minimum 786 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 567_U and 783_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.1440000000001476E-003
 Double-ended search iterations= 60 RMS= 0.0421 Dev= 1.43% S= 2.44 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=      0.01
 Energies:
  -165.75943705886908     

 >>>>>  Path run for ts 543 ...
 path> golden section + pushoff, energy, delta, step:     -165.929846482754       -0.170409423884848        0.199689437999062    
 Plus  side of path:                      91 steps. Energy=    -167.4698854       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.897863055547       -0.138425996677967       -0.199689437999062    
 Minus side of path:                      99 steps. Energy=    -168.1655699       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.4698854  1.7104         -165.7594371  2.4061         -168.1655699   2.201   1.888   2.012  18.886
        Known (#783)                                            Known (#567)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 775_U and 778_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6909999999974445E-003
 Double-ended search iterations= 40 RMS= 0.0128 Dev= 1.33% S= 0.87 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:
  -169.15263151577338     

 >>>>>  Path run for ts 544 ...
 path> golden section + pushoff, energy, delta, step:     -169.234302150768       -0.816706349943672E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -169.3244009       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -169.188858437191       -0.362269214177786E-01   -0.184907696758920    
 Minus side of path:                      78 steps. Energy=    -169.3504588       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3244009 0.17177         -169.1526315 0.19783         -169.3504588   0.854   0.790   4.225   8.995
        Known (#778)                                            Known (#775)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 699_U and 784_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.7710000000015214E-003
 Double-ended search iterations= 40 RMS= 0.0786 Dev= 5.64% S= 1.52 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         13
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.20415901744639     

 >>>>>  Path run for ts 545 ...
 path> golden section + pushoff, energy, delta, step:     -166.241911090421       -0.377520729749108E-01    0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -167.0288304       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.275081133805       -0.709221163583038E-01   -0.199689437999062    
 Minus side of path:                     113 steps. Energy=    -168.0481382       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0288304 0.82467         -166.2041590  1.8440         -168.0481382   2.489   2.003   1.822  20.861
        Known (#784)                                            *NEW* (Placed in 787)
 Connection established between members of the U set.

 tryconnect> 60-iteration DNEB run for minima 782_U and 785_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    3.5419999999994900E-003
 Double-ended search iterations= 60 RMS= 0.0907 Dev= 3.89% S= 2.76 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.74826247146481     

 >>>>>  Path run for ts 546 ...
 path> golden section + pushoff, energy, delta, step:     -167.760100738502       -0.118382670373762E-01    0.153480842257894    
 Plus  side of path:                      85 steps. Energy=    -167.9129181       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.788286930047       -0.400244585817120E-01   -0.199689437999062    
 Minus side of path:                      67 steps. Energy=    -168.1524083       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9129181 0.16466         -167.7482625 0.40415         -168.1524083   1.204   1.137  13.954   2.723
        Known (#785)                                            *NEW* (Placed in 788)
 Unconnected minimum 788 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 37 >>>>>>>>>>>>>>>>>>>>> 788 minima and 546 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    195 steps with      3 missing connections, weight=     12.897    
 decide> The unconnected minima in the chain and their distances are:
   724        1.42   680   784        1.55   700   782        1.40   788 
 

 tryconnect> 40-iteration DNEB run for minima 680_U and 724_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    2.0650000000017599E-003
 Double-ended search iterations= 40 RMS= 0.2271 Dev= 13.65% S= 2.29 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.10706901206964     
 isnewts> transition state is the same as number      461 energy=     -168.1070690121
 tryconnect> Will not repeat search for TS      1 same as TS    461

 tryconnect> 60-iteration DNEB run for minima 700_U and 784_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    3.8680000000006487E-003
 Double-ended search iterations= 60 RMS= 0.0495 Dev= 10.13% S= 2.45 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -165.47838902067713     
  -166.21597320600077     
 isnewts> transition state is the same as number      465 energy=     -165.4783890207
 tryconnect> Will not repeat search for TS      1 same as TS    465

 >>>>>  Path run for ts 547 ...
 path> golden section + pushoff, energy, delta, step:     -166.285835581349       -0.698623753480376E-01    0.199689437999062    
 Plus  side of path:                      77 steps. Energy=    -167.0288304       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.280667931083       -0.646947250818357E-01   -0.197679438504966    
 Minus side of path:                      82 steps. Energy=    -168.8791773       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0288304 0.81286         -166.2159732  2.6632         -168.8791773   1.787   1.493   4.353   8.730
        Known (#784)                                            Known (#719)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 782_U and 788_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.6790000000028726E-003
 Double-ended search iterations= 40 RMS= 0.2012 Dev= 10.76% S= 2.57 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         18
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -167.74396693538739     
 isnewts> transition state is the same as number      455 energy=     -167.7439669354
 tryconnect> Will not repeat search for TS      1 same as TS    455
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 38 >>>>>>>>>>>>>>>>>>>>> 788 minima and 547 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    196 steps with      3 missing connections, weight=     12.899    
 decide> The unconnected minima in the chain and their distances are:
   565        1.53   680   718        1.02   699   776        1.70   788 
 

 tryconnect> 60-iteration DNEB run for minima 565_F and 680_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.9429999999995857E-003
 Double-ended search iterations= 60 RMS= 0.1022 Dev= 9.77% S= 2.60 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.41086756543154     

 >>>>>  Path run for ts 548 ...
 path> golden section + pushoff, energy, delta, step:     -167.506802083578       -0.959345181467484E-01    0.199689437999062    
 Plus  side of path:                      69 steps. Energy=    -168.3348301       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.490663862141       -0.797962967090200E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -168.0631969       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3348301 0.92396         -167.4108676 0.65233         -168.0631969   1.430   1.309   5.382   7.060
        *NEW* (Placed in 789)                                   *NEW* (Placed in 790)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 699_U and 718_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    1.6560000000005459E-003
 Double-ended search iterations= 40 RMS= 0.3233 Dev= 9.72% S= 2.69 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):          9
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.30347843790912     
 isnewts> transition state is the same as number      479 energy=     -166.3034784379
 tryconnect> Will not repeat search for TS      1 same as TS    479

 tryconnect> 60-iteration DNEB run for minima 776_U and 788_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    4.1590000000013561E-003
 Double-ended search iterations= 60 RMS= 0.1413 Dev= 17.07% S= 3.35 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          8
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.49524435320617     
 isnewts> transition state is the same as number      538 energy=     -167.4952443532
 tryconnect> Will not repeat search for TS      1 same as TS    538
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 39 >>>>>>>>>>>>>>>>>>>>> 790 minima and 548 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    199 steps with      4 missing connections, weight=     14.522    
 decide> The unconnected minima in the chain and their distances are:
   731        1.60   680   718        1.25   700   782        1.45   249   687        0.60   788 
 

 tryconnect> 60-iteration DNEB run for minima 680_U and 731_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    3.9409999999975298E-003
 Double-ended search iterations= 60 RMS= 0.2292 Dev= 9.47% S= 2.74 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -168.54178250728486     

 >>>>>  Path run for ts 549 ...
 path> golden section + pushoff, energy, delta, step:     -168.567483232292       -0.257007250073116E-01    0.163237584768319    
 Plus  side of path:                      57 steps. Energy=    -168.5816150       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.621808012001       -0.800255047159339E-01   -0.199689437999062    
 Minus side of path:                      75 steps. Energy=    -169.6966121       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.5816150 0.39832E-01     -168.5417825  1.1548         -169.6966121   1.247   1.224  13.453   2.825
        Known (#724)                                            Known (#593)
 Unconnected minimum 593 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 700_U and 718_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    2.1730000000026450E-003
 Double-ended search iterations= 40 RMS= 0.0907 Dev= 10.44% S= 1.55 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=      0.01
 Energies:
  -165.03554013833471     

 >>>>>  Path run for ts 550 ...
 path> golden section + pushoff, energy, delta, step:     -165.237331860105       -0.201791721770775        0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -167.0749809       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -165.272453711538       -0.236913573203253       -0.199689437999062    
 Minus side of path:                      56 steps. Energy=    -166.1044716       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.0749809  2.0394         -165.0355401  1.0689         -166.1044716   1.584   1.430  15.096   2.517
        *NEW* (Placed in 791)                                   Known (#700)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 249_U and 782_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.6320000000007440E-003
 Double-ended search iterations= 40 RMS= 0.4061 Dev= 4.53% S= 2.27 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=      0.01
 Energies:
  -168.02332463552085     

 >>>>>  Path run for ts 551 ...
 path> golden section + pushoff, energy, delta, step:     -168.047167197430       -0.238425619096461E-01    0.197442190247286    
 Plus  side of path:                      64 steps. Energy=    -168.1524083       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.034019714753       -0.106950792321356E-01   -0.140709100509681    
 Minus side of path:                      60 steps. Energy=    -168.0424105       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1524083 0.12908         -168.0233246 0.19086E-01     -168.0424105   0.618   0.599   2.943  12.914
        Known (#788)                                            Known (#687)
 Unconnected minimum 687 found its way to S set.
 newconnect> skipping DIJKSTRA pair number        4 minima      788     687 distance is now      0.000000000    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 40 >>>>>>>>>>>>>>>>>>>>> 791 minima and 551 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    201 steps with      3 missing connections, weight=     11.218    
 decide> The unconnected minima in the chain and their distances are:
   693        1.14   680   719        1.34   699   782        1.45   687 
 

 tryconnect> 40-iteration DNEB run for minima 680_U and 693_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.6700000000007265E-003
 Double-ended search iterations= 40 RMS= 0.0518 Dev= 8.98% S= 1.57 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=      0.02
 Energies:
  -168.10706901207010     
 isnewts> transition state is the same as number      461 energy=     -168.1070690121
 tryconnect> Will not repeat search for TS      1 same as TS    461

 tryconnect> 40-iteration DNEB run for minima 699_U and 719_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7589999999998440E-003
 Double-ended search iterations= 40 RMS= 0.0357 Dev= 2.35% S= 1.46 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=      0.01
 Energies:
  -166.47540342475654     

 >>>>>  Path run for ts 552 ...
 path> golden section + pushoff, energy, delta, step:     -166.540747292229       -0.653438674723361E-01    0.199689437999062    
 Plus  side of path:                      75 steps. Energy=    -168.8791773       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.500412476829       -0.250090520727326E-01   -0.144582472013258    
 Minus side of path:                      51 steps. Energy=    -166.5091361       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8791773  2.4038         -166.4754034 0.33733E-01     -166.5091361   1.370   1.337   2.837  13.395
        Known (#719)                                            Known (#699)
 Connection established between members of the U set.

 tryconnect> 40-iteration DNEB run for minima 687_S and 782_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    1.8959999999985655E-003
 Double-ended search iterations= 40 RMS= 0.0872 Dev= 2.67% S= 2.29 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.74396693538844     
 isnewts> transition state is the same as number      455 energy=     -167.7439669354
 tryconnect> Will not repeat search for TS      1 same as TS    455
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 41 >>>>>>>>>>>>>>>>>>>>> 791 minima and 552 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    200 steps with      2 missing connections, weight=     8.6070    
 decide> The unconnected minima in the chain and their distances are:
   694        1.19   680   776        1.67   249 
 

 tryconnect> 40-iteration DNEB run for minima 680_U and 694_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.7589999999998440E-003
 Double-ended search iterations= 40 RMS= 0.1007 Dev= 5.27% S= 1.46 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=      0.01
 Energies:
  -166.63945202998602     

 >>>>>  Path run for ts 553 ...
 path> golden section + pushoff, energy, delta, step:     -166.748918621812       -0.109466591826049        0.199689437999062    
 Plus  side of path:                      79 steps. Energy=    -168.7505955       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -166.723048880571       -0.835968505847688E-01   -0.199689437999062    
 Minus side of path:                      66 steps. Energy=    -166.8172420       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7505955  2.1111         -166.6394520 0.17779         -166.8172420   1.317   1.195   2.452  15.500
        Known (#694)                                            Known (#680)
 Unconnected minimum 680 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 249_S and 776_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.6729999999991492E-003
 Double-ended search iterations= 60 RMS= 0.1615 Dev= 7.51% S= 2.98 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):         15
 Converged to TS (number of iterations):         14
 DNEB run yielded 2 true transition state(s) time=      0.10
 Energies:
  -167.50936706628355     
  -167.74396693538699     
 isnewts> transition state is the same as number      455 energy=     -167.7439669354
 tryconnect> Will not repeat search for TS      2 same as TS    455

 >>>>>  Path run for ts 554 ...
 path> golden section + pushoff, energy, delta, step:     -167.557734565890       -0.483674996063712E-01    0.199689437999062    
 Plus  side of path:                      73 steps. Energy=    -167.7617427       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.509416204487       -0.491382038205757E-04   -0.215967982424480E-01
 Minus side of path:                      68 steps. Energy=    -167.5094275       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.7617427 0.25238         -167.5093671 0.60413E-04     -167.5094275   0.471   0.468   6.987   5.439
        Known (#249)                                            *NEW* (Placed in 792)
 Unconnected minimum 792 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 42 >>>>>>>>>>>>>>>>>>>>> 792 minima and 554 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    202 steps with      1 missing connections, weight=     3.7623    
 decide> The unconnected minima in the chain and their distances are:
   782        1.33   792 
 

 tryconnect> 40-iteration DNEB run for minima 782_F and 792_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    1.7630000000004031E-003
 Double-ended search iterations= 40 RMS= 0.1862 Dev= 4.76% S= 2.28 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=      0.03
 Energies:
  -168.02332463552324     
 isnewts> transition state is the same as number      551 energy=     -168.0233246355
 tryconnect> Will not repeat search for TS      1 same as TS    551
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 43 >>>>>>>>>>>>>>>>>>>>> 792 minima and 554 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    201 steps with      1 missing connections, weight=     5.3425    
 decide> The unconnected minima in the chain and their distances are:
   776        1.68   792 
 

 tryconnect> 60-iteration DNEB run for minima 776_F and 792_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    4.1439999999965949E-003
 Double-ended search iterations= 60 RMS= 0.2848 Dev= 6.89% S= 2.96 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          5
 Converged to TS (number of iterations):         11
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -167.49524435320623     
  -167.51063824934519     
 isnewts> transition state is the same as number      538 energy=     -167.4952443532
 tryconnect> Will not repeat search for TS      1 same as TS    538

 >>>>>  Path run for ts 555 ...
 path> golden section + pushoff, energy, delta, step:     -167.520935129454       -0.102968801091095E-01    0.996161242448092E-01
 Plus  side of path:                      61 steps. Energy=    -167.5251731       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.617839973687       -0.107201724342019       -0.199689437999062    
 Minus side of path:                      79 steps. Energy=    -168.6629164       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.5251731 0.14535E-01     -167.5106382  1.1523         -168.6629164   1.006   0.993   4.260   8.920
        *NEW* (Placed in 793)                                   *NEW* (Placed in 794)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 44 >>>>>>>>>>>>>>>>>>>>> 794 minima and 555 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    201 steps with      1 missing connections, weight=     5.6589    
 decide> The unconnected minima in the chain and their distances are:
   607        1.73   792 
 

 tryconnect> 60-iteration DNEB run for minima 607_F and 792_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    4.0349999999946817E-003
 Double-ended search iterations= 60 RMS= 0.1536 Dev= 6.45% S= 2.89 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -168.36558268056194     
  -167.88931345128833     

 >>>>>  Path run for ts 556 ...
 path> golden section + pushoff, energy, delta, step:     -168.426182073796       -0.605993932344688E-01    0.199689437999062    
 Plus  side of path:                     105 steps. Energy=    -168.8034612       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.379498161042       -0.139154804805059E-01   -0.152091966766022    
 Minus side of path:                      66 steps. Energy=    -168.4007141       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8034612 0.43788         -168.3655827 0.35131E-01     -168.4007141   0.980   0.913   2.945  12.901
        Known (#741)                                            *NEW* (Placed in 795)
 Connection established between members of the U set.

 >>>>>  Path run for ts 557 ...
 path> golden section + pushoff, energy, delta, step:     -167.997618546456       -0.108305095167708        0.199689437999062    
 Plus  side of path:                      62 steps. Energy=    -168.1524083       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.951105396801       -0.617919455128515E-01   -0.165868708265763    
 Minus side of path:                      67 steps. Energy=    -169.4263829       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.1524083 0.26309         -167.8893135  1.5371         -169.4263829   1.274   1.184   7.069   5.376
        Known (#788)                                            Known (#690)
 Unconnected minimum 690 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 45 >>>>>>>>>>>>>>>>>>>>> 795 minima and 557 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    200 steps with      1 missing connections, weight=     3.9755    
 decide> The unconnected minima in the chain and their distances are:
   782        1.38   690 
 

 tryconnect> 40-iteration DNEB run for minima 690_S and 782_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7560000000003129E-003
 Double-ended search iterations= 40 RMS= 0.4886 Dev= 4.75% S= 1.70 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.74396693538588     
 isnewts> transition state is the same as number      455 energy=     -167.7439669354
 tryconnect> Will not repeat search for TS      1 same as TS    455
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 46 >>>>>>>>>>>>>>>>>>>>> 795 minima and 557 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    201 steps with      1 missing connections, weight=     4.0924    
 decide> The unconnected minima in the chain and their distances are:
   782        1.41   689 
 

 tryconnect> 40-iteration DNEB run for minima 689_S and 782_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9425959091    
 Time to go through NEB:    1.7390000000006012E-003
 Double-ended search iterations= 40 RMS= 0.0948 Dev= 4.75% S= 2.12 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=      0.01
 Energies:
  -167.74396693538850     
 isnewts> transition state is the same as number      455 energy=     -167.7439669354
 tryconnect> Will not repeat search for TS      1 same as TS    455
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 47 >>>>>>>>>>>>>>>>>>>>> 795 minima and 557 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    200 steps with      1 missing connections, weight=     5.5543    
 decide> The unconnected minima in the chain and their distances are:
   776        1.71   689 
 

 tryconnect> 60-iteration DNEB run for minima 689_S and 776_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    4.0249999999986130E-003
 Double-ended search iterations= 60 RMS= 0.0484 Dev= 2.86% S= 2.50 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.49524435320458     
 isnewts> transition state is the same as number      538 energy=     -167.4952443532
 tryconnect> Will not repeat search for TS      1 same as TS    538
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 48 >>>>>>>>>>>>>>>>>>>>> 795 minima and 557 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    199 steps with      1 missing connections, weight=     5.8100    
 decide> The unconnected minima in the chain and their distances are:
   776        1.76   687 
 

 tryconnect> 60-iteration DNEB run for minima 687_S and 776_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.7759999999948946E-003
 Double-ended search iterations= 60 RMS= 0.0735 Dev= 14.36% S= 3.47 time= 0.00
 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=      0.01
 Energies:
  -167.49524435320478     
 isnewts> transition state is the same as number      538 energy=     -167.4952443532
 tryconnect> Will not repeat search for TS      1 same as TS    538
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 49 >>>>>>>>>>>>>>>>>>>>> 795 minima and 557 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    199 steps with      1 missing connections, weight=     5.8780    
 decide> The unconnected minima in the chain and their distances are:
   510        1.77   792 
 

 tryconnect> 60-iteration DNEB run for minima 510_F and 792_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    4.0479999999973870E-003
 Double-ended search iterations= 60 RMS= 0.2578 Dev= 3.46% S= 3.34 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          6
 Converged to TS (number of iterations):          6
 DNEB run yielded 2 true transition state(s) time=      0.03
 Energies:
  -167.27436262102796     
  -167.09780295686940     
 isnewts> transition state is the same as number      355 energy=     -167.2743626210
 tryconnect> Will not repeat search for TS      1 same as TS    355
 isnewts> transition state is the same as number      440 energy=     -167.0978029569
 tryconnect> Will not repeat search for TS      2 same as TS    440
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 50 >>>>>>>>>>>>>>>>>>>>> 795 minima and 557 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    201 steps with      1 missing connections, weight=     5.8942    
 decide> The unconnected minima in the chain and their distances are:
   607        1.77   549 
 

 tryconnect> 60-iteration DNEB run for minima 549_S and 607_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    3.8490000000024338E-003
 Double-ended search iterations= 60 RMS= 0.0507 Dev= 2.02% S= 2.82 time= 0.00
 Following    1 images are candidates for TS:    3  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.86272034692158     

 >>>>>  Path run for ts 558 ...
 path> golden section + pushoff, energy, delta, step:     -167.890208296033       -0.274879491110767E-01    0.191174943505203    
 Plus  side of path:                      74 steps. Energy=    -167.9115765       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.906115531029       -0.433951841078510E-01   -0.199689437999062    
 Minus side of path:                      85 steps. Energy=    -167.9847567       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9115765 0.48856E-01     -167.8627203 0.12204         -167.9847567   0.628   0.604   1.893  20.069
        *NEW* (Placed in 796)                                   *NEW* (Placed in 797)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 51 >>>>>>>>>>>>>>>>>>>>> 797 minima and 558 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    199 steps with      1 missing connections, weight=     6.0943    
 decide> The unconnected minima in the chain and their distances are:
   510        1.81   674 
 

 tryconnect> 60-iteration DNEB run for minima 510_F and 674_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.266770081    
 Time to go through NEB:    4.0239999999940324E-003
 Double-ended search iterations= 60 RMS= 0.2094 Dev= 9.96% S= 3.31 time= 0.00
 Following    2 images are candidates for TS:    1    3  
 Converged to TS (number of iterations):          4
 Converged to TS (number of iterations):          7
 DNEB run yielded 2 true transition state(s) time=      0.02
 Energies:
  -167.05418620753807     
  -167.78021837137305     

 >>>>>  Path run for ts 559 ...
 path> golden section + pushoff, energy, delta, step:     -167.066834188714       -0.126479811756610E-01    0.130421854763782    
 Plus  side of path:                     120 steps. Energy=    -168.3013981       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.111411105676       -0.572248981379744E-01   -0.199689437999062    
 Minus side of path:                      93 steps. Energy=    -167.3631548       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3013981  1.2472         -167.0541862 0.30897         -167.3631548   2.612   2.188   2.551  14.897
        *NEW* (Placed in 798)                                   Known (#510)
 Unconnected minimum 798 found its way to F set.

 >>>>>  Path run for ts 560 ...
 path> golden section + pushoff, energy, delta, step:     -167.868224345988       -0.880059746152710E-01    0.199689437999062    
 Plus  side of path:                      71 steps. Energy=    -168.4200901       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.869970951743       -0.897525803704013E-01   -0.199689437999062    
 Minus side of path:                      95 steps. Energy=    -169.7377231       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.4200901 0.63987         -167.7802184  1.9575         -169.7377231   1.875   1.732   1.822  20.860
        Known (#674)                                            *NEW* (Placed in 799)
 Unconnected minimum 799 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 52 >>>>>>>>>>>>>>>>>>>>> 799 minima and 560 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    202 steps with      1 missing connections, weight=     5.4180    
 decide> The unconnected minima in the chain and their distances are:
   607        1.69   799 
 

 tryconnect> 60-iteration DNEB run for minima 607_F and 799_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.7200000000012778E-003
 Double-ended search iterations= 60 RMS= 0.1592 Dev= 5.65% S= 2.67 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.25306211929600     

 >>>>>  Path run for ts 561 ...
 path> golden section + pushoff, energy, delta, step:     -167.371588108478       -0.118525989181734        0.199689437999062    
 Plus  side of path:                      83 steps. Energy=    -168.9942642       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.368105199343       -0.115043080047201       -0.199689437999062    
 Minus side of path:                      99 steps. Energy=    -167.9060563       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9942642  1.7412         -167.2530621 0.65299         -167.9060563   1.743   1.580   7.536   5.042
        *NEW* (Placed in 800)                                   Known (#607)
 Unconnected minimum 800 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 53 >>>>>>>>>>>>>>>>>>>>> 800 minima and 561 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    199 steps with      1 missing connections, weight=     6.1031    
 decide> The unconnected minima in the chain and their distances are:
   776        1.81   690 
 

 tryconnect> 60-iteration DNEB run for minima 690_S and 776_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    3.6529999999999063E-003
 Double-ended search iterations= 60 RMS= 0.0373 Dev= 5.60% S= 2.38 time= 0.00
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.01
 Energies:
  -167.49524435320615     
 isnewts> transition state is the same as number      538 energy=     -167.4952443532
 tryconnect> Will not repeat search for TS      1 same as TS    538
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 54 >>>>>>>>>>>>>>>>>>>>> 800 minima and 561 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    198 steps with      1 missing connections, weight=     6.2881    
 decide> The unconnected minima in the chain and their distances are:
   607        1.84   788 
 

 tryconnect> 60-iteration DNEB run for minima 607_F and 788_S using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.125508810    
 Time to go through NEB:    3.7729999999953634E-003
 Double-ended search iterations= 60 RMS= 0.1798 Dev= 8.25% S= 3.74 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -167.88832040042152     

 >>>>>  Path run for ts 562 ...
 path> golden section + pushoff, energy, delta, step:     -167.969011848152       -0.806914477303167E-01    0.199689437999062    
 Plus  side of path:                      85 steps. Energy=    -168.7593173       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.932892572768       -0.445721723467898E-01   -0.199689437999062    
 Minus side of path:                      84 steps. Energy=    -167.9847567       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.7593173 0.87100         -167.8883204 0.96436E-01     -167.9847567   1.172   1.081   5.845   6.502
        Known (#742)                                            Known (#797)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 55 >>>>>>>>>>>>>>>>>>>>> 800 minima and 562 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    205 steps with      2 missing connections, weight=     5.3281    
 decide> The unconnected minima in the chain and their distances are:
   607        0.97   796   741        0.99   549 
 

 tryconnect> 40-iteration DNEB run for minima 607_F and 796_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.7980000000008545E-003
 Double-ended search iterations= 40 RMS= 0.0467 Dev= 1.10% S= 1.18 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=      0.01
 Energies:
  -167.82880172654586     

 >>>>>  Path run for ts 563 ...
 path> golden section + pushoff, energy, delta, step:     -167.841225502060       -0.124237755139518E-01    0.189164944008859    
 Plus  side of path:                      95 steps. Energy=    -167.9115765       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -167.832733372386       -0.393164584002648E-02   -0.137072977252228    
 Minus side of path:                     102 steps. Energy=    -167.9060563       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -167.9115765 0.82775E-01     -167.8288017 0.77255E-01     -167.9060563   1.104   0.971   3.985   9.535
        Known (#796)                                            Known (#607)
 Unconnected minimum 796 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 549_S and 741_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    1.6689999999996985E-003
 Double-ended search iterations= 40 RMS= 0.0217 Dev= 0.60% S= 1.10 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=      0.01
 Energies:
  -168.78273482255307     

 >>>>>  Path run for ts 564 ...
 path> golden section + pushoff, energy, delta, step:     -168.790107277154       -0.737245460061331E-02    0.108514494506111    
 Plus  side of path:                      80 steps. Energy=    -168.8061161       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.826844158110       -0.441093355572377E-01   -0.199689437999062    
 Minus side of path:                      94 steps. Energy=    -168.9708576       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8061161 0.23381E-01     -168.7827348 0.18812         -168.9708576   0.979   0.938   4.191   9.068
        *NEW* (Placed in 801)                                   Known (#549)
 addnewmin> Distance between minima     0.184992 is less than tolerance
 addnewmin> Energies are     -168.8034612        -168.8061161    
 Unconnected minimum 801 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 56 >>>>>>>>>>>>>>>>>>>>> 801 minima and 564 ts are known >>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has    206 steps with      1 missing connections, weight=     1.2032    
 decide> The unconnected minima in the chain and their distances are:
   741        0.18   801 
 

 tryconnect> 40-iteration DNEB run for minima 741_F and 801_S using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.8626087844    
 Time to go through NEB:    1.1260000000063997E-003
 Double-ended search iterations= 26 RMS= 0.0009 Dev= 0.06% S= 0.19 time= 0.00
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):          2
 DNEB run yielded 1 true transition state(s) time=      0.00
 Energies:
  -168.80319803007592     

 >>>>>  Path run for ts 565 ...
 path> golden section + pushoff, energy, delta, step:     -168.804868343224       -0.167031314822452E-02    0.100383875738872    
 Plus  side of path:                      75 steps. Energy=    -168.8061161       time=       0.00
 path> golden section - pushoff, energy, delta, step:     -168.803404639385       -0.206609309515216E-03   -0.469030334869968E-01
 Minus side of path:                      76 steps. Energy=    -168.8034612       time=       0.00

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.8061161 0.29181E-02     -168.8031980 0.26315E-03     -168.8034612   0.185   0.185   4.695   8.093
        Known (#801)                                            Known (#741)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  67     -173.9284266  5.1509        -168.7774949 0.45620        -169.2336974   2.089   1.903   1.788  21.250
   1     -169.2336974  1.4512        -167.7824723  1.0395        -168.8219319   2.149   1.847   2.427  15.657
 146     -168.8219319  1.0484        -167.7734960 0.13168E-01    -167.7866643   1.257   1.199   2.407  15.786
 202     -167.7866643 0.69466E-03    -167.7859697 0.37599        -168.1619586   0.689   0.681   3.821   9.946
 118     -168.1619586 0.88389        -167.2780673 0.48208E-01    -167.3262750   1.000   0.982  25.040   1.518
 227     -167.3262750 0.32808        -166.9981969 0.35411E-01    -167.0336081   0.757   0.746   5.050   7.524
 476     -167.0336081 0.94089E-02    -167.0241992 0.13588        -167.1600745   0.553   0.544   3.027  12.554
 469     -167.1600745 0.32749        -166.8325889  1.6336        -168.4662031   1.722   1.540   2.107  18.034
 420     -168.4662031  1.8899        -166.5763516 0.60948        -167.1858328   1.901   1.724   3.008  12.635
 432     -167.1858328 0.75952        -166.4263088  1.6823        -168.1085664   2.208   1.897   2.047  18.568
 365     -168.1085664 0.12489        -167.9836780  2.9783        -170.9620266   2.067   1.761   2.191  17.345
 388     -170.9620266  1.2767        -169.6853728 0.67637        -170.3617423   1.852   1.547   2.359  16.108
 431     -170.3617423  1.2679        -169.0938843 0.68914        -169.7830264   1.551   1.261   5.789   6.564
 447     -169.7830264 0.76194E-01    -169.7068327 0.55587E-01    -169.7624196   0.428   0.420  19.234   1.976
 419     -169.7624196 0.64853        -169.1138926 0.38496        -169.4988501   1.125   1.004   3.698  10.275
 294     -169.4988501  1.0235        -168.4753514 0.28861        -168.7639664   1.385   1.316   3.363  11.298
 250     -168.7639664  1.0257        -167.7382274 0.13001        -167.8682371   1.133   1.042   2.707  14.036
 342     -167.8682371 0.63023        -167.2380030 0.31213        -167.5501305   1.267   1.055   4.471   8.500
 341     -167.5501305 0.17377        -167.3763605  1.1952        -168.5715331   1.744   1.461   4.283   8.871
 364     -168.5715331 0.87040E-01    -168.4844928 0.76733E-01    -168.5612259   0.577   0.554   5.519   6.885
 386     -168.5612259 0.21310E-02    -168.5590948 0.96751E-01    -168.6558458   0.430   0.423   3.210  11.837
 199     -168.6558458 0.38207        -168.2737726  1.1390        -169.4128053   1.719   1.378   3.076  12.355
 248     -169.4128053  1.5126        -167.9002521 0.12560        -168.0258497   1.489   1.398   2.754  13.796
 266     -168.0258497 0.91685E-01    -167.9341648 0.68829E-02    -167.9410477   0.474   0.470   6.526   5.823
 223     -167.9410477 0.40737        -167.5336732 0.61543E-01    -167.5952163   1.119   1.028   5.257   7.229
 174     -167.5952163  2.5505        -165.0446687 0.20101        -165.2456812   2.140   1.932   2.591  14.664
 404     -165.2456812 0.33238E-01    -165.2124433 0.72883        -165.9412778   1.106   0.905   4.387   8.662
 385     -165.9412778 0.77420E-03    -165.9405036  1.8757        -167.8161651   1.163   1.146   3.495  10.872
 418     -167.8161651 0.10440E-01    -167.8057255 0.10258        -167.9083061   0.624   0.614   5.270   7.210
 446     -167.9083061 0.29542        -167.6128893 0.71679        -168.3296832   1.192   1.089   3.111  12.214
 384     -168.3296832 0.21732        -168.1123681 0.36214        -168.4745068   1.138   0.958   2.178  17.450
 445     -168.4745068 0.25521        -168.2192963 0.15079        -168.3700907   1.035   0.982   2.543  14.942
 459     -168.3700907 0.15619E-01    -168.3544716  1.6200        -169.9744420   1.025   0.972   2.555  14.874
 247     -169.9744420  4.6761        -165.2983725 0.68478        -165.9831560   2.515   1.811   1.866  20.369
  87     -165.9831560 0.68107        -165.3020862  2.8374        -168.1394901   2.369   1.982   1.666  22.809
 246     -168.1394901  2.1382        -166.0012982 0.78600E-02    -166.0091582   0.996   0.982   5.032   7.552
  63     -166.0091582 0.80885        -165.2003036  2.3284        -167.5287159   2.472   2.034   2.656  14.309
 222     -167.5287159  3.8343        -163.6943689  4.2494        -167.9437550   3.658   2.966   1.725  22.031
 290     -167.9437550  2.8371        -165.1066749  2.9343        -168.0409554   2.576   1.640  13.329   2.851
 338     -168.0409554 0.93870        -167.1022520 0.42960E-01    -167.1452123   1.346   1.198   2.528  15.033
 314     -167.1452123 0.47883E-01    -167.0973293  2.1330        -169.2302798   1.537   1.469   2.793  13.607
 337     -169.2302798  2.7554        -166.4749149 0.13366E-01    -166.4882813   1.931   1.747   2.169  17.518
 221     -166.4882813  2.0182        -164.4701066  3.1277        -167.5978202   2.879   2.393   3.584  10.602
 114     -167.5978202  2.7663        -164.8315369  1.2768        -166.1083314   3.254   2.623   1.863  20.393
 141     -166.1083314  1.4549        -164.6534258  1.7842        -166.4376425   1.729   1.564  17.021   2.233
 288     -166.4376425 0.30641        -166.1312367 0.82730        -166.9585372   1.940   1.650   2.430  15.640
 510     -166.9585372 0.28137E-01    -166.9304007 0.93097        -167.8613732   1.144   1.091   5.449   6.974
 517     -167.8613732 0.64462E-01    -167.7969114  1.1178        -168.9146704   1.477   1.344   1.974  19.246
 509     -168.9146704  1.7723        -167.1424165 0.75029        -167.8927037   2.129   1.791  11.233   3.383
 383     -167.8927037 0.14855        -167.7441554  1.4634        -169.2075984   1.509   1.386   4.671   8.135
 362     -169.2075984  1.3343        -167.8732646 0.80508        -168.6783450   2.014   1.774   2.267  16.765
 361     -168.6783450 0.50748        -168.1708618  1.9366        -170.1074940   1.150   1.103  30.480   1.247
 336     -170.1074940  4.5485        -165.5590211  2.9212        -168.4802209   3.618   2.884   2.184  17.401
 312     -168.4802209 0.74707        -167.7331538 0.18085        -167.9140069   1.024   0.980   4.725   8.042
 360     -167.9140069 0.17405        -167.7399560 0.23427E-01    -167.7633832   0.566   0.558   4.303   8.831
 286     -167.7633832  1.0049        -166.7585182 0.80806        -167.5665755   1.562   1.335   2.574  14.763
 140     -167.5665755 0.90001        -166.6665633 0.51740        -167.1839621   1.676   1.461   2.082  18.251
 170     -167.1839621 0.52667        -166.6572888  1.0620        -167.7193323   1.518   1.274   5.861   6.484
 285     -167.7193323 0.10348        -167.6158489 0.13923E-01    -167.6297721   0.653   0.630   6.298   6.033
 263     -167.6297721  2.4829        -165.1469101 0.84390        -165.9908122   2.286   2.095  15.196   2.501
 359     -165.9908122 0.70651        -165.2843013 0.52061        -165.8049123   1.761   1.597   1.952  19.464
 311     -165.8049123 0.44664        -165.3582683  2.1223        -167.4805749   2.029   1.570   3.211  11.835
 429     -167.4805749 0.21122E-01    -167.4594530  2.9023        -170.3617423   2.466   2.228   1.686  22.541
 444     -170.3617423 0.67637        -169.6853728  1.2767        -170.9620266   1.853   1.547   2.354  16.140
 458     -170.9620266  1.2767        -169.6853728 0.67637        -170.3617423   1.852   1.547   2.358  16.116
 382     -170.3617423  3.0530        -167.3087325 0.64553        -167.9542653   3.460   2.764   1.777  21.386
 358     -167.9542653  2.0065        -165.9477234 0.12771        -166.0754326   1.827   1.568   1.618  23.484
 261     -166.0754326 0.88228        -165.1931487  3.2144        -168.4075040   2.395   1.996   2.280  16.667
 335     -168.4075040 0.79165        -167.6158531 0.78065E-02    -167.6236596   0.951   0.920   2.384  15.938
 283     -167.6236596 0.38499        -167.2386687  4.6688        -171.9074416   1.963   1.797   1.722  22.067
 138     -171.9074416  4.6687        -167.2387695 0.25624        -167.4950120   1.873   1.597   2.651  14.334
 166     -167.4950120  1.5585        -165.9364893  3.8790        -169.8154435   2.397   1.932   2.330  16.306
 457     -169.8154435 0.52989        -169.2855521 0.59305E-01    -169.3448567   0.897   0.819  10.884   3.491
 443     -169.3448567 0.10916        -169.2356963 0.18622        -169.4219117   0.754   0.718   3.723  10.207
 428     -169.4219117 0.23202        -169.1898902  1.5056        -170.6954922   2.124   1.855   1.694  22.431
 415     -170.6954922  1.3161        -169.3794338 0.63924E-01    -169.4433582   1.620   1.428   2.461  15.438
 357     -169.4433582 0.87303        -168.5703288 0.52308        -169.0934089   1.706   1.532   2.401  15.830
 334     -169.0934089  1.4917        -167.6017256  2.7451        -170.3468584   2.546   2.108   2.960  12.839
 310     -170.3468584  4.9337        -165.4131305 0.94736        -166.3604921   2.600   2.282   2.690  14.125
 401     -166.3604921 0.10037        -166.2601254 0.60359        -166.8637189   0.870   0.838   2.775  13.692
 456     -166.8637189 0.38962E-02    -166.8598228  1.1405        -168.0003460   1.452   1.412   2.502  15.185
 356     -168.0003460  1.6367        -166.3636276 0.59614        -166.9597671   2.184   1.629   4.226   8.993
 441     -166.9597671 0.16127        -166.7984998 0.44233E-02    -166.8029232   0.755   0.720   3.530  10.764
 240     -166.8029232 0.86259        -165.9403335  1.1057        -167.0460617   1.907   1.536   1.782  21.323
 218     -167.0460617  1.9008        -165.1452454  1.5801        -166.7253406   2.021   1.696   2.994  12.691
  59     -166.7253406 0.17922        -166.5461224 0.15581        -166.7019370   0.681   0.627  29.922   1.270
 191     -166.7019370 0.59181E-02    -166.6960189 0.53830E-01    -166.7498487   0.365   0.357  10.210   3.722
 164     -166.7498487  3.1109        -163.6389033  4.3875        -168.0263931   2.790   2.085   4.142   9.175
 217     -168.0263931 0.57181        -167.4545817 0.58758        -168.0421635   1.044   0.945  31.816   1.194
 190     -168.0421635  4.1913        -163.8509119  2.5066        -166.3575045   2.530   2.224   2.493  15.240
 216     -166.3575045 0.35363        -166.0038779 0.13850E-01    -166.0177281   0.915   0.876   1.780  21.353
 189     -166.0177281 0.26095E-01    -165.9916326 0.96288        -166.9545109   1.107   1.012   3.344  11.364
 109     -166.9545109 0.15178E-01    -166.9393334 0.80302        -167.7423546   0.914   0.864   4.895   7.763
 378     -167.7423546 0.97468        -166.7676741  1.3793        -168.1469992   1.714   1.556   7.742   4.908
 495     -168.1469992 0.17952        -167.9674781 0.20244E-02    -167.9695025   0.471   0.464   5.365   7.083
 516     -167.9695025 0.23482E-02    -167.9671544 0.66387E-02    -167.9737930   0.247   0.246   3.869   9.822
 414     -167.9737930 0.91201        -167.0617846  1.0614        -168.1232233   2.291   2.028   2.162  17.576
 508     -168.1232233 0.42139        -167.7018347  1.3608        -169.0626495   1.991   1.598   4.609   8.244
 523     -169.0626495 0.11273        -168.9499193 0.14205E-02    -168.9513398   0.331   0.329   8.577   4.430
 541     -168.9513398  1.1657        -167.7855986 0.12732        -167.9129181   1.366   1.187   6.143   6.186
 546     -167.9129181 0.16466        -167.7482625 0.40415        -168.1524083   1.204   1.137  13.954   2.723
 557     -168.1524083 0.26309        -167.8893135  1.5371        -169.4263829   1.274   1.184   7.069   5.376
 481     -169.4263829  1.5975        -167.8289054  2.1155        -169.9444396   2.700   1.526  13.816   2.751
 331     -169.9444396  1.1333        -168.8111737 0.15968        -168.9708576   1.630   1.409   4.488   8.467
 564     -168.9708576 0.18812        -168.7827348 0.23381E-01    -168.8061161   0.979   0.938   4.191   9.068
 565     -168.8061161 0.29181E-02    -168.8031980 0.26315E-03    -168.8034612   0.185   0.185   4.695   8.093
 499     -168.8034612 0.64435E-01    -168.7390260 0.20291E-01    -168.7593173   0.665   0.634   5.515   6.891
 562     -168.7593173 0.87100        -167.8883204 0.96436E-01    -167.9847567   1.172   1.081   5.845   6.502
 558     -167.9847567 0.12204        -167.8627203 0.48856E-01    -167.9115765   0.628   0.604   1.893  20.069
 563     -167.9115765 0.82775E-01    -167.8288017 0.77255E-01    -167.9060563   1.104   0.971   3.985   9.535
 379     -167.9060563 0.18367E-01    -167.8876897  1.9598        -169.8475007   1.405   1.324   3.199  11.877
 308     -169.8475007  3.0561        -166.7913645 0.57179        -167.3631548   2.888   1.434  19.121   1.987
 307     -167.3631548 0.77842        -166.5847375  1.3448        -167.9295388   1.458   1.347  28.477   1.334
 134     -167.9295388  1.4906        -166.4389545  1.8516        -168.2905311   2.632   1.959   5.164   7.358
 279     -168.2905311  1.3898        -166.9007232 0.56173E-01    -166.9568962   1.567   1.449   2.770  13.718
 161     -166.9568962 0.75974        -166.1971554 0.43721        -166.6343651   1.028   0.990   3.757  10.113
 108     -166.6343651 0.40173        -166.2326338 0.50121E-01    -166.2827548   0.925   0.906   5.106   7.442
 377     -166.2827548 0.26240        -166.0203525  2.7273        -168.7476784   1.828   1.568   2.181  17.422
 354     -168.7476784 0.95365        -167.7940236 0.36273        -168.1567535   1.367   1.272   3.501  10.853
 398     -168.1567535 0.18077        -167.9759880 0.42925        -168.4052380   1.301   1.113   4.397   8.643
 376     -168.4052380 0.45405        -167.9511839 0.57458        -168.5257658   1.428   1.175   2.102  18.075
 413     -168.5257658 0.61283E-01    -168.4644828 0.38929        -168.8537683   1.345   1.250   2.596  14.640
 439     -168.8537683 0.81240E-01    -168.7725280 0.85750E-01    -168.8582777   0.628   0.591   3.698  10.275
 426     -168.8582777 0.38733        -168.4709518 0.63132        -169.1022713   1.084   0.968   4.772   7.964
 494     -169.1022713 0.14502        -168.9572563 0.25992        -169.2171781   1.217   1.127   5.003   7.596
 397     -169.2171781  1.5042        -167.7129707 0.31076        -168.0237352   1.421   1.282   2.103  18.067
 490     -168.0237352 0.11555E-01    -168.0121803 0.21016        -168.2223396   0.900   0.841   5.727   6.635
 353     -168.2223396 0.73423E-03    -168.2216054 0.35330E-01    -168.2569355   0.417   0.415   3.416  11.125
 304     -168.2569355 0.65165        -167.6052869  1.4970        -169.1022713   1.305   1.236   2.521  15.076
 327     -169.1022713  3.1880        -165.9142428  1.4374        -167.3516279   3.220   2.620   4.389   8.657
 302     -167.3516279  1.7962        -165.5554405 0.35018        -165.9056228   1.567   1.380   3.266  11.634
 396     -165.9056228 0.17245E-02    -165.9038983 0.61584        -166.5197368   0.608   0.594  14.902   2.550
 438     -166.5197368 0.22780        -166.2919352 0.34590E-01    -166.3265250   0.488   0.444  29.168   1.303
 522     -166.3265250 0.43602        -165.8905079 0.21396        -166.1044716   0.723   0.676  15.700   2.420
 465     -166.1044716 0.62608        -165.4783890  1.0307        -166.5091361   1.314   1.116   6.701   5.671
 552     -166.5091361 0.33733E-01    -166.4754034  2.4038        -168.8791773   1.370   1.337   2.837  13.395
 547     -168.8791773  2.6632        -166.2159732 0.81286        -167.0288304   1.787   1.493   4.353   8.730
 540     -167.0288304  1.1717        -165.8571660  3.4933        -169.3504588   2.427   2.131   3.453  11.004
 544     -169.3504588 0.19783        -169.1526315 0.17177        -169.3244009   0.854   0.790   4.225   8.995
 535     -169.3244009  1.0490        -168.2754430 0.97337        -169.2488104   1.822   1.525   3.025  12.561
 528     -169.2488104 0.56556        -168.6832505 0.62243E-01    -168.7454939   0.994   0.952   5.077   7.485
 531     -168.7454939  2.2290        -166.5164500  1.0691        -167.5855652   2.283   1.994   2.126  17.873
 519     -167.5855652 0.29713E-01    -167.5558524 0.23397        -167.7898234   0.839   0.786  12.605   3.015
 526     -167.7898234 0.13764        -167.6521841 0.39207        -168.0442503   1.032   0.915   2.075  18.311
 534     -168.0442503 0.29891        -167.7453423  2.2580        -170.0032985   1.583   1.454   2.673  14.217
 504     -170.0032985  2.5186        -167.4846569 0.12078        -167.6054353   1.683   1.498   2.925  12.990
 464     -167.6054353 0.47060        -167.1348313 0.16501E-01    -167.1513322   1.009   0.953   7.950   4.780
 472     -167.1513322 0.10235E-01    -167.1410968 0.32830        -167.4693919   0.894   0.831   2.154  17.640
 424     -167.4693919 0.87294        -166.5964477 0.14793        -166.7443787   1.321   1.200   2.654  14.316
 435     -166.7443787 0.17064E-02    -166.7426723 0.87232E-02    -166.7513954   0.252   0.250   4.306   8.824
 352     -166.7513954  1.2773        -165.4741030  2.2013        -167.6754150   3.197   2.604   2.426  15.664
 130     -167.6754150  3.4129        -164.2625425 0.76267E-01    -164.3388097   2.128   2.027   3.265  11.637
  76     -164.3388097 0.16350        -164.1753078 0.16645        -164.3417574   0.818   0.773   3.833   9.915
 102     -164.3417574 0.35823E-01    -164.3059342 0.15089        -164.4568242   0.931   0.882   6.682   5.687
 209     -164.4568242 0.29452E-02    -164.4538790 0.85324E-02    -164.4624114   0.259   0.257   6.830   5.564
 183     -164.4624114 0.11056E-01    -164.4513552  1.4220        -165.8733319   1.024   0.964   2.965  12.815
 154     -165.8733319 0.17815        -165.6951831  1.1293        -166.8244465   0.975   0.903  21.946   1.732
 411     -166.8244465 0.15326E-01    -166.8091207 0.92573E-01    -166.9016940   0.581   0.541   2.927  12.984
 392     -166.9016940 0.50852E-01    -166.8508416  1.6646        -168.5154310   1.352   1.211   1.620  23.463
 423     -168.5154310 0.64366        -167.8717662 0.67377        -168.5455393   1.310   1.202   3.314  11.466
 422     -168.5455393 0.62809        -167.9174455 0.27030        -168.1877473   1.499   1.219   3.804   9.989
 373     -168.1877473 0.46760        -167.7201454 0.18486        -167.9050098   1.256   1.144   4.606   8.250
 350     -167.9050098 0.61569        -167.2893223 0.27862        -167.5679440   1.879   1.570   3.908   9.722
 232     -167.5679440 0.19090        -167.3770455 0.80605        -168.1830967   1.197   1.057   3.312  11.474
 274     -168.1830967 0.93665E-01    -168.0894314 0.19966E-02    -168.0914279   0.513   0.510   4.846   7.842
 298     -168.0914279 0.27483E-01    -168.0639447 0.25516        -168.3191029   0.764   0.717   2.652  14.327
 153     -168.3191029 0.36589        -167.9532154 0.36184E-01    -167.9893996   1.234   1.116   2.565  14.816
 181     -167.9893996 0.19620E-01    -167.9697793 0.25476E-01    -167.9952548   0.448   0.441   3.517  10.805
 273     -167.9952548 0.55233E-01    -167.9400216 0.89113        -168.8311558   0.987   0.938   7.762   4.896
 409     -168.8311558 0.20565        -168.6255057 0.29960E-01    -168.6554652   0.734   0.710   7.876   4.825
  75     -168.6554652  1.3457        -167.3097984  2.7107        -170.0205033   2.576   2.115   3.798  10.005
 486     -170.0205033 0.29397        -169.7265377 0.74452        -170.4710626   1.337   1.258   1.674  22.694
 487     -170.4710626 0.39280        -170.0782603 0.40160        -170.4798594   0.920   0.889  30.951   1.228
 503     -170.4798594  2.2262        -168.2536550 0.55597        -168.8096224   1.985   1.200   5.268   7.213
 502     -168.8096224  1.2439        -167.5657617 0.40347E-02    -167.5697963   0.974   0.957   3.889   9.772
 272     -167.5697963  2.7440        -164.8257625  6.9477        -171.7734131   3.697   2.516   2.478  15.338
 408     -171.7734131  8.2070        -163.5663881 0.12231        -163.6886963   3.229   3.080   1.947  19.520
 180     -163.6886963 0.16859        -163.5201086  4.1658        -167.6858725   2.269   1.959   1.967  19.320
 123     -167.6858725  2.3042        -165.3816367  1.4607        -166.8423419   2.007   1.639   2.818  13.485
 206     -166.8423419 0.80262        -166.0397232  3.3914        -169.4310748   2.231   1.812   7.520   5.053
 231     -169.4310748  3.4005        -166.0306006 0.45717        -166.4877714   2.936   2.463   3.582  10.608
 407     -166.4877714 0.34637E-01    -166.4531346 0.29858        -166.7517179   0.703   0.675   2.220  17.120
 451     -166.7517179 0.52046        -166.2312587  1.7786        -168.0098990   1.510   1.369   3.833   9.914
 346     -168.0098990 0.35085        -167.6590465 0.50652        -168.1655699   1.369   1.184   3.094  12.281
 543     -168.1655699  2.4061        -165.7594371  1.7104        -167.4698854   2.201   1.888   2.012  18.886
 539     -167.4698854 0.52595E-01    -167.4172906  2.5805        -169.9978092   1.884   1.757   1.618  23.485
 484     -169.9978092  3.6143        -166.3835089 0.43373        -166.8172420   2.550   1.954   1.811  20.988
 553     -166.8172420 0.17779        -166.6394520  2.1111        -168.7505955   1.317   1.195   2.452  15.500
 518     -168.7505955 0.13762        -168.6129737  1.0836        -169.6966121   1.058   0.972   6.046   6.285
 549     -169.6966121  1.1548        -168.5417825 0.39832E-01    -168.5816150   1.247   1.224  13.453   2.825
 483     -168.5816150 0.10627        -168.4753486 0.43743        -168.9127750   0.728   0.624  15.110   2.515
 367     -168.9127750 0.68573        -168.2270448 0.90765E-02    -168.2361214   0.984   0.955   3.864   9.834
 297     -168.2361214 0.86705        -167.3690758  1.0216        -168.3907245   1.968   1.637   7.521   5.052
 270     -168.3907245  4.3247        -164.0659753  2.7140        -166.7799541   2.807   2.261   3.055  12.437
 205     -166.7799541 0.50452        -166.2754298 0.19034E-01    -166.2944634   1.070   1.045   3.412  11.137
 228     -166.2944634 0.97320        -165.3212669  3.0361        -168.3573308   2.311   2.050   1.747  21.749
 269     -168.3573308 0.27223E-01    -168.3301079 0.10048        -168.4305831   0.471   0.467   6.498   5.848
 251     -168.4305831 0.61813        -167.8124498 0.51051        -168.3229640   1.171   1.109   2.991  12.703
 148     -168.3229640 0.23218E-01    -168.2997463 0.48954E-02    -168.3046417   0.469   0.466   3.511  10.824
  96     -168.3046417 0.85842E-02    -168.2960575 0.19855        -168.4946031   0.721   0.684   3.674  10.344
 147     -168.4946031 0.57218        -167.9224235  1.0367        -168.9591144   1.864   1.462   3.847   9.878
 177     -168.9591144 0.52392        -168.4351910 0.43298        -168.8681676   1.587   1.307   2.123  17.899
  70     -168.8681676 0.65635        -168.2118224 0.68603        -168.8978499   2.076   1.348   2.672  14.222
  95     -168.8978499 0.31160        -168.5862454 0.83185E-01    -168.6694304   0.932   0.856   2.929  12.973
  21     -168.6694304 0.24366        -168.4257674 0.97489        -169.4006562   1.594   1.435   3.873   9.811
  94     -169.4006562 0.49367E-01    -169.3512897 0.14474        -169.4960286   0.545   0.524   4.134   9.193
  69     -169.4960286 0.13037        -169.3656584  3.8867        -173.2523784   1.690   1.539   3.526  10.779

 Number of TS in the path       =    207
 Number of cycles               =     56
 WARNING - zero weight path already exists in DIJKSTRA
 bestpath> Shortest path in Dijkstra has    206 steps with      0 missing connections, weight=     0.0000    
 bestpath> The unconnected minima in the chain and their distances are:
 

 Elapsed time=                                33.33
 OPTIM> # of energy calls=                      27120 time=           0.14 %=  0.4
 OPTIM> # of energy+gradient calls=           1277647 time=          13.65 %= 40.9
 OPTIM> # of energy+gradient+Hessian calls=       618 time=           0.03 %=  0.1
