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

getparams> OPTIM is running on host name
maria
 getparams> Number of atoms (or variables)  determined as     38
 getparams> Number of optimisation degrees of freedom    114
 keyword> Distance tolerance for distinguishing atoms in the same orbit=        0.06000
 keyword> Maximum number of secondary sets in perm.allow file=  5
 keyword> Number of groups of permutable atoms=     1
 fetchz> Hybrid EF/BFGS transition state search, maximum steps=   200
         maximum tangent space steps=  20 or  200 when overlap is better than     0.999900
 fetchz> Initial maximum for EF uphill step=     0.10000000
 fetchz> Maximum value for maximum allowed EF uphill steps=     0.30000000
 fetchz> Minimum value for maximum allowed EF uphill steps=     0.01000000
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> No Hessian: Rayleigh-Ritz max steps=1000 RMS <       0.0005 and |% change|<    0.10E-02
 fetchz> Hessian eigenvector in Rayleigh-Ritz scheme calculated using method    2

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

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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -173.9284266     RMS force=    0.6025238792E-08
 OPTIM> Final energy  =    -173.2523784     RMS force=    0.7462744089E-08
 KeyConnect> Maximum cycles = 1000, maximum images = 10
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 2.00, iteration density = 20.00
 KeyNEB> Initial and final NEB force constants     1.000000000        1.000000000     factor=    1.000000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyConnect> Using 21 images and 400 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=     23.303    
 decide> The unconnected minima in the chain and their distances are:
     2        3.15     1 
 
 tryconnect> First DNEB calculation will use parameters from the NEWNEB line in odata

 tryconnect> 400-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #1)  ...
 tryconnect> Setting DNEB convergence RMS condition to     0.1000000000E-02 for first run
 nebbfgs> Final DNEB force constant      10.03005991    
 Time to go through NEB:   0.95924500000000013     
 Double-ended search iterations= 400 RMS= 0.5285 Dev= 55.32% S= 13.00 time= 0.96
 Following    4 images are candidates for TS:    5   10   13   17  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3379170266E-05   -0.3085901454E-05
 Converged to TS (number of iterations):          4
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2799775956E-05   -0.2788233161E-05
 Converged to TS (number of iterations):          6
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1087489068E-05   -0.1164447639E-05
 Converged to TS (number of iterations):          6
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2755316530E-05   -0.6774677141E-04
 Converged to TS (number of iterations):          3
 DNEB run yielded 4 true transition state(s) time=      0.11
 Energies:
  -170.27600220187136     
  -168.04153466247658     
  -168.07366388190749     
  -171.02487298006173     
 tryconnect> Resetting DNEB convergence RMS condition to     0.1000000000E-02

 >>>>>  Path run for ts 1 ...
 path> golden section + pushoff, energy, delta, step:     -170.308555878720       -0.325536768490622E-01    0.995934690628392E-01
 Plus  side of path:                      47 steps. Energy=    -170.7790343       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.303696160635       -0.276939587634786E-01   -0.995934690628392E-01
 Minus side of path:                      70 steps. Energy=    -173.9284266       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7790343 0.50303         -170.2760022  3.6524         -173.9284266   2.836   1.485   1.312  28.969
        *NEW* (Placed in 3)                                     Known (#1)
 Unconnected minimum 3 found its way to S set.

 >>>>>  Path run for ts 2 ...
 path> golden section + pushoff, energy, delta, step:     -168.070025847218       -0.284911847410569E-01    0.995934690628392E-01
 Plus  side of path:                      82 steps. Energy=    -169.2150674       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.064426193303       -0.228915308267403E-01   -0.995934690628392E-01
 Minus side of path:                     100 steps. Energy=    -168.3148916       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.2150674  1.1735         -168.0415347 0.27336         -168.3148916   2.681   1.403   3.451  11.013
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 path> golden section + pushoff, energy, delta, step:     -168.082417075738       -0.875319383089845E-02    0.995934690628392E-01
 Plus  side of path:                      83 steps. Energy=    -170.6942035       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.084760107767       -0.110962258592338E-01   -0.995934690628392E-01
 Minus side of path:                     118 steps. Energy=    -171.2290835       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.6942035  2.6205         -168.0736639  3.1554         -171.2290835   7.377   2.472   1.552  24.478
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 >>>>>  Path run for ts 4 ...
 path> golden section + pushoff, energy, delta, step:     -171.126829222237       -0.101956242175589        0.995934690628392E-01
 Plus  side of path:                      48 steps. Energy=    -173.2523784       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -171.126795064223       -0.101922084161714       -0.995934690628392E-01
 Minus side of path:                      62 steps. Energy=    -172.9586334       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.2523784  2.2275         -171.0248730  1.9338         -172.9586334   3.267   1.517   1.468  25.882
        Known (#2)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 8 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     14.686    
 decide> The unconnected minima in the chain and their distances are:
     8        2.24     4     5        1.67     3 
 

 tryconnect> 80-iteration DNEB run for minima 4_U and 8_F using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    1.6027999999999931E-002
 Double-ended search iterations= 80 RMS= 0.2746 Dev= 10.46% S= 4.82 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1414484132E-05   -0.7967782039E-05
 Converged to TS (number of iterations):          9
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1392852397E-05   -0.7478388966E-06
 Converged to TS (number of iterations):          5
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -170.85766188691326     
  -168.72126944866665     

 >>>>>  Path run for ts 5 ...
 path> golden section + pushoff, energy, delta, step:     -170.890737054807       -0.330751678941965E-01    0.995934690628392E-01
 Plus  side of path:                      60 steps. Energy=    -172.8777364       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.897187083943       -0.395251970292634E-01   -0.995934690628392E-01
 Minus side of path:                      51 steps. Energy=    -171.7734131       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  2.0201         -170.8576619 0.91575         -171.7734131   2.205   1.491  15.379   2.471
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.

 >>>>>  Path run for ts 6 ...
 path> golden section + pushoff, energy, delta, step:     -168.730613426619       -0.934397795259656E-02    0.995934690628392E-01
 Plus  side of path:                      84 steps. Energy=    -172.9586334       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.729973488687       -0.870404002026248E-02   -0.995934690628392E-01
 Minus side of path:                      88 steps. Energy=    -169.4549566       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.9586334  4.2374         -168.7212694 0.73369         -169.4549566   4.505   1.742   5.964   6.371
        Known (#8)                                              *NEW* (Placed in 11)
 Unconnected minimum 11 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 3_S and 5_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.000000000    
 Time to go through NEB:    1.0760000000000103E-002
 Double-ended search iterations= 60 RMS= 0.0418 Dev= 3.95% S= 2.68 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1662189931E-05   -0.1707393324E-05
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.22742494796358     

 >>>>>  Path run for ts 7 ...
 path> golden section + pushoff, energy, delta, step:     -168.241025148045       -0.136002000818110E-01    0.995934690628392E-01
 Plus  side of path:                      73 steps. Energy=    -168.3148916       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.243631590859       -0.162066428957814E-01   -0.995934690628392E-01
 Minus side of path:                      90 steps. Energy=    -169.3044583       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.3148916 0.87467E-01     -168.2274249  1.0770         -169.3044583   2.265   1.329   3.093  12.285
        Known (#5)                                              *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 12 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     12.795    
 decide> The unconnected minima in the chain and their distances are:
    11        2.12     4    12        1.51     3 
 

 tryconnect> 80-iteration DNEB run for minima 4_U and 11_F using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.6278999999999932E-002
 Double-ended search iterations= 80 RMS= 0.2437 Dev= 14.96% S= 4.80 time= 0.02
 Following    2 images are candidates for TS:    1    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.4611732663E-05   -0.4484274172E-05
 Converged to TS (number of iterations):          4
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1704178004E-05   -0.1225442219E-05
 Converged to TS (number of iterations):          4
 DNEB run yielded 2 true transition state(s) time=      0.05
 Energies:
  -168.99395566865445     
  -169.42917896578609     

 >>>>>  Path run for ts 8 ...
 path> golden section + pushoff, energy, delta, step:     -169.039624763111       -0.456690944561728E-01    0.995934690628392E-01
 Plus  side of path:                      87 steps. Energy=    -172.8777364       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.033639190970       -0.396835223159258E-01   -0.995934690628392E-01
 Minus side of path:                      70 steps. Energy=    -169.5869636       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  3.8838         -168.9939557 0.59301         -169.5869636   3.832   1.493   7.209   5.271
        Known (#9)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 >>>>>  Path run for ts 9 ...
 path> golden section + pushoff, energy, delta, step:     -169.442631573922       -0.134526081356512E-01    0.995934690628392E-01
 Plus  side of path:                      85 steps. Energy=    -172.8777364       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.439068258143       -0.988929235646197E-02   -0.995934690628392E-01
 Minus side of path:                      63 steps. Energy=    -169.4549566       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  3.4486         -169.4291790 0.25778E-01     -169.4549566   3.547   1.314   3.886   9.780
        Known (#9)                                              Known (#11)
 Unconnected minimum 9 found its way to F set.

 tryconnect> 60-iteration DNEB run for minima 3_S and 12_U using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7440939149    
 Time to go through NEB:    9.3939999999999024E-003
 Double-ended search iterations= 60 RMS= 0.0425 Dev= 3.75% S= 1.83 time= 0.01
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2402539536E-05   -0.9126725331E-06
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -169.27424922756902     

 >>>>>  Path run for ts 10 ...
 path> golden section + pushoff, energy, delta, step:     -169.283422958644       -0.917373107475328E-02    0.995934690628392E-01
 Plus  side of path:                      68 steps. Energy=    -169.3044583       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -169.290215314547       -0.159660869775848E-01   -0.995934690628392E-01
 Minus side of path:                     100 steps. Energy=    -170.7790343       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -169.3044583 0.30209E-01     -169.2742492  1.5048         -170.7790343   3.125   1.505   3.105  12.239
        Known (#12)                                             Known (#3)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     7.1641    
 decide> The unconnected minima in the chain and their distances are:
     9        1.97     4 
 

 tryconnect> 60-iteration DNEB run for minima 4_S and 9_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.3933999999999891E-002
 Double-ended search iterations= 60 RMS= 0.0450 Dev= 5.38% S= 2.75 time= 0.01
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3735768473E-05   -0.3775693017E-05
 Converged to TS (number of iterations):         11
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -171.25859689621126     

 >>>>>  Path run for ts 11 ...
 path> golden section + pushoff, energy, delta, step:     -171.287065791757       -0.284688955456431E-01    0.995934690628392E-01
 Plus  side of path:                      62 steps. Energy=    -171.3273614       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -171.298858093380       -0.402611971690590E-01   -0.995934690628392E-01
 Minus side of path:                      60 steps. Energy=    -172.1249800       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.3273614 0.68765E-01     -171.2585969 0.86638         -172.1249800   1.234   0.810   6.392   5.945
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     9.7902    
 decide> The unconnected minima in the chain and their distances are:
    13        2.28     4 
 

 tryconnect> 80-iteration DNEB run for minima 4_S and 13_F using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    1.6243000000000229E-002
 Double-ended search iterations= 80 RMS= 0.3307 Dev= 12.20% S= 5.04 time= 0.02
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3142459917E-05   -0.9012088356E-06
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -167.03905773593635     

 >>>>>  Path run for ts 12 ...
 path> golden section + pushoff, energy, delta, step:     -167.056998019072       -0.179402831358857E-01    0.995934690628392E-01
 Plus  side of path:                     234 steps. Energy=    -170.5497696       time=       0.04
 path> golden section - pushoff, energy, delta, step:     -167.056978882864       -0.179211469273923E-01   -0.995934690628392E-01
 Minus side of path:                     196 steps. Energy=    -169.6625672       time=       0.03

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.5497696  3.5107         -167.0390577  2.6235         -169.6625672  15.526   3.230   2.146  17.710
        *NEW* (Placed in 16)                                    *NEW* (Placed in 17)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 17 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     10.023    
 decide> The unconnected minima in the chain and their distances are:
     2        2.30     4 
 

 tryconnect> 80-iteration DNEB run for minima 2_F and 4_S using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.425760887    
 Time to go through NEB:    2.6254999999999917E-002
 Double-ended search iterations= 80 RMS= 0.1208 Dev= 10.57% S= 4.15 time= 0.03
 Following    1 images are candidates for TS:    3  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2330612745E-05   -0.7441435912E-06
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.04
 Energies:
  -166.60046348945508     

 >>>>>  Path run for ts 13 ...
 path> golden section + pushoff, energy, delta, step:     -166.614751723205       -0.142882337501078E-01    0.995934690628392E-01
 Plus  side of path:                      73 steps. Energy=    -166.8823114       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.606288441999       -0.582495254425908E-02   -0.961492836905121E-01
 Minus side of path:                     145 steps. Energy=    -169.5321737       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8823114 0.28185         -166.6004635  2.9317         -169.5321737   5.566   1.899   2.328  16.322
        *NEW* (Placed in 18)                                    *NEW* (Placed in 19)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 19 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      2 missing connections, weight=     7.6494    
 decide> The unconnected minima in the chain and their distances are:
    13        1.39    18    18        1.29     4 
 

 tryconnect> 40-iteration DNEB run for minima 13_F and 18_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    4.1439999999997035E-003
 Double-ended search iterations= 40 RMS= 0.0575 Dev= 2.74% S= 1.80 time= 0.00
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2741749057E-05   -0.2655600611E-05
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.65264137341137     

 >>>>>  Path run for ts 14 ...
 path> golden section + pushoff, energy, delta, step:     -166.676956962671       -0.243155892594302E-01    0.995934690628392E-01
 Plus  side of path:                      87 steps. Energy=    -166.8823114       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -166.677168297143       -0.245269237321111E-01   -0.995934690628392E-01
 Minus side of path:                      94 steps. Energy=    -169.5869636       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -166.8823114 0.22967         -166.6526414  2.9343         -169.5869636   3.747   1.388   4.473   8.496
        Known (#18)                                             Known (#13)
 Unconnected minimum 18 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 4_S and 18_F using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8884870479    
 Time to go through NEB:    4.2759999999999465E-003
 Double-ended search iterations= 40 RMS= 0.1972 Dev= 0.74% S= 1.92 time= 0.00
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.4029338612E-05   -0.1598247792E-05
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -166.65264137341228     
 isnewts> transition state is the same as number       14 energy=     -166.6526413734
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     7.2899    
 decide> The unconnected minima in the chain and their distances are:
    18        1.29     4 
 

 tryconnect> 100-iteration DNEB run for minima 4_S and 18_F using 5 images  (DNEB attempt #2)  ...
 nebbfgs> Final DNEB force constant      1.702433061    
 Time to go through NEB:    4.2289999999999939E-002
 Double-ended search iterations= 100 RMS= 0.1274 Dev= 27.46% S= 2.98 time= 0.04
 Following    1 images are candidates for TS:    5  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2697383366E-05   -0.2706870873E-05
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -166.65264137341154     
 isnewts> transition state is the same as number       14 energy=     -166.6526413734
 tryconnect> Will not repeat search for TS      1 same as TS     14
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 19 minima and 14 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      1 missing connections, weight=     8.2599    
 decide> The unconnected minima in the chain and their distances are:
    19        2.11     4 
 

 tryconnect> 80-iteration DNEB run for minima 4_S and 19_F using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.343916379    
 Time to go through NEB:    2.4839000000000055E-002
 Double-ended search iterations= 80 RMS= 0.0566 Dev= 5.16% S= 3.91 time= 0.02
 Following    2 images are candidates for TS:    1    4  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3781029079E-05   -0.4303305047E-05
 Converged to TS (number of iterations):          3
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1698901514E-05   -0.1732365376E-05
 Converged to TS (number of iterations):         13
 DNEB run yielded 2 true transition state(s) time=      0.11
 Energies:
  -168.15116974652938     
  -168.88175573400949     

 >>>>>  Path run for ts 15 ...
 path> golden section + pushoff, energy, delta, step:     -168.188150175741       -0.369804292116100E-01    0.995934690628392E-01
 Plus  side of path:                      81 steps. Energy=    -170.2176781       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.189549221725       -0.383794751953701E-01   -0.995934690628392E-01
 Minus side of path:                      83 steps. Energy=    -169.2150674       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.2176781  2.0665         -168.1511697  1.0639         -169.2150674   3.378   1.583   7.193   5.283
        *NEW* (Placed in 20)                                    Known (#4)
 Unconnected minimum 20 found its way to S set.

 >>>>>  Path run for ts 16 ...
 path> golden section + pushoff, energy, delta, step:     -168.894603290622       -0.128475566120301E-01    0.995934690628392E-01
 Plus  side of path:                      48 steps. Energy=    -168.9419620       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.900202642375       -0.184469083656040E-01   -0.995934690628392E-01
 Minus side of path:                     118 steps. Energy=    -172.8777364       time=       0.02

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.9419620 0.60206E-01     -168.8817557  3.9960         -172.8777364   5.441   2.058   2.885  13.172
        *NEW* (Placed in 21)                                    Known (#9)
 Unconnected minimum 21 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 21 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     5.3337    
 decide> The unconnected minima in the chain and their distances are:
    19        1.67    20 
 

 tryconnect> 60-iteration DNEB run for minima 19_F and 20_S using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.2465999999999866E-002
 Double-ended search iterations= 60 RMS= 0.2354 Dev= 6.99% S= 3.26 time= 0.01
 Following    1 images are candidates for TS:    1  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2142227885E-05   -0.1337424436E-05
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=      0.09
 Energies:
  -168.88175573400915     
 isnewts> transition state is the same as number       16 energy=     -168.8817557340
 tryconnect> Will not repeat search for TS      1 same as TS     16
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 21 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     5.5161    
 decide> The unconnected minima in the chain and their distances are:
    13        1.71    20 
 

 tryconnect> 60-iteration DNEB run for minima 13_F and 20_S using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    1.2116999999999933E-002
 Double-ended search iterations= 60 RMS= 0.0763 Dev= 6.69% S= 2.87 time= 0.01
 Following    1 images are candidates for TS:    1  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.8041062785E-05   -0.7679824336E-05
 Converged to TS (number of iterations):          5
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -168.53176860853188     

 >>>>>  Path run for ts 17 ...
 path> golden section + pushoff, energy, delta, step:     -168.606843975844       -0.750753673123654E-01    0.995934690628392E-01
 Plus  side of path:                      80 steps. Energy=    -172.8777364       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.602313623566       -0.705450150342983E-01   -0.995934690628392E-01
 Minus side of path:                      85 steps. Energy=    -169.5869636       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  4.3460         -168.5317686  1.0552         -169.5869636   4.433   1.807   9.161   4.148
        Known (#9)                                              Known (#13)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 21 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     6.4430    
 decide> The unconnected minima in the chain and their distances are:
    11        1.86    20 
 

 tryconnect> 60-iteration DNEB run for minima 11_F and 20_S using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    9.4249999999997947E-003
 Double-ended search iterations= 60 RMS= 0.1236 Dev= 4.40% S= 3.20 time= 0.01
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2919346855E-05   -0.2999172949E-05
 Converged to TS (number of iterations):          6
 DNEB run yielded 1 true transition state(s) time=      0.03
 Energies:
  -170.15568331705660     

 >>>>>  Path run for ts 18 ...
 path> golden section + pushoff, energy, delta, step:     -170.176100696091       -0.204173790339723E-01    0.995934690628392E-01
 Plus  side of path:                      67 steps. Energy=    -172.8777364       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.188089036684       -0.324057196269507E-01   -0.995934690628392E-01
 Minus side of path:                      65 steps. Energy=    -172.2375628       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  2.7221         -170.1556833  2.0819         -172.2375628   4.177   1.844   2.505  15.170
        Known (#9)                                              *NEW* (Placed in 22)
 Unconnected minimum 22 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 22 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     5.2362    
 decide> The unconnected minima in the chain and their distances are:
    22        1.66    20 
 

 tryconnect> 60-iteration DNEB run for minima 20_S and 22_F using 3 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.8374842567    
 Time to go through NEB:    1.0074000000000360E-002
 Double-ended search iterations= 60 RMS= 0.0317 Dev= 1.98% S= 2.26 time= 0.01
 Following    1 images are candidates for TS:    1  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2274117094E-05   -0.2121704057E-05
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.04952690476921     

 >>>>>  Path run for ts 19 ...
 path> golden section + pushoff, energy, delta, step:     -170.070913987427       -0.213870826573554E-01    0.995934690628392E-01
 Plus  side of path:                      72 steps. Energy=    -172.8777364       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.067746454107       -0.182195493377435E-01   -0.995934690628392E-01
 Minus side of path:                      59 steps. Energy=    -170.2176781       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -172.8777364  2.8282         -170.0495269 0.16815         -170.2176781   2.807   1.373   1.838  20.678
        Known (#9)                                              Known (#20)
 ido> Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -173.9284266   3.6524        -170.2760022  0.50303        -170.7790343   1.485   1.485   1.312  28.969
  10     -170.7790343   1.5048        -169.2742492  0.30209E-01    -169.3044583   1.505   1.505   3.105  12.239
   7     -169.3044583   1.0770        -168.2274249  0.87467E-01    -168.3148916   1.329   1.329   3.093  12.285
   2     -168.3148916  0.27336        -168.0415347   1.1735        -169.2150674   1.403   1.403   3.451  11.013
  15     -169.2150674   1.0639        -168.1511697   2.0665        -170.2176781   1.583   1.583   7.193   5.283
  19     -170.2176781  0.16815        -170.0495269   2.8282        -172.8777364   1.373   1.373   1.838  20.678
   9     -172.8777364   3.4486        -169.4291790  0.25778E-01    -169.4549566   1.314   1.314   3.886   9.780
   6     -169.4549566  0.73369        -168.7212694   4.2374        -172.9586334   1.742   1.742   5.964   6.371
   4     -172.9586334   1.9338        -171.0248730   2.2275        -173.2523784   1.517   1.517   1.468  25.882

 Number of TS in the path       =      9
 Number of cycles               =     13
 bestpathdijkstra> zero weight path exists 
 bestpath> Shortest path in Dijkstra has      9 steps with      0 missing connections, weight=     0.0000    
 bestpath> The unconnected minima in the chain and their distances are:
 

 Elapsed time=                                 4.37
 OPTIM> # of energy calls=                        760 time=           0.01 %=  0.3
 OPTIM> # of energy+gradient calls=             42555 time=           1.74 %= 39.7
 OPTIM> # of energy+gradient+Hessian calls=        27 time=           0.01 %=  0.3
