
 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 15 images and 300 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> 300-iteration DNEB run for minima 1_S and 2_F using 15 images  (DNEB attempt #1)  ...
 tryconnect> Setting DNEB convergence RMS condition to     0.3000000000     for first run
 nebbfgs> Final DNEB force constant      1.194052297    
 Time to go through NEB:    3.0002000000000001E-002
 Double-ended search iterations= 40 RMS= 0.2553 Dev= 43.33% S= 8.07 time= 0.03
 Following    2 images are candidates for TS:    6    8  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1998998215E-05   -0.5890411614E-05
 Converged to TS (number of iterations):          8
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2216025791E-05   -0.2349706847E-06
 Converged to TS (number of iterations):         15
 DNEB run yielded 2 true transition state(s) time=      0.26
 Energies:
  -168.23265098684593     
  -168.37769866971422     
 tryconnect> Resetting DNEB convergence RMS condition to     0.1000000000E-02

 >>>>>  Path run for ts 1 ...
 path> golden section + pushoff, energy, delta, step:     -168.266736123593       -0.340851367473078E-01    0.995934690628392E-01
 Plus  side of path:                      80 steps. Energy=    -170.7790343       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.268955459991       -0.363044731454920E-01   -0.995934690628392E-01
 Minus side of path:                     106 steps. Energy=    -172.2307102       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -170.7790343  2.5464         -168.2326510  3.9981         -172.2307102   6.440   2.163   1.788  21.248
        *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:     -168.387302284243       -0.960361452922598E-02    0.995934690628392E-01
 Plus  side of path:                      77 steps. Energy=    -168.6855886       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -168.382652184599       -0.495351488521578E-02   -0.995934690628392E-01
 Minus side of path:                      68 steps. Energy=    -168.3865902       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -168.6855886 0.30789         -168.3776987 0.88916E-02     -168.3865902   1.315   0.848   3.724  10.204
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     15.093    
 decide> The unconnected minima in the chain and their distances are:
     2        2.37     4     3        1.49     1 
 

 tryconnect> 80-iteration DNEB run for minima 2_F and 4_U using 4 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.512589725    
 Time to go through NEB:    2.3854999999999960E-002
 Double-ended search iterations= 80 RMS= 0.2785 Dev= 24.89% S= 5.59 time= 0.02
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.8975494836E-05   -0.8505048896E-05
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=      0.06
 Energies:
  -165.46135318293196     

 >>>>>  Path run for ts 3 ...
 path> golden section + pushoff, energy, delta, step:     -165.553301467120       -0.919482841882484E-01    0.995934690628392E-01
 Plus  side of path:                      76 steps. Energy=    -171.0586993       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -165.536917584603       -0.755644016710448E-01   -0.995934690628392E-01
 Minus side of path:                      87 steps. Energy=    -173.2523784       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -171.0586993  5.5973         -165.4613532  7.7910         -173.2523784   5.638   2.235   5.028   7.558
        *NEW* (Placed in 7)                                     Known (#2)
 Unconnected minimum 7 found its way to F set.

 tryconnect> 40-iteration DNEB run for minima 1_S and 3_U using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.1529999999999623E-003
 Double-ended search iterations= 40 RMS= 0.0114 Dev= 1.05% S= 1.54 time= 0.00
 Following    1 images are candidates for TS:    2  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.1925089038E-05   -0.4875158851E-05
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=      0.31
 Energies:
  -170.27600220187128     

 >>>>>  Path run for ts 4 ...
 path> golden section + pushoff, energy, delta, step:     -170.303688733004       -0.276865311329288E-01    0.995934690628392E-01
 Plus  side of path:                      70 steps. Energy=    -173.9284266       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.308561865948       -0.325596640766150E-01   -0.995934690628392E-01
 Minus side of path:                      48 steps. Energy=    -170.7790343       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.9284266  3.6524         -170.2760022 0.50303         -170.7790343   2.859   1.485   1.311  28.976
        Known (#1)                                              Known (#3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 7 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     3.1447    
 decide> The unconnected minima in the chain and their distances are:
     7        1.15     4 
 

 tryconnect> 40-iteration DNEB run for minima 4_S and 7_F using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant      1.060900000    
 Time to go through NEB:    4.8770000000000202E-003
 Double-ended search iterations= 40 RMS= 0.5688 Dev= 18.41% S= 2.02 time= 0.00
 Following    1 images are candidates for TS:    1  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.3388364462E-05   -0.3421337965E-05
 Converged to TS (number of iterations):          4
 DNEB run yielded 1 true transition state(s) time=      0.02
 Energies:
  -170.86028714303922     

 >>>>>  Path run for ts 5 ...
 path> golden section + pushoff, energy, delta, step:     -170.890254601512       -0.299674584726972E-01    0.995934690628392E-01
 Plus  side of path:                      80 steps. Energy=    -173.1343170       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -170.893318284791       -0.330311417518772E-01   -0.995934690628392E-01
 Minus side of path:                      56 steps. Energy=    -172.2307102       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.1343170  2.2740         -170.8602871  1.3704         -172.2307102   3.853   1.749   9.035   4.206
        *NEW* (Placed in 8)                                     Known (#4)
 Unconnected minimum 8 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     3.8560    
 decide> The unconnected minima in the chain and their distances are:
     7        1.35     8 
 

 tryconnect> 40-iteration DNEB run for minima 7_F and 8_S using 2 images  (DNEB attempt #1)  ...
 nebbfgs> Final DNEB force constant     0.7894092343    
 Time to go through NEB:    4.2370000000000463E-003
 Double-ended search iterations= 40 RMS= 0.0299 Dev= 1.88% S= 1.58 time= 0.00
 No maximum in profile - using highest image
 Following    1 images are candidates for TS:    1  
 bfgsts> +/- energy changes for displacement along the eigenvector are:    -0.2884741718E-05   -0.7217780364E-06
 Converged to TS (number of iterations):          7
 DNEB run yielded 1 true transition state(s) time=      0.05
 Energies:
  -171.04552567408825     

 >>>>>  Path run for ts 6 ...
 path> golden section + pushoff, energy, delta, step:     -171.062692257839       -0.171665837511341E-01    0.995934690628392E-01
 Plus  side of path:                      70 steps. Energy=    -173.1343170       time=       0.01
 path> golden section - pushoff, energy, delta, step:     -171.053045552974       -0.751987888560279E-02   -0.995934690628392E-01
 Minus side of path:                      56 steps. Energy=    -171.0586993       time=       0.01

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -173.1343170  2.0888         -171.0455257 0.13174E-01     -171.0586993   2.377   1.350   9.007   4.219
        Known (#8)                                              Known (#7)
 ido> Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -173.9284266   3.6524        -170.2760022  0.50303        -170.7790343   1.485   1.485   1.311  28.976
   1     -170.7790343   2.5464        -168.2326510   3.9981        -172.2307102   2.163   2.163   1.788  21.248
   5     -172.2307102   1.3704        -170.8602871   2.2740        -173.1343170   1.749   1.749   9.035   4.206
   6     -173.1343170   2.0888        -171.0455257  0.13174E-01    -171.0586993   1.350   1.350   9.007   4.219
   3     -171.0586993   5.5973        -165.4613532   7.7910        -173.2523784   2.235   2.235   5.028   7.558

 Number of TS in the path       =      5
 Number of cycles               =      4
 bestpathdijkstra> zero weight path exists 
 bestpath> Shortest path in Dijkstra has      5 steps with      0 missing connections, weight=     0.0000    
 bestpath> The unconnected minima in the chain and their distances are:
 

 Elapsed time=                                 1.61
 OPTIM> # of energy calls=                        240 time=           0.00 %=  0.2
 OPTIM> # of energy+gradient calls=             11347 time=           0.47 %= 28.9
 OPTIM> # of energy+gradient+Hessian calls=        15 time=           0.01 %=  0.5
