
 OPTIM version 22983, 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    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp29.ch.
                 Created on  5/28/12 at 13:13:11 by user: wales       

            Maximum number of ATOMS:     25140, and RESidues:       14000
            Current HEAP size:         2048000, and STACK size:    500000

 RDTITL> * INPUT FILE FOR TRYPZIP 1LE1
 RDTITL> *
  
 CHARMM>    BOMLev -2
 Parameter: TOP <- "toph19_eef1_bs360.inp"
 Parameter: PAR <- "param19_eef1_bs360.inp"
  
 CHARMM>    WRNLEV -1
  
 CHARMM>    PRNLEV 1
 NBOND          152
 NTHETA          223
 NPHI           88

chsetdihe> number of internal coordinates for segment    1
 chsetdihe> NPHIPSI           24
 chsetdihe> NOMEGAC           11
 chsetdihe> NSIDECHAIN           27
 chsetdihe> NCHIRAL           13

chsetdihe> total number of internal coordinates
 chsetdihe> NPHIPSITOT=            24
 chsetdihe> NOMEGACTOT=            11
 chsetdihe> NSIDECHAINTOT=            27
 chsetdihe> NCHIRALTOT=            13

 chsetdihe>            51  twistable dihedrals identified
chsetdihe> SEG-NR, NSEGATOMS :    1     145

 fetchz> Hybrid EF/BFGS transition state search, maximum steps= 250
         maximum tangent space steps=   5 or  100 when overlap is better than     0.999900
 fetchz> Uphill mode is    0 for initial step and    0 after that
 fetchz> Steps for largest Hessian e/vector= 100, smallest e/vector=2000 convergence at       0.0020%

 fetchz>  435 Cartesian coordinates will be optimised for  145 CHARMM atoms

 fetchz> Lowest   1 eigenvalues and eigenvectors will be calculated non-iteratively
 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
 keywords> Cutoff for identifying atoms in the same orbit=    0.2000000000    
 keywords> lpermdist neighbours, threshold, max sep=    10     1.000000000         3
 fetchz> Convergence criterion for LBFGS optimization: RMS force< 0.10000000E-05 maximum steps= 10000
 fetchz> Maximum energy rise in LBFGS minimization=    0.1000000000E-01
 fetchz> Number of updates in LBFGS=    10000
 fetchz> Number of updates in XLBFGS=   4
 fetchz> Number of updates in mind=   4
 fetchz> Initial guess for diagonal elements in LBFGS=     0.0100
 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> Coordinates for intermediate steps will not be dumped to file points


 natintsetup, NATOMS          145
 cartres           12
 KeyInt>> Using natural internal coordinates. # of coords =        429
 KeyInt>> Parameter file for internal coordinates is naturals-noH.par                                                                                    
 KeyInt>> KD, NNZ are         50      4500
 KeyInt>> Back transform convergence (for interpolation)     0.1000000000E-07
 KeyInt>> Back transform convergence criterion (except for interpolation)     0.1000000000E-03
 KeyInt>> Using internal coordinates for interpolation.
 KeyInt>> using simple internal interpolation.    Image points will not be evenly distributed in Cartesians
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -380.1934631     RMS force=    0.9683759579E-06
 OPTIM> Final energy  =    -393.5152156     RMS force=    0.9313498148E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 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
 KeyDecide> Cost function in Dijkstra algorithm is D^3

 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 1 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.38038E+06
 decide> The unconnected minima in the chain and their distances are:
     2       72.46     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 735 RMS= 0.1010 Dev= 0.67% S= 77.45 time= 18.92
 Following    1 images are candidates for TS:    7  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.62
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.76076E+06
 decide> The unconnected minima in the chain and their distances are:
     2       72.46     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 805 RMS= 0.0582 Dev= 2.20% S= 81.58 time= 21.90
 Following    1 images are candidates for TS:    8  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.28
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     25 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 2_F using 25 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 875 RMS= 0.0436 Dev= 2.36% S= 82.24 time= 25.88
 Following    1 images are candidates for TS:    9  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.63
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     27 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 2_F using 27 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8803147734E-01
 Double-ended search iterations= 945 RMS= 0.0384 Dev= 3.96% S= 87.14 time= 30.09
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.61
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     29 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1015-iteration DNEB run for minima 1_S and 2_F using 29 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.7984714498E-01
 Double-ended search iterations= 1015 RMS= 0.0483 Dev= 4.31% S= 87.05 time= 34.71
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.02
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     31 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1085-iteration DNEB run for minima 1_S and 2_F using 31 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.4194648369    
 Double-ended search iterations= 1085 RMS= 0.0857 Dev= 8.89% S= 91.46 time= 39.58
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.78
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     34 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1190-iteration DNEB run for minima 1_S and 2_F using 34 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1365657147    
 Double-ended search iterations= 1190 RMS= 0.0346 Dev= 4.84% S= 89.05 time= 47.69
 Following    1 images are candidates for TS:   11  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  22.04
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> There appear to be no connections left to try in DIJKSTRA
 decide> Increasing maximum number of images to     37 and clearing weights
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     1 
 

 tryconnect> 1295-iteration DNEB run for minima 1_S and 2_F using 37 images  (DNEB attempt #4)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5098621309    
 Double-ended search iterations= 1295 RMS= 0.1572 Dev= 4.40% S= 85.71 time= 56.06
 Following    1 images are candidates for TS:   15  
 Converged to TS (number of iterations):        106
 DNEB run yielded 1 true transition state(s) time=   7.73

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1455 steps. Energy=    -380.1934631       time=       4.34
 Minus side of path:                    1300 steps. Energy=    -384.5540878       time=       3.61

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631  1.4195         -378.7739498  5.7801         -384.5540878  59.186  49.639   1.783  81.337
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     93280.    
 decide> The unconnected minima in the chain and their distances are:
     2       45.35     3 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 3_S using 13 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.227044011    
 Double-ended search iterations= 455 RMS= 0.1063 Dev= 1.25% S= 51.35 time= 7.60
 Following    2 images are candidates for TS:    9   11  
 Converged to TS (number of iterations):         58
 Converged to TS (number of iterations):        232
 DNEB run yielded 2 true transition state(s) time=  22.74

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1006 steps. Energy=    -383.8582435       time=       2.35
 Minus side of path:                    1068 steps. Energy=    -387.2712133       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8582435  1.5021         -382.3561536  4.9151         -387.2712133  23.973  22.832   2.263  64.073
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1031 steps. Energy=    -388.6098220       time=       2.45
 Minus side of path:                    1339 steps. Energy=    -392.7270970       time=       3.93

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.6098220  7.2652         -381.3445969  11.383         -392.7270970  32.408  10.761   3.589  40.402
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 7 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      2 missing connections, weight=     34277.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.29     5     4       27.12     3 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 5_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0930 Dev= 1.60% S= 25.24 time= 2.28
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=   7.08

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     942 steps. Energy=    -387.2712133       time=       2.08
 Minus side of path:                    1502 steps. Energy=    -390.2546329       time=       4.90

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133 0.62679E-01     -387.2085347  3.0461         -390.2546329  41.854  41.053   2.266  63.989
        Known (#5)                                              *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 3_S and 4_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 280 RMS= 0.3767 Dev= 0.80% S= 27.90 time= 2.90
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        136
 DNEB run yielded 1 true transition state(s) time=  10.28

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     939 steps. Energy=    -385.9531449       time=       2.10
 Minus side of path:                     928 steps. Energy=    -384.3517866       time=       2.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9531449  1.6567         -384.2963967 0.55390E-01     -384.3517866  11.179  11.052   2.308  62.830
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      3 missing connections, weight=     38078.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.37     4     4       14.15    10    10       26.65     3 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 4_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1352 Dev= 0.51% S= 27.44 time= 2.29
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         36
 DNEB run yielded 1 true transition state(s) time=   4.05
 isnewts> transition state is the same as number        2 energy=     -382.3561536345
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1078 steps. Energy=    -387.2712133       time=       2.61
 Minus side of path:                    1016 steps. Energy=    -383.8582435       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  4.9151         -382.3561536  1.5021         -383.8582435  23.973  22.831   2.256  64.274
        Known (#5)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 4_U and 10_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2954 Dev= 0.24% S= 14.59 time= 0.75
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         35
 DNEB run yielded 1 true transition state(s) time=   3.93

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1001 steps. Energy=    -383.8582435       time=       2.32
 Minus side of path:                     951 steps. Energy=    -385.9531449       time=       2.14

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8582435 0.28288         -383.5753651  2.3778         -385.9531449  18.300  15.163   3.371  43.012
        Known (#4)                                              Known (#9)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 3_S and 10_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 245 RMS= 2.2299 Dev= 0.60% S= 27.58 time= 2.21
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=   5.43

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     942 steps. Energy=    -385.1178926       time=       2.06
 Minus side of path:                     892 steps. Energy=    -384.6819565       time=       1.87

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.1178926 0.69476         -384.4231299 0.25883         -384.6819565   7.066   6.899   2.421  59.896
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      3 missing connections, weight=     43197.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.96     9    10       26.58    11    11        4.83     3 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 9_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.903547996    
 Double-ended search iterations= 280 RMS= 0.2931 Dev= 1.83% S= 32.10 time= 2.98
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         90
 DNEB run yielded 1 true transition state(s) time=   8.33

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     981 steps. Energy=    -387.2712133       time=       2.22
 Minus side of path:                     977 steps. Energy=    -386.7471328       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  1.6650         -385.6062354  1.1409         -386.7471328  16.645  15.819   1.730  83.821
        Known (#5)                                              *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 10_U and 11_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      11.57625000    
 Double-ended search iterations= 245 RMS= 0.4368 Dev= 0.30% S= 27.36 time= 2.23
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        107
 DNEB run yielded 1 true transition state(s) time=   7.17

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     899 steps. Energy=    -384.5540878       time=       1.89
 Minus side of path:                     947 steps. Energy=    -385.1178926       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5540878 0.18849E-01     -384.5352389 0.58265         -385.1178926   5.093   4.831   5.438  26.666
        Known (#3)                                              Known (#11)
 Unconnected minimum 11 found its way to S set.
 newconnect> skipping DIJKSTRA pair number        3 minima       11       3 distance is now      0.000000000    
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     45497.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.21    10     4       27.40    11 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 10_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.726574146    
 Double-ended search iterations= 280 RMS= 0.1484 Dev= 0.62% S= 32.96 time= 2.95
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         53
 DNEB run yielded 1 true transition state(s) time=   4.85
 isnewts> transition state is the same as number        2 energy=     -382.3561536345
 tryconnect> Will not repeat search for TS      1 same as TS      2

 tryconnect> 280-iteration DNEB run for minima 4_U and 11_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      4.581115220    
 Double-ended search iterations= 280 RMS= 3.4150 Dev= 0.50% S= 28.58 time= 2.93
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        114
 DNEB run yielded 1 true transition state(s) time=   8.40

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     964 steps. Energy=    -387.3049664       time=       2.19
 Minus side of path:                     984 steps. Energy=    -385.9531449       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3049664  4.8218         -382.4832156  3.4699         -385.9531449  23.741  22.462   6.922  20.947
        *NEW* (Placed in 14)                                    Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 14 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     35895.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.34    13    14       22.00    11 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 13_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0955 Dev= 0.87% S= 32.17 time= 3.00
 Following    2 images are candidates for TS:    5    7  
 Converged to TS (number of iterations):        107
 Converged to TS (number of iterations):         26
 DNEB run yielded 2 true transition state(s) time=  10.54
 isnewts> transition state is the same as number        4 energy=     -387.2085347170
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01
 isnewts> transition state is the same as number        9 energy=     -385.6062354272
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 12 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1502 steps. Energy=    -390.2546329       time=       4.91
 Minus side of path:                     942 steps. Energy=    -387.2712133       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  3.0461         -387.2085347 0.62679E-01     -387.2712133  41.819  41.018   2.284  63.482
        Known (#8)                                              Known (#5)
 Connection established between members of the U set.

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     977 steps. Energy=    -387.2712133       time=       2.21
 Minus side of path:                     991 steps. Energy=    -386.7471328       time=       2.29

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  1.6650         -385.6062354  1.1409         -386.7471328  16.645  15.819   1.730  83.829
        Known (#5)                                              Known (#13)
 Connection established between members of the U set.

 tryconnect> 210-iteration DNEB run for minima 11_S and 14_U using 6 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      77.61587555    
 Double-ended search iterations= 947 RMS= 150.6420 Dev= 0.17% S= 22.07 time= 7.45
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   5.40
 isnewts> transition state is the same as number       11 energy=     -382.4832156434
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     971 steps. Energy=    -387.3049664       time=       2.21
 Minus side of path:                     995 steps. Energy=    -385.9531449       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3049664  4.8218         -382.4832156  3.4699         -385.9531449  23.741  22.463   6.912  20.979
        Known (#14)                                             Known (#9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 14 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     41860.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.29     5    14       23.62     3 
 

 tryconnect> 1295-iteration DNEB run for minima 2_F and 5_U using 37 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 1295 RMS= 0.0386 Dev= 9.03% S= 34.76 time= 62.34
 Following    1 images are candidates for TS:   32  
 Converged to TS (number of iterations):         38
 DNEB run yielded 1 true transition state(s) time=   3.67
 isnewts> transition state is the same as number        4 energy=     -387.2085347170
 tryconnect> Will not repeat search for TS      1 same as TS      4

 tryconnect> 245-iteration DNEB run for minima 3_S and 14_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      109.2133313    
 Double-ended search iterations= 990 RMS= 356.0827 Dev= 4.86% S= 24.14 time= 9.26
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   4.69

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1203 steps. Energy=    -385.9531449       time=       3.21
 Minus side of path:                    1107 steps. Energy=    -387.6675252       time=       2.76

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9531449  6.1625         -379.7906249  7.8769         -387.6675252  39.136  20.495   8.069  17.970
        Known (#9)                                              *NEW* (Placed in 15)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 15 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     48390.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.37     4    15       25.06    11 
 

 tryconnect> 1295-iteration DNEB run for minima 2_F and 4_U using 37 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.009492144    
 Double-ended search iterations= 1295 RMS= 0.0631 Dev= 4.76% S= 39.73 time= 62.46
 Following    1 images are candidates for TS:   32  
 Converged to TS (number of iterations):         27
 DNEB run yielded 1 true transition state(s) time=   3.59
 isnewts> transition state is the same as number        9 energy=     -385.6062354275
 tryconnect> Will not repeat search for TS      1 same as TS      9

 tryconnect> 245-iteration DNEB run for minima 11_S and 15_U using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 245 RMS= 0.1537 Dev= 0.62% S= 25.89 time= 2.25
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         33
 DNEB run yielded 1 true transition state(s) time=   3.88

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1111 steps. Energy=    -387.6675252       time=       2.77
 Minus side of path:                    1054 steps. Energy=    -385.1178926       time=       2.49

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6675252  3.8194         -383.8481187  1.2698         -385.1178926  26.062  25.069   2.219  65.335
        Known (#15)                                             Known (#11)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     48460.    
 decide> The unconnected minima in the chain and their distances are:
     2       36.46    15 
 

 tryconnect> 350-iteration DNEB run for minima 2_F and 15_S using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 350 RMS= 0.3728 Dev= 0.48% S= 40.42 time= 4.62
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   5.65

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1005 steps. Energy=    -380.3652546       time=       2.29
 Minus side of path:                    1087 steps. Energy=    -387.2712133       time=       2.65

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3652546  4.5442         -375.8210945  11.450         -387.2712133  27.781  16.007   2.826  51.309
        *NEW* (Placed in 16)                                    Known (#5)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 16 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     13014.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.52    16 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 16_S using 7 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.446089162    
 Double-ended search iterations= 245 RMS= 0.2128 Dev= 0.44% S= 24.39 time= 2.26
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         82
 DNEB run yielded 1 true transition state(s) time=   5.74

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                     978 steps. Energy=    -380.9785863       time=       2.20
 Minus side of path:                     984 steps. Energy=    -380.3652546       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9785863 0.74253         -380.2360595 0.12920         -380.3652546  12.310  10.186   5.878  24.669
        *NEW* (Placed in 17)                                    Known (#16)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 17 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     22303.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.15    17 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 17_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.768894829    
 Double-ended search iterations= 280 RMS= 0.2623 Dev= 1.63% S= 29.92 time= 2.93
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        160
 DNEB run yielded 1 true transition state(s) time=  11.49
 isnewts> transition state is the same as number       18 energy=     -380.2360595431
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     981 steps. Energy=    -380.9785863       time=       2.20
 Minus side of path:                     994 steps. Energy=    -380.3652546       time=       2.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9785863 0.74253         -380.2360595 0.12920         -380.3652546  12.310  10.185   5.886  24.634
        Known (#17)                                             Known (#16)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 20 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     26028.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.52    16 
 

 tryconnect> 1295-iteration DNEB run for minima 2_F and 16_S using 37 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      3.255713058    
 Double-ended search iterations= 1295 RMS= 0.0421 Dev= 4.43% S= 34.21 time= 61.54
 Following    2 images are candidates for TS:   21   33  
 Converged to TS (number of iterations):         88
 Converged to TS (number of iterations):        117
 DNEB run yielded 2 true transition state(s) time=  15.60
 isnewts> transition state is the same as number        4 energy=     -387.2085347170
 tryconnect> Will not repeat search for TS      1 same as TS      4

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     946 steps. Energy=    -381.8462331       time=       2.08
 Minus side of path:                    1323 steps. Energy=    -387.2712133       time=       3.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8462331 0.31398E-01     -381.8148349  5.4564         -387.2712133  15.634  14.599   2.103  68.948
        *NEW* (Placed in 18)                                    Known (#5)
 Unconnected minimum 18 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 21 >>>>>>>>>>>>>>>>>>>>> 18 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     24540.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.06    18 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 18_S using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0767 Dev= 0.90% S= 32.24 time= 2.95
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    8  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.60
 isnewts> transition state is the same as number       20 energy=     -381.8148349081
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     995 steps. Energy=    -381.8462331       time=       2.26
 Minus side of path:                    1323 steps. Energy=    -387.2712133       time=       3.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8462331 0.31398E-01     -381.8148349  5.4564         -387.2712133  15.632  14.598   2.100  69.032
        Known (#18)                                             Known (#5)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 22 >>>>>>>>>>>>>>>>>>>>> 18 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     44606.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.15    17 
 

 tryconnect> 1295-iteration DNEB run for minima 2_F and 17_S using 37 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 1295 RMS= 0.1287 Dev= 2.12% S= 44.28 time= 61.44
 Following    1 images are candidates for TS:   33  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   6.07
 isnewts> transition state is the same as number       18 energy=     -380.2360595431
 tryconnect> Will not repeat search for TS      1 same as TS     18
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 23 >>>>>>>>>>>>>>>>>>>>> 18 minima and 21 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     48597.    
 decide> The unconnected minima in the chain and their distances are:
     2       28.96     9 
 

 tryconnect> 1295-iteration DNEB run for minima 2_F and 9_S using 37 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 1295 RMS= 0.0365 Dev= 4.05% S= 50.68 time= 62.63
 Following    2 images are candidates for TS:   15   30  
 Converged to TS (number of iterations):         78
 Converged to TS (number of iterations):         52
 DNEB run yielded 2 true transition state(s) time=  10.55
 isnewts> transition state is the same as number        4 energy=     -387.2085347169
 tryconnect> Will not repeat search for TS      1 same as TS      4
 isnewts> transition state is the same as number        7 energy=     -383.5753650909
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 22 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     965 steps. Energy=    -385.9531449       time=       2.19
 Minus side of path:                     997 steps. Energy=    -383.8582435       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9531449  2.3778         -383.5753651 0.28288         -383.8582435  18.300  15.164   3.368  43.057
        Known (#9)                                              Known (#4)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 24 >>>>>>>>>>>>>>>>>>>>> 18 minima and 22 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     49081.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.06    18 
 

 tryconnect> 1295-iteration DNEB run for minima 2_F and 18_S using 37 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.8305116855    
 Double-ended search iterations= 1295 RMS= 0.0142 Dev= 5.28% S= 44.94 time= 62.37
 Following    2 images are candidates for TS:   18   37  
 Converged to TS (number of iterations):         20
 Converged to TS (number of iterations):         19
 DNEB run yielded 2 true transition state(s) time=   6.15
 isnewts> transition state is the same as number       20 energy=     -381.8148349079
 tryconnect> Will not repeat search for TS      2 same as TS     20

 >>>>>  Path run for ts 23 ...
 Plus  side of path:                    1609 steps. Energy=    -390.2546329       time=       5.59
 Minus side of path:                    1018 steps. Energy=    -393.5152156       time=       2.40

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  2.4415         -387.8130961  5.7021         -393.5152156  48.986  45.781   2.689  53.919
        Known (#8)                                              Known (#2)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -380.1934631  1.4195        -378.7739498  5.7801        -384.5540878  59.186  49.639   1.783  81.337
  10     -384.5540878 0.18849E-01    -384.5352389 0.58265        -385.1178926   5.093   4.831   5.438  26.666
  16     -385.1178926  1.2698        -383.8481187  3.8194        -387.6675252  26.062  25.069   2.219  65.335
  15     -387.6675252  7.8769        -379.7906249  6.1625        -385.9531449  39.136  20.495   8.069  17.970
   7     -385.9531449  2.3778        -383.5753651 0.28288        -383.8582435  18.300  15.163   3.371  43.012
   2     -383.8582435  1.5021        -382.3561536  4.9151        -387.2712133  23.973  22.832   2.263  64.073
   4     -387.2712133 0.62679E-01    -387.2085347  3.0461        -390.2546329  41.854  41.053   2.266  63.989
  23     -390.2546329  2.4415        -387.8130961  5.7021        -393.5152156  48.986  45.781   2.689  53.919

 Number of TS in the path       =      8
 Number of cycles               =     24

 Elapsed time=                              1146.84
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            663013 time=         797.46 %= 69.5
 OPTIM> # of energy+gradient+Hessian calls=      3976 time=          14.82 %=  1.3
