
 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)@comp17.ch.
                 Created on  5/28/12 at 13: 6:31 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=    -378.0026909     RMS force=    0.9297017356E-06
 OPTIM> Final energy  =    -381.6394866     RMS force=    0.9397111739E-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=     41651.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      70.39988712    
 Double-ended search iterations= 3501 RMS= 364772.5485 Dev= 30.46% S= 139.29 time= 36.35
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        105
 DNEB run yielded 1 true transition state(s) time=  14.61
 tryconnect> Transition state with energy      3074.197828     ignored, amide cis-trans isomerisation detected
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     83303.    
 decide> The unconnected minima in the chain and their distances are:
     2       34.66     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      196.1314519    
 Double-ended search iterations= 8051 RMS= 31.6562 Dev= 19.06% S= 71.33 time= 191.04
 Following    3 images are candidates for TS:    4   12   23  
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  77.42
 >>>>>>>>>>>>>>>>>>>>> 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      1252.392932    
 Double-ended search iterations= 8751 RMS= 6.4452 Dev= 5.02% S= 67.44 time= 222.51
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   9.40
 tryconnect> Transition state with energy      5064.072678     ignored
 >>>>>>>>>>>>>>>>>>>>> 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      2733.816706    
 Double-ended search iterations= 9451 RMS= 59.8297 Dev= 5.07% S= 69.33 time= 258.12
 Following    1 images are candidates for TS:   12  
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  17.55
 >>>>>>>>>>>>>>>>>>>>> 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      847.6688330    
 Double-ended search iterations= 10151 RMS= 9.1352 Dev= 4.64% S= 69.10 time= 297.89
 Following    2 images are candidates for TS:   12   14  
 Failed to converge to TS (number of iterations):        251
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  34.28
 >>>>>>>>>>>>>>>>>>>>> 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      5412.770083    
 Double-ended search iterations= 10851 RMS= 13.3880 Dev= 4.26% S= 79.89 time= 344.80
 Following    3 images are candidates for TS:    8   13   15  
 Converged to TS (number of iterations):         87
 Converged to TS (number of iterations):         27
 Converged to TS (number of iterations):         27
 DNEB run yielded 3 true transition state(s) time=  19.90
 tryconnect> Transition state with energy     -358.0407251     ignored, amide cis-trans isomerisation detected
 tryconnect> Transition state with energy      5593.078404     ignored, amide cis-trans isomerisation detected
 tryconnect> Transition state with energy      5604.518413     ignored, amide cis-trans isomerisation detected
 >>>>>>>>>>>>>>>>>>>>> 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      981.2826328    
 Double-ended search iterations= 11901 RMS= 11.6091 Dev= 4.10% S= 75.39 time= 407.61
 Following    4 images are candidates for TS:   13   15   22   31  
 Converged to TS (number of iterations):         54
 Converged to TS (number of iterations):        106
 Converged to TS (number of iterations):         96
 Converged to TS (number of iterations):        195
 DNEB run yielded 4 true transition state(s) time=  38.55
 tryconnect> Transition state with energy      4770.606859     ignored
 tryconnect> Transition state with energy      4792.858341     ignored

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1059 steps. Energy=    -382.3970831       time=       2.32
 Minus side of path:                    1025 steps. Energy=    -379.6802254       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3970831  3.6006         -378.7965198 0.88371         -379.6802254  19.770  18.853   6.846  21.181
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1235 steps. Energy=    -383.5848143       time=       3.25
 Minus side of path:                    1285 steps. Energy=    -382.5694428       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.5848143  2.8576         -380.7272422  1.8422         -382.5694428  62.264  56.491   2.335  62.085
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     37981.    
 decide> The unconnected minima in the chain and their distances are:
     2        5.48     6     6       33.57     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1608 Dev= 0.89% S= 5.91 time= 0.16
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  27.42

 tryconnect> 350-iteration DNEB run for minima 1_S and 6_U using 10 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      227.0466720    
 Double-ended search iterations= 3501 RMS= 0.0158 Dev= 6.63% S= 83.82 time= 36.14
 Following    1 images are candidates for TS:    4  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.87
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 6 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      2 missing connections, weight=     75963.    
 decide> The unconnected minima in the chain and their distances are:
     2        5.48     6     6       33.57     1 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 6_U using 12 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0188 Dev= 4.80% S= 7.77 time= 5.38
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.86

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1006 steps. Energy=    -382.5694428       time=       2.12
 Minus side of path:                    1029 steps. Energy=    -381.6394866       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.5694428  3.2723         -379.2971679  2.3423         -381.6394866   6.140   5.486  36.028   4.025
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 1190-iteration DNEB run for minima 1_S and 6_F using 34 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      732.2482091    
 Double-ended search iterations= 11901 RMS= 159.1863 Dev= 4.74% S= 71.82 time= 406.17
 Following    2 images are candidates for TS:   14   16  
 Converged to TS (number of iterations):         58
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 mylbfgs> Too many failures - give up
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 1 true transition state(s) time=  26.31
 tryconnect> Transition state with energy      5020.346756     ignored
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     79384.    
 decide> The unconnected minima in the chain and their distances are:
     2       30.45     4     3       37.12     1 
 

 tryconnect> 315-iteration DNEB run for minima 2_F and 4_U using 9 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 315 RMS= 0.3170 Dev= 2.43% S= 34.07 time= 3.03
 Following    2 images are candidates for TS:    4    8  
 Converged to TS (number of iterations):        111
 Converged to TS (number of iterations):         47
 DNEB run yielded 2 true transition state(s) time=  12.29

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1000 steps. Energy=    -379.3744771       time=       2.06
 Minus side of path:                    1095 steps. Energy=    -383.0862819       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.3744771 0.21034E-01     -379.3534434  3.7328         -383.0862819  24.651  24.013   3.034  47.793
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1038 steps. Energy=    -379.3744771       time=       2.20
 Minus side of path:                    1011 steps. Energy=    -379.6802254       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -379.3744771 0.35276E-01     -379.3392016 0.34102         -379.6802254   7.515   7.314   3.415  42.460
        Known (#7)                                              Known (#4)
 Connection established between members of the U set.

 tryconnect> 385-iteration DNEB run for minima 1_S and 3_U using 11 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.3804669723    
 Double-ended search iterations= 385 RMS= 0.1265 Dev= 2.32% S= 46.83 time= 4.44
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.11

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1017 steps. Energy=    -375.9509603       time=       2.11
 Minus side of path:                    1025 steps. Energy=    -377.0239284       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.9509603 0.28996         -375.6610036  1.3629         -377.0239284  13.073  12.617   5.937  24.425
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      3 missing connections, weight=     28635.    
 decide> The unconnected minima in the chain and their distances are:
     2       12.45     8     3       27.52     9    10       18.04     1 
 

 tryconnect> 105-iteration DNEB run for minima 2_F and 8_U using 3 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.835261665    
 Double-ended search iterations= 105 RMS= 0.5125 Dev= 1.25% S= 13.32 time= 0.36
 Following    1 images are candidates for TS:    1  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  21.50

 tryconnect> 280-iteration DNEB run for minima 3_U and 9_U using 8 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.313774487    
 Double-ended search iterations= 280 RMS= 0.1590 Dev= 1.89% S= 31.98 time= 2.39
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        120
 DNEB run yielded 1 true transition state(s) time=   8.37

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1310 steps. Energy=    -382.7092827       time=       3.47
 Minus side of path:                    1332 steps. Energy=    -377.3193689       time=       3.57

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.7092827  5.6271         -377.0822227 0.23715         -377.3193689  39.508  25.462   6.464  22.432
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 175-iteration DNEB run for minima 1_S and 10_U using 5 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 175 RMS= 0.0740 Dev= 0.06% S= 18.28 time= 0.92
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         47
 DNEB run yielded 1 true transition state(s) time=   4.55

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1039 steps. Energy=    -377.0239284       time=       2.18
 Minus side of path:                    1042 steps. Energy=    -378.0026909       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -377.0239284 0.47942E-01     -376.9759866  1.0267         -378.0026909  18.564  18.083   6.189  23.430
        Known (#10)                                             Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 12 minima and 8 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      3 missing connections, weight=     4394.1    
 decide> The unconnected minima in the chain and their distances are:
     6       15.17     8     3        9.47    11    12        3.79     9 
 

 tryconnect> 140-iteration DNEB run for minima 6_F and 8_U using 4 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 140 RMS= 0.9763 Dev= 0.98% S= 16.47 time= 0.62
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.33

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                    1011 steps. Energy=    -383.3633430       time=       2.13
 Minus side of path:                    1002 steps. Energy=    -382.5694428       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3633430  2.8577         -380.5056148  2.0638         -382.5694428  10.654   9.958  22.486   6.449
        *NEW* (Placed in 13)                                    Known (#6)
 Unconnected minimum 13 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 3_U and 11_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.4716 Dev= 1.10% S= 9.89 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        213
 DNEB run yielded 1 true transition state(s) time=  16.35

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1184 steps. Energy=    -384.4535773       time=       2.96
 Minus side of path:                    1046 steps. Energy=    -382.7092827       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.4535773  1.9985         -382.4550338 0.25425         -382.7092827  36.797  34.440   1.897  76.443
        *NEW* (Placed in 14)                                    Known (#11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 9_S and 12_U using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 0.2250 Dev= 2.13% S= 4.14 time= 0.15
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   5.64

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                    1012 steps. Energy=    -375.9509603       time=       2.10
 Minus side of path:                    1014 steps. Energy=    -376.3448484       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.9509603 0.14423         -375.8067292 0.53812         -376.3448484  18.271  17.449  10.458  13.865
        Known (#9)                                              *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      3 missing connections, weight=     2727.4    
 decide> The unconnected minima in the chain and their distances are:
    13        9.72     8     3        9.47    11    12        3.79     9 
 

 tryconnect> 70-iteration DNEB run for minima 8_U and 13_F using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.3702 Dev= 1.11% S= 10.15 time= 0.16
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        196
 DNEB run yielded 1 true transition state(s) time=  14.29

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1292 steps. Energy=    -383.3633430       time=       3.43
 Minus side of path:                    1235 steps. Energy=    -384.3821328       time=       3.25

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3633430  1.8408         -381.5225624  2.8596         -384.3821328  61.979  56.094   2.320  62.493
        Known (#13)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to F set.

 tryconnect> 735-iteration DNEB run for minima 3_U and 11_U using 21 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.9331043907E-02
 Double-ended search iterations= 735 RMS= 0.0092 Dev= 2.44% S= 15.27 time= 16.38
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   2.87

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1033 steps. Energy=    -382.3970831       time=       2.21
 Minus side of path:                    1026 steps. Energy=    -382.7092827       time=       2.18

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.3970831  2.7953         -379.6017517  3.1075         -382.7092827  11.105   9.474  22.819   6.354
        Known (#3)                                              Known (#11)
 Connection established between members of the U set.

 tryconnect> 280-iteration DNEB run for minima 9_S and 12_U using 8 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 280 RMS= 0.1323 Dev= 8.24% S= 5.42 time= 2.33
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.66

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     972 steps. Energy=    -375.9509603       time=       1.95
 Minus side of path:                    1027 steps. Energy=    -376.6708103       time=       2.15

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.9509603  2.4739         -373.4770234  3.1938         -376.6708103   6.067   5.306  35.218   4.117
        Known (#9)                                              *NEW* (Placed in 17)
 Unconnected minimum 17 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 17 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     2001.7    
 decide> The unconnected minima in the chain and their distances are:
    13        9.72     8    12        3.79     9 
 

 tryconnect> 770-iteration DNEB run for minima 8_U and 13_F using 22 images  (DNEB attempt #2)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant     0.5353552375    
 Double-ended search iterations= 770 RMS= 0.0520 Dev= 5.18% S= 14.08 time= 18.07
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.74

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1009 steps. Energy=    -383.3633430       time=       2.13
 Minus side of path:                    1010 steps. Energy=    -383.0862819       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3633430  3.0715         -380.2918339  2.7944         -383.0862819  11.372   9.724  23.305   6.222
        Known (#13)                                             Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 560-iteration DNEB run for minima 9_S and 12_F using 16 images  (DNEB attempt #3)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 560 RMS= 0.0434 Dev= 3.30% S= 7.37 time= 9.24
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         22
 DNEB run yielded 1 true transition state(s) time=   3.20
 isnewts> transition state is the same as number       14 energy=     -373.4770234092
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 16 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     997 steps. Energy=    -375.9509603       time=       2.05
 Minus side of path:                    1021 steps. Energy=    -376.6708103       time=       2.13

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -375.9509603  2.4739         -373.4770234  3.1938         -376.6708103   6.067   5.307  35.198   4.120
        Known (#9)                                              Known (#17)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 17 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     12 steps with      1 missing connections, weight=     522.88    
 decide> The unconnected minima in the chain and their distances are:
    12        8.06    17 
 

 tryconnect> 70-iteration DNEB run for minima 12_F and 17_S using 2 images  (DNEB attempt #1)  ...
 Finished simple initial interpolation
 lbfgs> Final DNEB force constant      5.568374182    
 Double-ended search iterations= 70 RMS= 0.2767 Dev= 0.57% S= 8.33 time= 0.15
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         23
 DNEB run yielded 1 true transition state(s) time=   3.26

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                    1033 steps. Energy=    -376.6708103       time=       2.18
 Minus side of path:                    1027 steps. Energy=    -377.3193689       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -376.6708103  2.1086         -374.5621855  2.7572         -377.3193689   9.580   8.061  22.922   6.326
        Known (#17)                                             Known (#12)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   8     -378.0026909  1.0267        -376.9759866 0.47942E-01    -377.0239284  18.564  18.083   6.189  23.430
   6     -377.0239284  1.3629        -375.6610036 0.28996        -375.9509603  13.073  12.617   5.937  24.425
  14     -375.9509603  2.4739        -373.4770234  3.1938        -376.6708103   6.067   5.306  35.218   4.117
  17     -376.6708103  2.1086        -374.5621855  2.7572        -377.3193689   9.580   8.061  22.922   6.326
   7     -377.3193689 0.23715        -377.0822227  5.6271        -382.7092827  39.508  25.462   6.464  22.432
  13     -382.7092827  3.1075        -379.6017517  2.7953        -382.3970831  11.105   9.474  22.819   6.354
   1     -382.3970831  3.6006        -378.7965198 0.88371        -379.6802254  19.770  18.853   6.846  21.181
   5     -379.6802254 0.34102        -379.3392016 0.35276E-01    -379.3744771   7.515   7.314   3.415  42.460
   4     -379.3744771 0.21034E-01    -379.3534434  3.7328        -383.0862819  24.651  24.013   3.034  47.793
  15     -383.0862819  2.7944        -380.2918339  3.0715        -383.3633430  11.372   9.724  23.305   6.222
   9     -383.3633430  2.8577        -380.5056148  2.0638        -382.5694428  10.654   9.958  22.486   6.449
   3     -382.5694428  3.2723        -379.2971679  2.3423        -381.6394866   6.140   5.486  36.028   4.025

 Number of TS in the path       =     12
 Number of cycles               =     15

 Elapsed time=                              2743.01
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=           2306117 time=        2247.72 %= 81.9
 OPTIM> # of energy+gradient+Hessian calls=      4313 time=          15.51 %=  0.6
