
 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)@comp28.ch.
                 Created on  5/28/12 at 12:57:57 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


 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -385.7689833     RMS force=    0.9612589376E-06
 OPTIM> Final energy  =    -383.7306646     RMS force=    0.9139135387E-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=     37128.    
 decide> The unconnected minima in the chain and their distances are:
     2       33.36     1 
 

 tryconnect> 350-iteration DNEB run for minima 1_S and 2_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0956 Dev= 2.13% S= 37.65 time= 4.14
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.68

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1101 steps. Energy=    -385.4052762       time=       2.87
 Minus side of path:                    1188 steps. Energy=    -382.9509283       time=       3.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.4052762  6.8655         -378.5397571  4.4112         -382.9509283  41.202  37.564   1.688  85.924
        *NEW* (Placed in 3)                                     *NEW* (Placed in 4)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 4 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=     30269.    
 decide> The unconnected minima in the chain and their distances are:
     2       29.66     3     4       16.10     1 
 

 tryconnect> 280-iteration DNEB run for minima 2_F and 3_U using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.5591 Dev= 1.07% S= 31.70 time= 2.63
 Following    2 images are candidates for TS:    3    5  
 Converged to TS (number of iterations):         17
 Converged to TS (number of iterations):         33
 DNEB run yielded 2 true transition state(s) time=  10.40

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1001 steps. Energy=    -386.1328673       time=       4.05
 Minus side of path:                     996 steps. Energy=    -383.8195022       time=       3.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  2.9962         -383.1366870 0.68282         -383.8195022  15.937  15.620   3.287  44.114
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     996 steps. Energy=    -386.1328673       time=       2.26
 Minus side of path:                     992 steps. Energy=    -385.4052762       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  1.6015         -384.5314079 0.87387         -385.4052762  19.657  19.474   2.387  60.734
        Known (#5)                                              Known (#3)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 4_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.4940 Dev= 0.54% S= 17.08 time= 0.67
 Following    1 images are candidates for TS:    3  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  19.51
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     8361.0    
 decide> The unconnected minima in the chain and their distances are:
     2        2.55     6     4       16.10     1 
 

 tryconnect> 70-iteration DNEB run for minima 2_F and 6_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0217 Dev= 0.04% S= 2.56 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         14
 DNEB run yielded 1 true transition state(s) time=   3.97

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                     982 steps. Energy=    -383.8195022       time=       3.70
 Minus side of path:                    1005 steps. Energy=    -383.7306646       time=       4.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.8195022 0.13700         -383.6825069 0.48158E-01     -383.7306646   2.670   2.551   5.290  27.410
        Known (#6)                                              Known (#2)
 Unconnected minimum 6 found its way to F set.

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.812902854    
 Double-ended search iterations= 805 RMS= 0.0261 Dev= 5.43% S= 21.11 time= 22.23
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   9.76

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1008 steps. Energy=    -386.5783153       time=       2.27
 Minus side of path:                    1013 steps. Energy=    -382.9485167       time=       2.60

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5783153  5.5399         -381.0384254  1.9101         -382.9485167  11.294   9.996   4.470  32.435
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     15474.    
 decide> The unconnected minima in the chain and their distances are:
     5       24.92     1 
 

 tryconnect> 245-iteration DNEB run for minima 1_S and 5_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1745 Dev= 1.07% S= 28.42 time= 2.01
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        182
 DNEB run yielded 1 true transition state(s) time=  17.61

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     981 steps. Energy=    -385.5074330       time=       2.44
 Minus side of path:                     961 steps. Energy=    -385.2067901       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5074330  2.8829         -382.6245161  2.5823         -385.2067901  19.620  19.368   2.997  48.385
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 6 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     20485.    
 decide> The unconnected minima in the chain and their distances are:
     3       27.36     1 
 

 tryconnect> 280-iteration DNEB run for minima 1_S and 3_F using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.1576 Dev= 2.41% S= 30.96 time= 2.59
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        111
 DNEB run yielded 1 true transition state(s) time=   9.64
 isnewts> transition state is the same as number        2 energy=     -383.1366870105
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 7 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1010 steps. Energy=    -386.1328673       time=       2.32
 Minus side of path:                    1012 steps. Energy=    -383.8195022       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  2.9962         -383.1366870 0.68282         -383.8195022  15.938  15.620   3.283  44.169
        Known (#5)                                              Known (#6)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     30948.    
 decide> The unconnected minima in the chain and their distances are:
     5       24.92     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 5_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 805 RMS= 0.0357 Dev= 4.45% S= 37.95 time= 21.56
 Following    2 images are candidates for TS:    8   17  
 Failed to converge to TS (number of iterations):        251
 Converged to TS (number of iterations):         48
 DNEB run yielded 1 true transition state(s) time=  23.41
 isnewts> transition state is the same as number        3 energy=     -384.5314079027
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 8 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1011 steps. Energy=    -386.1328673       time=       3.52
 Minus side of path:                     997 steps. Energy=    -385.4052762       time=       4.05

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.1328673  1.6015         -384.5314079 0.87387         -385.4052762  19.657  19.474   2.388  60.721
        Known (#5)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     36814.    
 decide> The unconnected minima in the chain and their distances are:
     6       33.27     1 
 

 tryconnect> 315-iteration DNEB run for minima 1_S and 6_F using 9 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.4624599827    
 Double-ended search iterations= 315 RMS= 0.1439 Dev= 2.43% S= 37.43 time= 3.49
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   5.69
 isnewts> transition state is the same as number        1 energy=     -378.5397571274
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 9 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1173 steps. Energy=    -382.9509283       time=       3.34
 Minus side of path:                    1119 steps. Energy=    -385.4052762       time=       3.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9509283  4.4112         -378.5397571  6.8655         -385.4052762  41.202  37.564   1.688  85.909
        Known (#4)                                              Known (#3)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     40970.    
 decide> The unconnected minima in the chain and their distances are:
     3       27.36     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 3_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      1.491479664    
 Double-ended search iterations= 805 RMS= 0.0428 Dev= 5.46% S= 34.59 time= 21.77
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         45
 DNEB run yielded 1 true transition state(s) time=   6.09
 isnewts> transition state is the same as number        1 energy=     -378.5397571274
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 10 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     58772.    
 decide> The unconnected minima in the chain and their distances are:
     4       22.40    10    10       36.22     1 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 10_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0676 Dev= 0.39% S= 23.33 time= 1.57
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   6.72

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                     987 steps. Energy=    -388.2661650       time=       2.39
 Minus side of path:                     952 steps. Energy=    -385.8727520       time=       2.92

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2661650  4.4426         -383.8236051  2.0491         -385.8727520  15.106  13.904   3.093  46.885
        *NEW* (Placed in 11)                                    *NEW* (Placed in 12)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 10_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.1533 Dev= 2.37% S= 39.67 time= 4.33
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         49
 DNEB run yielded 1 true transition state(s) time=   7.64
 isnewts> transition state is the same as number       10 energy=     -383.8236050522
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 11 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     985 steps. Energy=    -388.2661650       time=       2.92
 Minus side of path:                     961 steps. Energy=    -385.8727520       time=       3.33

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.2661650  4.4426         -383.8236051  2.0491         -385.8727520  15.106  13.904   3.093  46.882
        Known (#11)                                             Known (#12)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 12 minima and 11 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     58007.    
 decide> The unconnected minima in the chain and their distances are:
     4       21.96    12    12       36.19     1 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 12_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.420456823    
 Double-ended search iterations= 210 RMS= 0.0769 Dev= 0.82% S= 22.94 time= 1.60
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):        131
 DNEB run yielded 1 true transition state(s) time=  13.35

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1073 steps. Energy=    -383.0768192       time=       4.27
 Minus side of path:                    1483 steps. Energy=    -385.8727520       time=       7.85

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0768192 0.86724         -382.2095806  3.6632         -385.8727520  52.594  45.536   1.666  87.026
        *NEW* (Placed in 13)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 350-iteration DNEB run for minima 1_S and 12_U using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3623494974    
 Double-ended search iterations= 350 RMS= 0.0643 Dev= 1.86% S= 39.50 time= 4.36
 Following    2 images are candidates for TS:    4    8  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         72
 Converged to TS (number of iterations):        153
 DNEB run yielded 2 true transition state(s) time=  19.91
 isnewts> transition state is the same as number       12 energy=     -382.2095805984
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                     994 steps. Energy=    -385.9560876       time=       3.00
 Minus side of path:                    1012 steps. Energy=    -384.1708336       time=       3.24

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9560876  2.0109         -383.9451576 0.22568         -384.1708336  17.457  17.249   2.697  53.762
        *NEW* (Placed in 14)                                    *NEW* (Placed in 15)
 Connection established between members of the U set.

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1446 steps. Energy=    -385.8727520       time=       7.25
 Minus side of path:                    1062 steps. Energy=    -383.0768192       time=       3.26

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8727520  3.6632         -382.2095806 0.86724         -383.0768192  52.594  45.539   1.666  87.041
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     4430.6    
 decide> The unconnected minima in the chain and their distances are:
     4        5.80    15    15       16.18     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 15_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      7.462153966    
 Double-ended search iterations= 70 RMS= 4.9068 Dev= 2.76% S= 8.05 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         42
 DNEB run yielded 1 true transition state(s) time=   9.25

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     966 steps. Energy=    -385.6405564       time=       2.99
 Minus side of path:                     934 steps. Energy=    -385.8727520       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6405564  2.6128         -383.0277981  2.8450         -385.8727520   5.611   4.813  40.912   3.544
        *NEW* (Placed in 16)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 15_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.1198 Dev= 0.23% S= 16.38 time= 0.70
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         16
 DNEB run yielded 1 true transition state(s) time=   5.55

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1028 steps. Energy=    -385.7689833       time=       4.05
 Minus side of path:                    1005 steps. Energy=    -384.1708336       time=       4.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7689833  3.1660         -382.6029762  1.5679         -384.1708336  16.435  16.180   1.959  74.007
        Known (#1)                                              Known (#15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 16 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     389.74    
 decide> The unconnected minima in the chain and their distances are:
     4        5.80    15 
 

 tryconnect> 455-iteration DNEB run for minima 4_F and 15_S using 13 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.6832640190    
 Double-ended search iterations= 455 RMS= 0.0441 Dev= 4.18% S= 14.79 time= 7.52
 Following    4 images are candidates for TS:    2    7   10   13  
 Converged to TS (number of iterations):         57
 Converged to TS (number of iterations):         26
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):        114
 Converged to TS (number of iterations):         23
 DNEB run yielded 4 true transition state(s) time=  35.17
 isnewts> transition state is the same as number       13 energy=     -383.9451575941
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     937 steps. Energy=    -385.6405564       time=       3.01
 Minus side of path:                     949 steps. Energy=    -385.8727520       time=       3.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6405564  2.2469         -383.3936669  2.4791         -385.8727520   4.710   4.106  24.157   6.002
        Known (#16)                                             Known (#12)
 Connection established between members of the U set.

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1070 steps. Energy=    -383.0768192       time=       3.51
 Minus side of path:                    1081 steps. Energy=    -384.1708336       time=       4.47

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0768192  1.8930         -381.1838616  2.9870         -384.1708336  36.882  33.445   1.630  88.968
        Known (#13)                                             Known (#15)
 Unconnected minimum 13 found its way to S set.

 >>>>>  Path run for ts 19 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1019 steps. Energy=    -385.9560876       time=       3.59
 Minus side of path:                    1003 steps. Energy=    -384.1708336       time=       3.04

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.9560876  2.0109         -383.9451576 0.22568         -384.1708336  17.457  17.249   2.698  53.735
        Known (#14)                                             Known (#15)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                    1019 steps. Energy=    -385.7689833       time=       2.60
 Minus side of path:                    1015 steps. Energy=    -384.1708336       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7689833  3.8257         -381.9432590  2.2276         -384.1708336  16.435  16.101   1.971  73.581
        Known (#1)                                              Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 16 minima and 20 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     584.61    
 decide> The unconnected minima in the chain and their distances are:
     4        5.80    15 
 

 tryconnect> 805-iteration DNEB run for minima 4_F and 15_S using 23 images  (DNEB attempt #3)  ...
 lbfgs> Final DNEB force constant      25.26950195    
 Double-ended search iterations= 805 RMS= 0.3455 Dev= 5.69% S= 12.75 time= 22.47
 Following    3 images are candidates for TS:    5   13   19  
 Converged to TS (number of iterations):         73
 Converged to TS (number of iterations):         39
 Converged to TS (number of iterations):         25
 DNEB run yielded 3 true transition state(s) time=  26.09
 isnewts> transition state is the same as number       18 energy=     -381.1838616215
 tryconnect> Try the path again for ts      3 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 21 ...
 Plus  side of path:                     959 steps. Energy=    -385.5509181       time=       2.54
 Minus side of path:                     981 steps. Energy=    -388.1707984       time=       2.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.5509181  2.3646         -383.1863302  4.9845         -388.1707984  15.256  14.979   2.767  52.395
        *NEW* (Placed in 17)                                    *NEW* (Placed in 18)
 Connection established between members of the U set.

 >>>>>  Path run for ts 22 ...
 Plus  side of path:                     995 steps. Energy=    -383.0768192       time=       2.64
 Minus side of path:                    1015 steps. Energy=    -386.5783153       time=       3.23

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0768192 0.75862         -382.3182001  4.2601         -386.5783153  10.810  10.553   2.278  63.665
        Known (#13)                                             Known (#7)
 Unconnected minimum 7 found its way to S set.

 >>>>>  Path run for ts 23 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1070 steps. Energy=    -383.0768192       time=       3.25
 Minus side of path:                    1074 steps. Energy=    -384.1708336       time=       4.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.0768192  1.8930         -381.1838616  2.9870         -384.1708336  36.883  33.446   1.630  88.973
        Known (#13)                                             Known (#15)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 18 minima and 23 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     5380.9    
 decide> The unconnected minima in the chain and their distances are:
     4       17.52    14 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 14_S using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.429463211    
 Double-ended search iterations= 175 RMS= 0.2265 Dev= 1.95% S= 19.90 time= 1.14
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=  10.56

 >>>>>  Path run for ts 24 ...
 Plus  side of path:                     947 steps. Energy=    -385.8727520       time=       3.55
 Minus side of path:                     952 steps. Energy=    -383.8635670       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.8727520  2.8957         -382.9770317 0.88654         -383.8635670   5.655   5.245   3.704  39.144
        Known (#12)                                             *NEW* (Placed in 19)
 Unconnected minimum 19 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 19 minima and 24 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     11 steps with      2 missing connections, weight=     8835.0    
 decide> The unconnected minima in the chain and their distances are:
     4       20.67    17    18        1.04    11 
 

 tryconnect> 210-iteration DNEB run for minima 4_F and 17_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0531 Dev= 0.41% S= 21.00 time= 1.55
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         55
 DNEB run yielded 1 true transition state(s) time=   6.19

 >>>>>  Path run for ts 25 ...
 Plus  side of path:                    1027 steps. Energy=    -385.6405564       time=       2.61
 Minus side of path:                    1030 steps. Energy=    -382.9509283       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6405564  2.8196         -382.8209842 0.12994         -382.9509283  23.359  20.884   2.292  63.272
        Known (#16)                                             Known (#4)

 tryconnect> 70-iteration DNEB run for minima 11_S and 18_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.0799 Dev= 1.72% S= 1.05 time= 0.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         10
 DNEB run yielded 1 true transition state(s) time=   2.11

 >>>>>  Path run for ts 26 ...
 Plus  side of path:                     841 steps. Energy=    -388.1707984       time=       1.82
 Minus side of path:                     879 steps. Energy=    -388.2661650       time=       1.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.1707984 0.16076E-01     -388.1547223 0.11144         -388.2661650   1.043   1.040  40.895   3.546
        Known (#18)                                             Known (#11)
 Unconnected minimum 18 found its way to S set.
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  16     -385.7689833  3.1660        -382.6029762  1.5679        -384.1708336  16.435  16.180   1.959  74.007
  18     -384.1708336  2.9870        -381.1838616  1.8930        -383.0768192  36.882  33.445   1.630  88.968
  12     -383.0768192 0.86724        -382.2095806  3.6632        -385.8727520  52.594  45.536   1.666  87.026
  15     -385.8727520  2.8450        -383.0277981  2.6128        -385.6405564   5.611   4.813  40.912   3.544
  25     -385.6405564  2.8196        -382.8209842 0.12994        -382.9509283  23.359  20.884   2.292  63.272
   1     -382.9509283  4.4112        -378.5397571  6.8655        -385.4052762  41.202  37.564   1.688  85.924
   3     -385.4052762 0.87387        -384.5314079  1.6015        -386.1328673  19.657  19.474   2.387  60.734
   2     -386.1328673  2.9962        -383.1366870 0.68282        -383.8195022  15.937  15.620   3.287  44.114
   4     -383.8195022 0.13700        -383.6825069 0.48158E-01    -383.7306646   2.670   2.551   5.290  27.410

 Number of TS in the path       =      9
 Number of cycles               =     15

 Elapsed time=                               551.14
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            194847 time=         227.36 %= 41.3
 OPTIM> # of energy+gradient+Hessian calls=      2095 time=          10.08 %=  1.8
