
 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)@comp25.ch.
                 Created on  5/28/12 at 12:43: 1 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=    -383.3551822     RMS force=    0.9284769086E-06
 OPTIM> Final energy  =    -388.4876847     RMS force=    0.8902345791E-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=     73156.    
 decide> The unconnected minima in the chain and their distances are:
     2       41.82     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 2_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0804 Dev= 2.34% S= 48.88 time= 6.65
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         62
 DNEB run yielded 1 true transition state(s) time=   6.55

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1073 steps. Energy=    -388.4876847       time=       3.10
 Minus side of path:                    1386 steps. Energy=    -386.5483014       time=       6.63

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -388.4876847  10.501         -377.9864211  8.5619         -386.5483014  43.130  34.044   2.435  59.548
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     78024.    
 decide> The unconnected minima in the chain and their distances are:
     3       42.73     1 
 

 tryconnect> 420-iteration DNEB run for minima 1_S and 3_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0675 Dev= 1.04% S= 47.22 time= 6.52
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   9.71

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                     977 steps. Energy=    -386.0729061       time=       3.44
 Minus side of path:                     992 steps. Energy=    -386.5483014       time=       3.22

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0729061 0.13505         -385.9378595 0.61044         -386.5483014   7.840   7.253   1.557  93.150
        *NEW* (Placed in 4)                                     Known (#3)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     61938.    
 decide> The unconnected minima in the chain and their distances are:
     4       39.57     1 
 

 tryconnect> 385-iteration DNEB run for minima 1_S and 4_F using 11 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2335737168    
 Double-ended search iterations= 385 RMS= 0.0544 Dev= 1.56% S= 42.87 time= 5.32
 Following    1 images are candidates for TS:    7  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   6.58

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                    1061 steps. Energy=    -387.1034948       time=       2.76
 Minus side of path:                     978 steps. Energy=    -385.6168522       time=       2.84

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1034948  1.5364         -385.5671127 0.49740E-01     -385.6168522  22.422  20.341   2.455  59.074
        *NEW* (Placed in 5)                                     *NEW* (Placed in 6)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 6 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     11103.    
 decide> The unconnected minima in the chain and their distances are:
     4       19.92     6     5       14.74     1 
 

 tryconnect> 175-iteration DNEB run for minima 4_F and 6_U using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.0701 Dev= 0.19% S= 20.04 time= 1.18
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.71

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1104 steps. Energy=    -386.2270562       time=       2.81
 Minus side of path:                    1002 steps. Energy=    -386.1180353       time=       2.39

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.2270562 0.33532         -385.8917347 0.22630         -386.1180353  16.942  16.004   3.152  45.999
        *NEW* (Placed in 7)                                     *NEW* (Placed in 8)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 5_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.4829 Dev= 0.23% S= 16.32 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        149
 DNEB run yielded 1 true transition state(s) time=  10.47

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                     992 steps. Energy=    -387.1626685       time=       2.29
 Minus side of path:                    1002 steps. Energy=    -387.1746544       time=       3.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1626685 0.53876E-01     -387.1087923 0.65862E-01     -387.1746544   2.313   2.300   6.930  20.924
        *NEW* (Placed in 9)                                     *NEW* (Placed in 10)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 10 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      4 missing connections, weight=     10416.    
 decide> The unconnected minima in the chain and their distances are:
     4        2.59     8     8       19.86     6     5        1.23     9    10       13.69     1 
 

 tryconnect> 70-iteration DNEB run for minima 4_F and 8_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0088 Dev= 0.07% S= 2.59 time= 0.20
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    1  
 Converged to TS (number of iterations):         56
 DNEB run yielded 1 true transition state(s) time=   6.58

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                     916 steps. Energy=    -386.0729061       time=       2.26
 Minus side of path:                     986 steps. Energy=    -386.1180353       time=       2.50

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.0729061 0.13584E-03     -386.0727702 0.45265E-01     -386.1180353   2.593   2.591   5.692  25.474
        Known (#4)                                              Known (#8)
 Unconnected minimum 8 found its way to F set.

 tryconnect> 175-iteration DNEB run for minima 6_U and 8_F using 5 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.998725396    
 Double-ended search iterations= 175 RMS= 0.0402 Dev= 0.39% S= 19.98 time= 1.15
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         61
 DNEB run yielded 1 true transition state(s) time=   5.25

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     993 steps. Energy=    -385.6168522       time=       2.70
 Minus side of path:                    1745 steps. Energy=    -387.1746544       time=       9.70

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6168522 0.22757         -385.3892837  1.7854         -387.1746544  33.897  20.448   2.465  58.834
        Known (#6)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_U and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.139132535    
 Double-ended search iterations= 70 RMS= 0.0213 Dev= 0.23% S= 1.24 time= 0.18
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   4.27
 isnewts> transition state is the same as number        5 energy=     -387.1087923044
 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:                    1000 steps. Energy=    -387.1626685       time=       3.01
 Minus side of path:                    1001 steps. Energy=    -387.1746544       time=       3.79

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1626685 0.53876E-01     -387.1087923 0.65862E-01     -387.1746544   2.313   2.300   6.930  20.922
        Known (#9)                                              Known (#10)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 10_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.7331 Dev= 1.24% S= 15.23 time= 0.67
 Following    1 images are candidates for TS:    2  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  50.10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 10 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     13700.    
 decide> The unconnected minima in the chain and their distances are:
     7       21.98     5     9       14.54     1 
 

 tryconnect> 210-iteration DNEB run for minima 5_U and 7_F using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.3014 Dev= 0.08% S= 23.00 time= 1.63
 Following    1 images are candidates for TS:    4  
 Converged to TS (number of iterations):         70
 DNEB run yielded 1 true transition state(s) time=   6.73

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     963 steps. Energy=    -386.8980061       time=       2.13
 Minus side of path:                     999 steps. Energy=    -387.1034948       time=       2.35

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.8980061 0.22523E-01     -386.8754830 0.22801         -387.1034948   2.745   2.653   4.246  34.152
        *NEW* (Placed in 11)                                    Known (#5)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 9_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.812407350    
 Double-ended search iterations= 140 RMS= 0.1376 Dev= 0.70% S= 16.16 time= 0.67
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        218
 DNEB run yielded 1 true transition state(s) time=  19.51
 isnewts> transition state is the same as number        5 energy=     -387.1087923044
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      2 missing connections, weight=     12980.    
 decide> The unconnected minima in the chain and their distances are:
     7       21.29    11    11       14.93     1 
 

 tryconnect> 210-iteration DNEB run for minima 7_F and 11_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.0717 Dev= 0.45% S= 22.37 time= 1.68
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):        145
 DNEB run yielded 1 true transition state(s) time=  11.06

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1422 steps. Energy=    -386.9331888       time=       4.46
 Minus side of path:                    1476 steps. Energy=    -390.9589422       time=       4.95

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9331888  1.4551         -385.4780421  5.4809         -390.9589422  43.783  33.093   3.709  39.098
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 11_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.2403 Dev= 0.26% S= 16.42 time= 0.68
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):        223
 DNEB run yielded 1 true transition state(s) time=  16.74
 isnewts> transition state is the same as number        5 energy=     -387.1087923044
 tryconnect> Will not repeat search for TS      1 same as TS      5
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 10 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      2 missing connections, weight=     6374.0    
 decide> The unconnected minima in the chain and their distances are:
     4       15.59    13    12       13.72     1 
 

 tryconnect> 140-iteration DNEB run for minima 4_F and 13_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      2.550936371    
 Double-ended search iterations= 140 RMS= 0.3918 Dev= 0.40% S= 15.96 time= 0.77
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         59
 DNEB run yielded 1 true transition state(s) time=   5.23

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     968 steps. Energy=    -386.6151146       time=       2.33
 Minus side of path:                    1038 steps. Energy=    -390.9589422       time=       2.69

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6151146 0.59818E-01     -386.5552970  4.4036         -390.9589422  16.277  13.875   2.079  69.759
        *NEW* (Placed in 14)                                    Known (#13)
 Connection established between members of the U set.

 tryconnect> 140-iteration DNEB run for minima 1_S and 12_U using 4 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.100679103    
 Double-ended search iterations= 140 RMS= 1.4037 Dev= 1.24% S= 15.27 time= 0.66
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         34
 DNEB run yielded 1 true transition state(s) time=   3.90

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1101 steps. Energy=    -387.1746544       time=       2.67
 Minus side of path:                     966 steps. Energy=    -383.3551822       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.1746544  3.8532         -383.3214602 0.33722E-01     -383.3551822  14.700  13.699   5.340  27.154
        Known (#10)                                             Known (#1)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 12 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     880.69    
 decide> The unconnected minima in the chain and their distances are:
     3        9.56    14    12        1.97    11 
 

 tryconnect> 70-iteration DNEB run for minima 3_F and 14_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.1982 Dev= 0.36% S= 9.58 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.56

 >>>>>  Path run for ts 13 ...
 Plus  side of path:                    1062 steps. Energy=    -386.9854348       time=       2.68
 Minus side of path:                     981 steps. Energy=    -386.5483014       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9854348 0.69437         -386.2910631 0.25724         -386.5483014  16.583  14.599   7.361  19.698
        *NEW* (Placed in 15)                                    Known (#3)
 Unconnected minimum 15 found its way to F set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      6.768393620    
 Double-ended search iterations= 70 RMS= 0.0094 Dev= 0.21% S= 1.97 time= 0.17
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         12
 DNEB run yielded 1 true transition state(s) time=   2.59

 >>>>>  Path run for ts 14 ...
 Plus  side of path:                     990 steps. Energy=    -386.9331888       time=       2.22
 Minus side of path:                     986 steps. Energy=    -386.8980061       time=       2.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.9331888 0.46730E-01     -386.8864588 0.11547E-01     -386.8980061   1.981   1.971   2.491  58.202
        Known (#12)                                             Known (#11)
 Unconnected minimum 12 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 15 minima and 14 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     902.90    
 decide> The unconnected minima in the chain and their distances are:
    15        9.67    14 
 

 tryconnect> 70-iteration DNEB run for minima 14_S and 15_F using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.5370 Dev= 0.25% S= 9.73 time= 0.20
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         29
 DNEB run yielded 1 true transition state(s) time=   3.69

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                     975 steps. Energy=    -386.6151146       time=       2.44
 Minus side of path:                    1020 steps. Energy=    -386.9854348       time=       2.66

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.6151146 0.50063E-01     -386.5650512 0.42038         -386.9854348   9.819   9.668   4.467  32.462
        Known (#14)                                             Known (#15)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
  12     -383.3551822 0.33722E-01    -383.3214602  3.8532        -387.1746544  14.700  13.699   5.340  27.154
   7     -387.1746544  1.7854        -385.3892837 0.22757        -385.6168522  33.897  20.448   2.465  58.834
   3     -385.6168522 0.49740E-01    -385.5671127  1.5364        -387.1034948  22.422  20.341   2.455  59.074
   9     -387.1034948 0.22801        -386.8754830 0.22523E-01    -386.8980061   2.745   2.653   4.246  34.152
  14     -386.8980061 0.11547E-01    -386.8864588 0.46730E-01    -386.9331888   1.981   1.971   2.491  58.202
  10     -386.9331888  1.4551        -385.4780421  5.4809        -390.9589422  43.783  33.093   3.709  39.098
  11     -390.9589422  4.4036        -386.5552970 0.59818E-01    -386.6151146  16.277  13.875   2.079  69.759
  15     -386.6151146 0.50063E-01    -386.5650512 0.42038        -386.9854348   9.819   9.668   4.467  32.462
  13     -386.9854348 0.69437        -386.2910631 0.25724        -386.5483014  16.583  14.599   7.361  19.698
   1     -386.5483014  8.5619        -377.9864211  10.501        -388.4876847  43.130  34.044   2.435  59.548

 Number of TS in the path       =     10
 Number of cycles               =     10

 Elapsed time=                               302.60
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=             77817 time=          98.34 %= 32.5
 OPTIM> # of energy+gradient+Hessian calls=      1629 time=           7.24 %=  2.4
