
 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)@comp26.ch.
                 Created on  5/28/12 at 12:43:35 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.
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -381.5798872     RMS force=    0.9084062456E-06
 OPTIM> Final energy  =    -385.6445936     RMS force=    0.8753210849E-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=     1679.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.89     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 2_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2306 Dev= 0.75% S= 12.54 time= 0.41
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         91
 DNEB run yielded 1 true transition state(s) time=  10.61

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                    1069 steps. Energy=    -381.5798872       time=       2.96
 Minus side of path:                    1351 steps. Energy=    -385.7689833       time=       4.21

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.5798872 0.14148         -381.4384034  4.3306         -385.7689833  44.099  37.461   1.644  88.178
        Known (#1)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=     3359.9    
 decide> The unconnected minima in the chain and their distances are:
     2       11.89     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      3.957339570    
 Double-ended search iterations= 805 RMS= 0.0898 Dev= 4.77% S= 17.94 time= 20.62
 Following    2 images are candidates for TS:    4   19  
 Converged to TS (number of iterations):         79
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   9.30
 isnewts> transition state is the same as number        1 energy=     -381.4384033524
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 2 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1053 steps. Energy=    -381.5798872       time=       2.46
 Minus side of path:                    1352 steps. Energy=    -385.7689833       time=       4.58

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.5798872 0.14148         -381.4384034  4.3306         -385.7689833  44.101  37.464   1.641  88.343
        Known (#1)                                              Known (#3)
 Alternative path found between members of the S set.

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     997 steps. Energy=    -385.6445936       time=       2.80
 Minus side of path:                     994 steps. Energy=    -386.5783153       time=       2.56

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6445936  2.0141         -383.6304813  2.9478         -386.5783153   6.539   5.768  23.993   6.043
        Known (#2)                                              *NEW* (Placed in 4)
 Unconnected minimum 4 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     1082.5    
 decide> The unconnected minima in the chain and their distances are:
     4       10.27     1 
 

 tryconnect> 105-iteration DNEB run for minima 1_S and 4_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.2251 Dev= 0.62% S= 10.82 time= 0.42
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         95
 DNEB run yielded 1 true transition state(s) time=   9.61
 isnewts> transition state is the same as number        1 energy=     -381.4384033526
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     2165.0    
 decide> The unconnected minima in the chain and their distances are:
     4       10.27     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant      14.07100423    
 Double-ended search iterations= 805 RMS= 0.0617 Dev= 5.31% S= 12.92 time= 21.16
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         72
 DNEB run yielded 1 true transition state(s) time=   7.01
 isnewts> transition state is the same as number        1 energy=     -381.4384033526
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     72439.    
 decide> The unconnected minima in the chain and their distances are:
     4       41.69     3 
 

 tryconnect> 420-iteration DNEB run for minima 3_S and 4_F using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0375 Dev= 2.17% S= 44.25 time= 5.91
 Following    1 images are candidates for TS:    8  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 113.42
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     75515.    
 decide> The unconnected minima in the chain and their distances are:
     2       42.27     3 
 

 tryconnect> 420-iteration DNEB run for minima 2_F and 3_S using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.0429 Dev= 4.46% S= 46.74 time= 5.72
 Following    2 images are candidates for TS:    4    6  
 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= 178.79
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=    0.14488E+06
 decide> The unconnected minima in the chain and their distances are:
     4       41.69     3 
 

 tryconnect> 805-iteration DNEB run for minima 3_S and 4_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2575150228    
 Double-ended search iterations= 805 RMS= 0.0180 Dev= 5.46% S= 47.75 time= 21.74
 Following    1 images are candidates for TS:   12  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 142.12
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.15103E+06
 decide> The unconnected minima in the chain and their distances are:
     2       42.27     3 
 

 tryconnect> 805-iteration DNEB run for minima 2_F and 3_S using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 805 RMS= 0.0346 Dev= 4.83% S= 48.57 time= 21.05
 Following    2 images are candidates for TS:    8   11  
 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= 225.62
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 4 minima and 3 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)  ...
 lbfgs> Final DNEB force constant      8.638375985    
 Double-ended search iterations= 875 RMS= 0.0525 Dev= 4.52% S= 16.72 time= 23.86
 Following    2 images are candidates for TS:    4   20  
 Converged to TS (number of iterations):         59
 Converged to TS (number of iterations):         17
 DNEB run yielded 2 true transition state(s) time=   8.33
 isnewts> transition state is the same as number        1 energy=     -381.4384033524
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        3 energy=     -383.6304813125
 tryconnect> Try the path again for ts      2 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 4 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1000 steps. Energy=    -385.6445936       time=       2.11
 Minus side of path:                     992 steps. Energy=    -386.5783153       time=       2.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.6445936  2.0141         -383.6304813  2.9478         -386.5783153   6.539   5.768  23.988   6.045
        Known (#2)                                              Known (#4)
 Alternative path found between members of the F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     3 
 

 tryconnect> 875-iteration DNEB run for minima 2_F and 3_S using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.5621229993    
 Double-ended search iterations= 875 RMS= 0.0454 Dev= 4.94% S= 48.80 time= 24.41
 Following    2 images are candidates for TS:    9   13  
 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= 231.54
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     4       10.00     1 
 

 tryconnect> 875-iteration DNEB run for minima 1_S and 4_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      10.50000000    
 Double-ended search iterations= 875 RMS= 0.0663 Dev= 5.33% S= 13.29 time= 24.55
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         66
 DNEB run yielded 1 true transition state(s) time=   7.24
 isnewts> transition state is the same as number        1 energy=     -381.4384033525
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     4       10.00     3 
 

 tryconnect> 875-iteration DNEB run for minima 3_S and 4_F using 25 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.7242371427E-01
 Double-ended search iterations= 875 RMS= 0.0152 Dev= 5.10% S= 48.04 time= 24.97
 Following    1 images are candidates for TS:   13  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time= 183.56
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 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)  ...
 lbfgs> Final DNEB force constant      5.303213506    
 Double-ended search iterations= 945 RMS= 0.0801 Dev= 4.44% S= 17.36 time= 28.48
 Following    2 images are candidates for TS:    5   22  
 Converged to TS (number of iterations):         68
 Converged to TS (number of iterations):         16
 DNEB run yielded 2 true transition state(s) time=  10.38
 isnewts> transition state is the same as number        1 energy=     -381.4384033521
 tryconnect> Will not repeat search for TS      1 same as TS      1
 isnewts> transition state is the same as number        3 energy=     -383.6304812909
 tryconnect> Will not repeat search for TS      2 same as TS      3
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     2       10.00     3 
 

 tryconnect> 945-iteration DNEB run for minima 2_F and 3_S using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.1742963037    
 Double-ended search iterations= 945 RMS= 0.0231 Dev= 4.44% S= 50.35 time= 29.11
 Following    2 images are candidates for TS:   10   13  
 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= 236.79
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     4       10.00     1 
 

 tryconnect> 945-iteration DNEB run for minima 1_S and 4_F using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant      12.76281562    
 Double-ended search iterations= 945 RMS= 0.0328 Dev= 5.00% S= 13.70 time= 28.81
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         68
 DNEB run yielded 1 true transition state(s) time=   8.71
 isnewts> transition state is the same as number        1 energy=     -381.4384033528
 tryconnect> Will not repeat search for TS      1 same as TS      1
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 4 minima and 4 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      1 missing connections, weight=     4000.0    
 decide> The unconnected minima in the chain and their distances are:
     4       10.00     3 
 

 tryconnect> 945-iteration DNEB run for minima 3_S and 4_F using 27 images  (DNEB attempt #4)  ...
 lbfgs> Final DNEB force constant     0.9705470377E-01
 Double-ended search iterations= 945 RMS= 0.0123 Dev= 4.92% S= 48.09 time= 29.06
 Following    1 images are candidates for TS:   14  
 Converged to TS (number of iterations):        224
 DNEB run yielded 1 true transition state(s) time=  55.68

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1497 steps. Energy=    -386.5783153       time=       7.26
 Minus side of path:                    1207 steps. Energy=    -382.9818304       time=       4.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -386.5783153  4.5719         -382.0063726 0.97546         -382.9818304  78.317  71.338   1.685  86.060
        Known (#4)                                              *NEW* (Placed in 5)
 Unconnected minimum 5 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 5 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      4 steps with      1 missing connections, weight=     44553.    
 decide> The unconnected minima in the chain and their distances are:
     5       35.45     3 
 

 tryconnect> 350-iteration DNEB run for minima 3_S and 5_F using 10 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.3286616756    
 Double-ended search iterations= 350 RMS= 0.0740 Dev= 2.45% S= 38.95 time= 4.46
 Following    2 images are candidates for TS:    6    9  
 Converged to TS (number of iterations):         49
 Converged to TS (number of iterations):        124
 DNEB run yielded 2 true transition state(s) time=  13.92

 >>>>>  Path run for ts 6 ...
 Plus  side of path:                    1015 steps. Energy=    -385.7689833       time=       2.30
 Minus side of path:                    1445 steps. Energy=    -388.9567169       time=       4.86

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7689833 0.56360         -385.2053833  3.7513         -388.9567169  53.140  49.589   1.747  82.978
        Known (#3)                                              *NEW* (Placed in 6)
 Unconnected minimum 6 found its way to S set.

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                    1027 steps. Energy=    -382.5472840       time=       2.36
 Minus side of path:                    1182 steps. Energy=    -382.9818304       time=       3.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.5472840 0.30006         -382.2472231 0.73461         -382.9818304  27.181  22.840   1.992  72.798
        *NEW* (Placed in 7)                                     Known (#5)
 Unconnected minimum 7 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 18 >>>>>>>>>>>>>>>>>>>>> 7 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      5 steps with      1 missing connections, weight=     23855.    
 decide> The unconnected minima in the chain and their distances are:
     5       28.79     6 
 

 tryconnect> 280-iteration DNEB run for minima 5_F and 6_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.0970 Dev= 0.80% S= 30.31 time= 3.00
 Following    1 images are candidates for TS:    2  
 bfgsts> WARNING *** initial eigenvalue is positive - increase NEBK?
 Converged to TS (number of iterations):         85
 DNEB run yielded 1 true transition state(s) time=   6.35

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                     958 steps. Energy=    -382.9818304       time=       2.16
 Minus side of path:                    1333 steps. Energy=    -385.7074136       time=       4.10

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -382.9818304 0.81993E-01     -382.8998377  2.8076         -385.7074136  24.579  24.431   1.858  78.020
        Known (#5)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 19 >>>>>>>>>>>>>>>>>>>>> 8 minima and 8 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      6 steps with      1 missing connections, weight=     1012.1    
 decide> The unconnected minima in the chain and their distances are:
     8       10.04     6 
 

 tryconnect> 105-iteration DNEB run for minima 6_S and 8_F using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1580 Dev= 0.49% S= 10.42 time= 0.49
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         17
 DNEB run yielded 1 true transition state(s) time=   3.14

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     987 steps. Energy=    -385.7074136       time=       2.38
 Minus side of path:                    1013 steps. Energy=    -388.9567169       time=       2.46

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.7074136 0.39733         -385.3100792  3.6466         -388.9567169  10.662  10.041   4.711  30.779
        Known (#8)                                              Known (#6)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   1     -381.5798872 0.14148        -381.4384034  4.3306        -385.7689833  44.099  37.461   1.644  88.178
   6     -385.7689833 0.56360        -385.2053833  3.7513        -388.9567169  53.140  49.589   1.747  82.978
   9     -388.9567169  3.6466        -385.3100792 0.39733        -385.7074136  10.662  10.041   4.711  30.779
   8     -385.7074136  2.8076        -382.8998377 0.81993E-01    -382.9818304  24.579  24.431   1.858  78.020
   5     -382.9818304 0.97546        -382.0063726  4.5719        -386.5783153  78.317  71.338   1.685  86.060
   3     -386.5783153  2.9478        -383.6304813  2.0141        -385.6445936   6.539   5.768  23.993   6.043

 Number of TS in the path       =      6
 Number of cycles               =     19

 Elapsed time=                              1840.36
 OPTIM> # of energy calls=                          0 time=           0.00 %=  0.0
 OPTIM> # of energy+gradient calls=            386909 time=         424.68 %= 23.1
 OPTIM> # of energy+gradient+Hessian calls=      3897 time=          17.65 %=  1.0
