
 OPTIM version 22983, Copyright (C) David J. Wales
 OPTIM comes with ABSOLUTELY NO WARRANTY; for details supply WARRANTY as an input keyword.
 This is free software, and you are welcome to redistribute it
 under certain conditions; provide keyword COPYRIGHT to see the details.

 getparams> Number of atoms (or variables)  determined as    145
 keyword> Local permutational alignment: alignment threshold=        1.00000
 keyword> Local permutational alignment: alignment cutoff=           5.00000
 keyword> Number of groups of permutable atoms=     6
CHARMMTYPE set to  2
1
                 Chemistry at HARvard Macromolecular Mechanics
                   (CHARMM) - Developmental Version 35b4   February 15, 2010   
       Copyright(c) 1984-2001  President and Fellows of Harvard College
                              All Rights Reserved
      Current operating system: Linux-2.6.16.54-0.2.5-smp(x86_64)@comp29.ch.
                 Created on  5/28/12 at 13:11:20 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>> Choosing internal or Cartesian coordinates for interpolation, based on max energy.
 KeyInt>> Permuting endpoint atoms to minimise torsion distance
 OPTIM> Using translational/rotational ev shift=     1000000.000    
 OPTIM> Initial energy=    -380.1934631     RMS force=    0.9683759579E-06
 OPTIM> Final energy  =    -393.5152156     RMS force=    0.9313498148E-06
 KeyConnect> Maximum cycles = 50, maximum images = 23
 KeyConnect> Maximum attempts per pair of minima = 3, with increment image density of 2.00
 KeyConnect> Image density = 0.30, iteration density = 35.00
 KeyNEB> Initial and final NEB force constants     10.00000000        10.00000000     factor=    1.010000000    
 KeyNEB> Number of images will vary depending on the separation of the endpoints
 KeyGrad> Overall rotation and translation will NOT be removed
 KeyGrad> Using doubly nudged elastic band gradient
 KeyOutput> Transition state candidates will be optimized
 KeyOutput> Concise printing during transition states optimization
 KeyOutput> Transition state candidates are maxima along NEB
 KeyMin> Maximal number of iterations will vary, depending on the number of images in the band
 KeyMin> RMS convergence criterion is set to 0.001
 KeyMin> L-BFGS minimization
 KeyLBFGS> Maximum step size per image =     0.2000000000    
 KeyLBFGS> 4 Hessian updates per iteration
 KeyLBFGS> Guess for inverse Hessian diagonal elements =     0.1000000000E-02
 KeyTau> Using Henkelman and Jonsson's improved tangent
 KeyDecide> Cost function in Dijkstra algorithm is D^3

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

 tryconnect> 735-iteration DNEB run for minima 1_S and 2_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.2118582465    
 Double-ended search iterations= 735 RMS= 0.0390 Dev= 3.52% S= 83.99 time= 19.00
 Following    1 images are candidates for TS:   10  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  20.94
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 2 >>>>>>>>>>>>>>>>>>>>> 2 minima and 0 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      1 steps with      1 missing connections, weight=    0.76076E+06
 decide> The unconnected minima in the chain and their distances are:
     2       72.46     1 
 

 tryconnect> 805-iteration DNEB run for minima 1_S and 2_F using 23 images  (DNEB attempt #2)  ...
 lbfgs> Final DNEB force constant     0.1580918855    
 Double-ended search iterations= 805 RMS= 0.0430 Dev= 4.41% S= 85.49 time= 22.88
 Following    1 images are candidates for TS:   11  
 Converged to TS (number of iterations):         97
 DNEB run yielded 1 true transition state(s) time=  10.21

 >>>>>  Path run for ts 1 ...
 Plus  side of path:                     974 steps. Energy=    -393.5152156       time=       2.37
 Minus side of path:                     912 steps. Energy=    -392.6501930       time=       2.07

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -393.5152156  1.0177         -392.4975239 0.15267         -392.6501930   4.944   4.561   4.332  33.469
        Known (#2)                                              *NEW* (Placed in 3)
 Unconnected minimum 3 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 3 >>>>>>>>>>>>>>>>>>>>> 3 minima and 1 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      2 steps with      1 missing connections, weight=    0.36996E+06
 decide> The unconnected minima in the chain and their distances are:
     3       71.79     1 
 

 tryconnect> 735-iteration DNEB run for minima 1_S and 3_F using 21 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1433940004    
 Double-ended search iterations= 735 RMS= 0.0453 Dev= 3.86% S= 83.72 time= 18.80
 Following    1 images are candidates for TS:   10  
 Converged to TS (number of iterations):        142
 DNEB run yielded 1 true transition state(s) time=  12.34

 >>>>>  Path run for ts 2 ...
 Plus  side of path:                    1067 steps. Energy=    -385.0497739       time=       2.59
 Minus side of path:                    1006 steps. Energy=    -384.5540878       time=       2.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0497739  4.4991         -380.5506335  4.0035         -384.5540878  30.092  27.680   1.670  86.838
        *NEW* (Placed in 4)                                     *NEW* (Placed in 5)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 4 >>>>>>>>>>>>>>>>>>>>> 5 minima and 2 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      3 steps with      2 missing connections, weight=    0.15774E+06
 decide> The unconnected minima in the chain and their distances are:
     2       45.35     5     4       40.10     1 
 

 tryconnect> 455-iteration DNEB run for minima 2_F and 5_U using 13 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1179705990    
 Double-ended search iterations= 455 RMS= 0.0790 Dev= 1.81% S= 58.54 time= 7.72
 Following    1 images are candidates for TS:    9  
 Converged to TS (number of iterations):         83
 DNEB run yielded 1 true transition state(s) time=   8.57

 >>>>>  Path run for ts 3 ...
 Plus  side of path:                     973 steps. Energy=    -380.9785863       time=       4.02
 Minus side of path:                     988 steps. Energy=    -380.3652546       time=       3.96

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9785863 0.74253         -380.2360595 0.12920         -380.3652546  12.310  10.186   5.877  24.671
        *NEW* (Placed in 6)                                     *NEW* (Placed in 7)
 Connection established between members of the U set.

 tryconnect> 420-iteration DNEB run for minima 1_S and 4_U using 12 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.1659964797    
 Double-ended search iterations= 420 RMS= 0.1778 Dev= 4.62% S= 45.97 time= 5.87
 Following    2 images are candidates for TS:    2    7  
 Converged to TS (number of iterations):         29
 Converged to TS (number of iterations):         30
 DNEB run yielded 2 true transition state(s) time=   8.83

 >>>>>  Path run for ts 4 ...
 Plus  side of path:                    1044 steps. Energy=    -380.1934631       time=       3.43
 Minus side of path:                    1047 steps. Energy=    -385.0473946       time=       2.36

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.1934631 0.61441         -379.5790581  5.4683         -385.0473946  19.229  14.885   3.398  42.666
        Known (#1)                                              *NEW* (Placed in 8)
 Unconnected minimum 8 found its way to S set.

 >>>>>  Path run for ts 5 ...
 Plus  side of path:                    1094 steps. Energy=    -385.0497739       time=       2.57
 Minus side of path:                    1055 steps. Energy=    -385.0473946       time=       2.31

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -385.0497739  1.4302         -383.6196226  1.4278         -385.0473946  38.844  35.320   1.778  81.570
        Known (#4)                                              Known (#8)
 Unconnected minimum 4 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 5 >>>>>>>>>>>>>>>>>>>>> 8 minima and 5 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     30329.    
 decide> The unconnected minima in the chain and their distances are:
     3       23.27     7     6       26.07     5 
 

 tryconnect> 210-iteration DNEB run for minima 3_F and 7_U using 6 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      1.288396211    
 Double-ended search iterations= 210 RMS= 0.2510 Dev= 0.40% S= 25.25 time= 1.70
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        108
 DNEB run yielded 1 true transition state(s) time=   8.29
 isnewts> transition state is the same as number        3 energy=     -380.2360595431
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 6 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                     996 steps. Energy=    -380.3652546       time=       2.27
 Minus side of path:                     967 steps. Energy=    -380.9785863       time=       2.16

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.3652546 0.12920         -380.2360595 0.74253         -380.9785863  12.310  10.186   5.876  24.677
        Known (#7)                                              Known (#6)
 Connection established between members of the U set.

 tryconnect> 245-iteration DNEB run for minima 5_S and 6_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0612 Dev= 0.30% S= 27.04 time= 2.25
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         46
 DNEB run yielded 1 true transition state(s) time=   4.52

 >>>>>  Path run for ts 7 ...
 Plus  side of path:                     936 steps. Energy=    -380.9785863       time=       2.05
 Minus side of path:                    1227 steps. Energy=    -385.1178926       time=       3.32

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -380.9785863 0.27134         -380.7072506  4.4106         -385.1178926  29.353  25.438   1.907  76.029
        Known (#6)                                              *NEW* (Placed in 9)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 6 >>>>>>>>>>>>>>>>>>>>> 9 minima and 7 ts are known >>>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      2 missing connections, weight=     13127.    
 decide> The unconnected minima in the chain and their distances are:
     2       23.52     7     9        4.83     5 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 7_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.4208 Dev= 0.98% S= 25.81 time= 2.31
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        158
 DNEB run yielded 1 true transition state(s) time=  11.90

 >>>>>  Path run for ts 8 ...
 Plus  side of path:                    1691 steps. Energy=    -387.3512235       time=       6.13
 Minus side of path:                     995 steps. Energy=    -383.2817337       time=       2.27

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3512235  8.1154         -379.2358248  4.0459         -383.2817337  53.269  48.927   3.110  46.631
        *NEW* (Placed in 10)                                    *NEW* (Placed in 11)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 5_S and 9_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      5.050679530    
 Double-ended search iterations= 70 RMS= 0.0853 Dev= 0.39% S= 4.91 time= 0.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         24
 DNEB run yielded 1 true transition state(s) time=   3.07

 >>>>>  Path run for ts 9 ...
 Plus  side of path:                     922 steps. Energy=    -384.5540878       time=       1.98
 Minus side of path:                     977 steps. Energy=    -385.1178926       time=       2.20

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -384.5540878 0.18849E-01     -384.5352389 0.58265         -385.1178926   5.093   4.831   5.438  26.666
        Known (#5)                                              Known (#9)
 Unconnected minimum 9 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 7 >>>>>>>>>>>>>>>>>>>>> 11 minima and 9 ts are known >>>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      2 missing connections, weight=     16134.    
 decide> The unconnected minima in the chain and their distances are:
     3       24.27    11    10       12.25     9 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 11_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1220 Dev= 1.71% S= 27.42 time= 2.31
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         60
 DNEB run yielded 1 true transition state(s) time=   5.28

 >>>>>  Path run for ts 10 ...
 Plus  side of path:                    1029 steps. Energy=    -387.2712133       time=       2.42
 Minus side of path:                    1038 steps. Energy=    -383.3834834       time=       2.44

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  6.3838         -380.8874369  2.4960         -383.3834834  18.761  14.827   2.456  59.035
        *NEW* (Placed in 12)                                    *NEW* (Placed in 13)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 9_S and 10_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.1102 Dev= 0.27% S= 12.47 time= 0.47
 Following    1 images are candidates for TS:    2  
 Converged to TS (number of iterations):         30
 DNEB run yielded 1 true transition state(s) time=   3.73

 >>>>>  Path run for ts 11 ...
 Plus  side of path:                     951 steps. Energy=    -387.3512235       time=       2.12
 Minus side of path:                     946 steps. Energy=    -385.1178926       time=       2.08

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3512235  3.0814         -384.2698644 0.84803         -385.1178926  13.576  12.255   5.517  26.281
        Known (#10)                                             Known (#9)
 Unconnected minimum 10 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 8 >>>>>>>>>>>>>>>>>>>>> 13 minima and 11 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     14792.    
 decide> The unconnected minima in the chain and their distances are:
     3       24.08    12    12        9.40    11 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 12_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1323 Dev= 1.81% S= 25.43 time= 2.32
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        149
 DNEB run yielded 1 true transition state(s) time=   9.78

 >>>>>  Path run for ts 12 ...
 Plus  side of path:                    1492 steps. Energy=    -390.2546329       time=       4.84
 Minus side of path:                     945 steps. Energy=    -387.2712133       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  3.0461         -387.2085347 0.62679E-01     -387.2712133  41.859  41.058   2.263  64.068
        *NEW* (Placed in 14)                                    Known (#12)
 Connection established between members of the U set.

 tryconnect> 70-iteration DNEB run for minima 11_S and 12_U using 2 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      8.227024748    
 Double-ended search iterations= 70 RMS= 0.5677 Dev= 0.81% S= 9.78 time= 0.24
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         54
 DNEB run yielded 1 true transition state(s) time=   4.97
 isnewts> transition state is the same as number       10 energy=     -380.8874368573
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 13 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1033 steps. Energy=    -387.2712133       time=       2.43
 Minus side of path:                    1060 steps. Energy=    -383.3834834       time=       2.53

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.2712133  6.3838         -380.8874369  2.4960         -383.3834834  18.762  14.829   2.450  59.177
        Known (#12)                                             Known (#13)
 Connection established between members of the U set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 9 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     15438.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.90    11 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 11_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1205 Dev= 1.19% S= 27.98 time= 2.32
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         65
 DNEB run yielded 1 true transition state(s) time=   5.54
 isnewts> transition state is the same as number       10 energy=     -380.8874368573
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 10 >>>>>>>>>>>>>>>>>>>>> 14 minima and 13 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      2 missing connections, weight=     15651.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.29    12    13       10.95    11 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 12_U using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0650 Dev= 1.14% S= 25.14 time= 2.33
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        149
 DNEB run yielded 1 true transition state(s) time=   9.84
 isnewts> transition state is the same as number       12 energy=     -387.2085347170
 tryconnect> Try the path again for ts      1 with pushoff=    0.1000000000E-01

 >>>>>  Path run for ts 14 ...
 tryconnect> Trying this transition state path again with pushoff=    0.1000000000E-01
 Plus  side of path:                    1492 steps. Energy=    -390.2546329       time=       4.86
 Minus side of path:                     945 steps. Energy=    -387.2712133       time=       2.09

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -390.2546329  3.0461         -387.2085347 0.62679E-01     -387.2712133  41.843  41.042   2.273  63.792
        Known (#14)                                             Known (#12)
 Connection established between members of the U set.

 tryconnect> 105-iteration DNEB run for minima 11_S and 13_U using 3 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant      3.589423646    
 Double-ended search iterations= 105 RMS= 0.0293 Dev= 0.03% S= 10.97 time= 0.47
 Following    1 images are candidates for TS:    1  
 Converged to TS (number of iterations):         25
 DNEB run yielded 1 true transition state(s) time=   3.41

 >>>>>  Path run for ts 15 ...
 Plus  side of path:                    1114 steps. Energy=    -383.3834834       time=       2.76
 Minus side of path:                     957 steps. Energy=    -383.2817337       time=       2.12

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3834834 0.14406         -383.2394210 0.42313E-01     -383.2817337  11.070  10.947   2.882  50.320
        Known (#13)                                             Known (#11)
 Unconnected minimum 13 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 11 >>>>>>>>>>>>>>>>>>>>> 14 minima and 15 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      9 steps with      1 missing connections, weight=     15840.    
 decide> The unconnected minima in the chain and their distances are:
     3       25.11    13 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 13_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1310 Dev= 1.40% S= 28.10 time= 2.32
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):        110
 DNEB run yielded 1 true transition state(s) time=   8.13

 >>>>>  Path run for ts 16 ...
 Plus  side of path:                    1217 steps. Energy=    -383.3834834       time=       3.27
 Minus side of path:                     972 steps. Energy=    -381.8462331       time=       2.19

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3834834  2.0931         -381.2903730 0.55586         -381.8462331  18.735   9.506   4.030  35.982
        Known (#13)                                             *NEW* (Placed in 15)
 Unconnected minimum 15 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 12 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     17444.    
 decide> The unconnected minima in the chain and their distances are:
     2       25.93    13 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 13_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3868 Dev= 0.66% S= 28.49 time= 2.33
 Following    1 images are candidates for TS:    6  
 Converged to TS (number of iterations):         69
 DNEB run yielded 1 true transition state(s) time=   6.03
 isnewts> transition state is the same as number       10 energy=     -380.8874368573
 tryconnect> Will not repeat search for TS      1 same as TS     10
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 13 >>>>>>>>>>>>>>>>>>>>> 15 minima and 16 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has     10 steps with      1 missing connections, weight=     20786.    
 decide> The unconnected minima in the chain and their distances are:
     3       27.50    15 
 

 tryconnect> 280-iteration DNEB run for minima 3_F and 15_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3227 Dev= 0.60% S= 30.48 time= 3.01
 No maximum in profile - using highest image
 Following    0 images are candidates for TS:    8  
 Converged to TS (number of iterations):         31
 DNEB run yielded 1 true transition state(s) time=   3.75

 >>>>>  Path run for ts 17 ...
 Plus  side of path:                     963 steps. Energy=    -381.8462331       time=       2.15
 Minus side of path:                    1319 steps. Energy=    -387.2712133       time=       3.80

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -381.8462331 0.31398E-01     -381.8148349  5.4564         -387.2712133  15.633  14.599   2.104  68.922
        Known (#15)                                             Known (#12)
 Alternative path found between members of the S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 14 >>>>>>>>>>>>>>>>>>>>> 15 minima and 17 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     21771.    
 decide> The unconnected minima in the chain and their distances are:
     3       27.92     6 
 

 tryconnect> 280-iteration DNEB run for minima 3_F and 6_S using 8 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.6507276371    
 Double-ended search iterations= 280 RMS= 0.3922 Dev= 1.11% S= 31.71 time= 2.98
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):        132
 DNEB run yielded 1 true transition state(s) time=   8.92

 >>>>>  Path run for ts 18 ...
 Plus  side of path:                    1477 steps. Energy=    -387.3512235       time=       4.72
 Minus side of path:                     961 steps. Energy=    -379.8205483       time=       2.17

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.3512235  7.8977         -379.4534824 0.36707         -379.8205483  41.184  36.777   3.052  47.516
        Known (#10)                                             *NEW* (Placed in 16)
 Unconnected minimum 16 found its way to S set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 15 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      7 steps with      1 missing connections, weight=     14295.    
 decide> The unconnected minima in the chain and their distances are:
     2       24.27    16 
 

 tryconnect> 245-iteration DNEB run for minima 2_F and 16_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.3247 Dev= 2.84% S= 28.31 time= 2.35
 Following    1 images are candidates for TS:    5  
 Failed to converge to TS (number of iterations):        251
 DNEB run yielded 0 true transition state(s) time=  16.93
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 16 >>>>>>>>>>>>>>>>>>>>> 16 minima and 18 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     15630.    
 decide> The unconnected minima in the chain and their distances are:
     3       25.00    16 
 

 tryconnect> 245-iteration DNEB run for minima 3_F and 16_S using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.1256 Dev= 1.59% S= 28.10 time= 2.36
 Following    1 images are candidates for TS:    5  
 Converged to TS (number of iterations):         88
 DNEB run yielded 1 true transition state(s) time=   6.75

 >>>>>  Path run for ts 19 ...
 Plus  side of path:                     986 steps. Energy=    -387.6615209       time=       2.31
 Minus side of path:                     996 steps. Energy=    -393.5152156       time=       2.34

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -387.6615209  3.8530         -383.8085340  9.7067         -393.5152156  19.556  14.047   5.257  27.583
        *NEW* (Placed in 17)                                    Known (#2)
 Unconnected minimum 17 found its way to F set.
 >>>>>>>>>>>>>>>>>>>>> CONNECT CYCLE 17 >>>>>>>>>>>>>>>>>>>>> 17 minima and 19 ts are known >>>>>>>>>>>>>>>>>
 decide> Shortest path in Dijkstra has      8 steps with      1 missing connections, weight=     13915.    
 decide> The unconnected minima in the chain and their distances are:
    17       24.05    11 
 

 tryconnect> 245-iteration DNEB run for minima 11_S and 17_F using 7 images  (DNEB attempt #1)  ...
 lbfgs> Final DNEB force constant     0.9156391332    
 Double-ended search iterations= 245 RMS= 0.0678 Dev= 1.08% S= 25.00 time= 2.31
 Following    1 images are candidates for TS:    3  
 Converged to TS (number of iterations):         58
 DNEB run yielded 1 true transition state(s) time=   6.37

 >>>>>  Path run for ts 20 ...
 Plus  side of path:                     999 steps. Energy=    -383.3834834       time=       2.29
 Minus side of path:                    1130 steps. Energy=    -387.6615209       time=       2.89

         E+        Ets - E+           Ets       Ets - E-           E-          S       D      gamma   ~N
     -383.3834834  1.1423         -382.2411419  5.4204         -387.6615209  31.164  26.882   2.297  63.114
        Known (#13)                                             Known (#17)
 Connected path found
  ts        E+         Ets - E+          Ets       Ets - E-          E-          S       D      gamma   ~N
   4     -380.1934631 0.61441        -379.5790581  5.4683        -385.0473946  19.229  14.885   3.398  42.666
   5     -385.0473946  1.4278        -383.6196226  1.4302        -385.0497739  38.844  35.320   1.778  81.570
   2     -385.0497739  4.4991        -380.5506335  4.0035        -384.5540878  30.092  27.680   1.670  86.838
   9     -384.5540878 0.18849E-01    -384.5352389 0.58265        -385.1178926   5.093   4.831   5.438  26.666
  11     -385.1178926 0.84803        -384.2698644  3.0814        -387.3512235  13.576  12.255   5.517  26.281
   8     -387.3512235  8.1154        -379.2358248  4.0459        -383.2817337  53.269  48.927   3.110  46.631
  15     -383.2817337 0.42313E-01    -383.2394210 0.14406        -383.3834834  11.070  10.947   2.882  50.320
  20     -383.3834834  1.1423        -382.2411419  5.4204        -387.6615209  31.164  26.882   2.297  63.114
  19     -387.6615209  3.8530        -383.8085340  9.7067        -393.5152156  19.556  14.047   5.257  27.583

 Number of TS in the path       =      9
 Number of cycles               =     17

 Elapsed time=                               408.92
 OPTIM> # of energy calls=                        398 time=           0.48 %=  0.1
 OPTIM> # of energy+gradient calls=            156684 time=         189.89 %= 46.4
 OPTIM> # of energy+gradient+Hessian calls=      2237 time=           9.15 %=  2.2
